CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16687_p7 (13073)

Formula C₄₆H₇₁N₁₀O₁₅S

MW 1036.19

InChIKey VRNHFZYMPDKTBS-UQNLECQSNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 145

Number_Heavy_Atoms 72

Number_Rings 2

Number_Bonds 146

Rotat_Bonds 42

Unbranched_Chain 4

Chiral_Centers 10

ONatoms 25

HB_Donor 13

HB_Acceptor 15

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 25

Lipinski_Violations 3

XLogP3 0

XLogP -1.68

logP -0.4538

PSA 421.11

MR 266.076

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -754.81702

PM7_Total_Energy_ev -13084.31006

PM7_Electronic_Energy_ev -197330.16246

PM7_Dipole_Debye 16.64179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.622

PM7_LUMO_Energy_ev 1.809

PM7_COSMO_Area_square_ang 811.2

PM7_COSMO_Volue_cubic_ang 1247.33

PM7_Electron_Affinity_ev -1.809

PM7_Ionization_Energy_ev 6.622

PM7_Energy_Gap_ev 8.431

PM7_Global_Hardness_ev 4.2155

PM7_Global_Softness_ev 0.23721978412999645

PM7_Chemical_Potential_ev -2.4065

PM7_Electronigativity_ev 2.4065

PM7_Back_Donation_Energy_ev -1.053875

PM7_Electrophilicity_ev 0.6868986181947574

OPENEYE_Name (3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{R})-2-azaniumylpropanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1~{R})-1-carboxylatoethyl]amino]-4-oxo-butanoate

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)[O-])C)CC(=O)[O-])NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(C)[NH3+])O

Canonical_SMILES CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C)CC(=O)O)Cc1ccc(cc1)O)C)C(C)C)CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]([NH3+])C)CO

InChI 1/C46H72N10O15S/c1-22(2)18-30(52-39(63)29(15-17-72-8)50-43(67)34-10-9-16-56(34)45(69)33(21-57)54-37(61)24(5)47)42(66)55-36(23(3)4)44(68)48-25(6)38(62)51-31(19-27-11-13-28(58)14-12-27)41(65)53-32(20-35(59)60)40(64)49-26(7)46(70)71/h11-14,22-26,29-34,36,57-58H,9-10,15-21,47H2,1-8H3,(H,48,68)(H,49,64)(H,50,67)(H,51,62)(H,52,63)(H,53,65)(H,54,61)(H,55,66)(H,59,60)(H,70,71)/p-1/fC46H71N10O15S/h47-55H/q-1

InChI_3D 1S/C46H72N10O15S/c1-22(2)18-30(52-39(63)29(15-17-72-8)50-43(67)34-10-9-16-56(34)45(69)33(21-57)54-37(61)24(5)47)42(66)55-36(23(3)4)44(68)48-25(6)38(62)51-31(19-27-11-13-28(58)14-12-27)41(65)53-32(20-35(59)60)40(64)49-26(7)46(70)71/h11-14,22-26,29-34,36,57-58H,9-10,15-21,47H2,1-8H3,(H,48,68)(H,49,64)(H,50,67)(H,51,62)(H,52,63)(H,53,65)(H,54,61)(H,55,66)(H,59,60)(H,70,71)/p+1/t24-,25+,26-,29+,30+,31+,32+,33+,34+,36+/m1/s1

AuxInfo 1/1/N:25,26,27,28,22,23,24,29,18,19,1,2,3,4,32,20,35,33,30,31,34,45,46,37,38,44,5,6,40,41,39,43,36,21,16,42,9,10,12,15,11,13,7,14,8,17,48,51,56,49,52,53,55,50,54,47,71,68,66,69,59,60,62,65,61,63,57,64,58,67,70,72/E:(1,2)(3,4)(11,12)(13,14)(59,60)(70,71)/F:m/E:m/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNNOOOOOOOOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;;;s18;s18;s7s19;;;;;;;;;s5;s16;;;;s32;s8s34;s9s22;s10s23;s11s30;s12s32;s13s33;s14;s15s31;s17s24;s25s26s33;s27s28s42;s8s20s21;s37;s7s40;s9s36;s14s38;s10s39;s12s41;s13s42;s11s43;s15s44;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;s6;s16;s17;s34;s29s35;s1;s2;s3;s4;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s48;s48;s49;s50;s51;s52;s53;s54;s55;s56;s68;s71;s48;/rC:12.7866,-2.2476,0;13.6525,-3.751,0;13.6577,-1.7459,0;14.5236,-3.2494,0;12.7885,-3.2476,0;14.5306,-2.2443,0;1.8142,1.8173,0;.4981,3.2926,0;-1.237,5.2899,0;10.4073,-2.888,0;9.5389,-5.1191,0;3.8124,.0831,0;5.8105,-1.6511,0;8.1762,-2.0196,0;9.9024,-7.4856,0;12.1343,-7.6219,0;7.536,-7.8491,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.6051,6.6554,0;9.4091,-1.1549,0;7.9006,-9.2155,0;7.9111,.7127,0;6.5455,1.0802,0;6.9421,-3.8843,0;5.5765,-3.5168,0;6.7795,2.946,0;11.272,-4.121,0;11.2688,-7.121,0;4.1799,1.4487,0;6.178,-.2854,0;.13,4.6581,0;5.0464,1.9478,0;-.3687,3.7913,0;-2.1038,5.7886,0;9.9082,-2.0215,0;10.4054,-4.6201,0;3.3133,.9497,0;5.3115,-.7845,0;7.3096,-2.5187,0;10.4033,-6.6201,0;8.4015,-8.35,0;7.0446,.2136,0;6.4431,-3.0178,0;.5008,1.5426,0;-2.9706,6.2873,0;2.8142,1.8162,0;-1.2355,4.2899,0;9.0417,-2.5205,0;9.9064,-3.7535,0;4.8124,.082,0;6.8105,-1.6521,0;9.5378,-6.1191,0;8.9024,-7.4845,0;1.3151,2.6838,0;1.3634,3.7939,0;-.3717,5.7913,0;11.4073,-2.8891,0;8.6734,-4.6182,0;3.3115,-.7824,0;5.3096,-2.5166,0;8.1772,-1.0196,0;10.4015,-8.3521,0;12.1332,-8.6219,0;7.537,-6.8491,0;15.3972,-1.7452,0;13.0009,-7.1228,0;6.6694,-8.3481,0;.6287,5.5249,0;5.913,2.4469,0;12.3535,-1.9977,0;13.6513,-4.251,0;13.6568,-1.2459,0;14.9556,-3.5011,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.1717,6.4061,0;-2.0385,6.9048,0;-1.3558,7.0888,0;8.9759,-1.4044,0;9.8424,-.9054,0;9.1596,-.7216,0;8.3333,-9.4659,0;7.4678,-8.965,0;7.6501,-9.6482,0;7.6616,1.146,0;8.3444,.9623,0;8.1607,.2794,0;6.296,1.5135,0;6.1122,.8307,0;6.9788,1.3297,0;7.3754,-3.6348,0;6.5089,-4.1339,0;7.1917,-4.3176,0;5.826,-3.9501,0;5.327,-3.0836,0;5.1432,-3.7664,0;7.0291,2.5127,0;6.53,3.3793,0;7.2128,3.1955,0;11.5215,-4.5543,0;11.0225,-3.6877,0;11.0184,-7.5537,0;11.5193,-6.6882,0;4.4294,1.0155,0;3.9303,1.882,0;6.4275,-.7187,0;5.9285,.1478,0;.5634,4.4087,0;-.3034,4.9074,0;5.296,1.5145,0;4.7969,2.3811,0;-.618,3.3579,0;-2.3531,5.3552,0;10.3415,-1.7719,0;10.655,-5.0533,0;2.88,.7001,0;4.8782,-1.034,0;7.5591,-2.952,0;10.6538,-6.1873,0;8.8342,-8.6004,0;7.2941,-.2196,0;6.1935,-2.5845,0;-2.7212,6.7207,0;-3.2199,5.8539,0;3.0647,2.249,0;-1.6681,4.0393,0;9.0411,-3.0205,0;9.4064,-3.753,0;5.0628,.5148,0;7.061,-1.2194,0;9.1045,-6.3687,0;8.6529,-7.0512,0;15.3977,-1.2452,0;1.1287,5.5256,0;-3.404,6.5366,0;

Duplicates DB16687_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16687_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16687_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16687_p7.sdf

Formula	C₄₆H₇₁N₁₀O₁₅S
MW	1036.19
InChIKey	VRNHFZYMPDKTBS-UQNLECQSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	145
Number_Heavy_Atoms	72
Number_Rings	2
Number_Bonds	146
Rotat_Bonds	42
Unbranched_Chain	4
Chiral_Centers	10
ONatoms	25
HB_Donor	13
HB_Acceptor	15
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	25
Lipinski_Violations	3
XLogP3	0
XLogP	-1.68
logP	-0.4538
PSA	421.11
MR	266.076
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-754.81702
PM7_Total_Energy_ev	-13084.31006
PM7_Electronic_Energy_ev	-197330.16246
PM7_Dipole_Debye	16.64179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.622
PM7_LUMO_Energy_ev	1.809
PM7_COSMO_Area_square_ang	811.2
PM7_COSMO_Volue_cubic_ang	1247.33
PM7_Electron_Affinity_ev	-1.809
PM7_Ionization_Energy_ev	6.622
PM7_Energy_Gap_ev	8.431
PM7_Global_Hardness_ev	4.2155
PM7_Global_Softness_ev	0.23721978412999645
PM7_Chemical_Potential_ev	-2.4065
PM7_Electronigativity_ev	2.4065
PM7_Back_Donation_Energy_ev	-1.053875
PM7_Electrophilicity_ev	0.6868986181947574
OPENEYE_Name	(3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{R})-2-azaniumylpropanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1~{R})-1-carboxylatoethyl]amino]-4-oxo-butanoate
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)[O-])C)CC(=O)[O-])NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(C)[NH3+])O
Canonical_SMILES	CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C)CC(=O)O)Cc1ccc(cc1)O)C)C(C)C)CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]([NH3+])C)CO
InChI	1/C46H72N10O15S/c1-22(2)18-30(52-39(63)29(15-17-72-8)50-43(67)34-10-9-16-56(34)45(69)33(21-57)54-37(61)24(5)47)42(66)55-36(23(3)4)44(68)48-25(6)38(62)51-31(19-27-11-13-28(58)14-12-27)41(65)53-32(20-35(59)60)40(64)49-26(7)46(70)71/h11-14,22-26,29-34,36,57-58H,9-10,15-21,47H2,1-8H3,(H,48,68)(H,49,64)(H,50,67)(H,51,62)(H,52,63)(H,53,65)(H,54,61)(H,55,66)(H,59,60)(H,70,71)/p-1/fC46H71N10O15S/h47-55H/q-1
InChI_3D	1S/C46H72N10O15S/c1-22(2)18-30(52-39(63)29(15-17-72-8)50-43(67)34-10-9-16-56(34)45(69)33(21-57)54-37(61)24(5)47)42(66)55-36(23(3)4)44(68)48-25(6)38(62)51-31(19-27-11-13-28(58)14-12-27)41(65)53-32(20-35(59)60)40(64)49-26(7)46(70)71/h11-14,22-26,29-34,36,57-58H,9-10,15-21,47H2,1-8H3,(H,48,68)(H,49,64)(H,50,67)(H,51,62)(H,52,63)(H,53,65)(H,54,61)(H,55,66)(H,59,60)(H,70,71)/p+1/t24-,25+,26-,29+,30+,31+,32+,33+,34+,36+/m1/s1
AuxInfo	1/1/N:25,26,27,28,22,23,24,29,18,19,1,2,3,4,32,20,35,33,30,31,34,45,46,37,38,44,5,6,40,41,39,43,36,21,16,42,9,10,12,15,11,13,7,14,8,17,48,51,56,49,52,53,55,50,54,47,71,68,66,69,59,60,62,65,61,63,57,64,58,67,70,72/E:(1,2)(3,4)(11,12)(13,14)(59,60)(70,71)/F:m/E:m/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNNOOOOOOOOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;;;s18;s18;s7s19;;;;;;;;;s5;s16;;;;s32;s8s34;s9s22;s10s23;s11s30;s12s32;s13s33;s14;s15s31;s17s24;s25s26s33;s27s28s42;s8s20s21;s37;s7s40;s9s36;s14s38;s10s39;s12s41;s13s42;s11s43;s15s44;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;s6;s16;s17;s34;s29s35;s1;s2;s3;s4;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s48;s48;s49;s50;s51;s52;s53;s54;s55;s56;s68;s71;s48;/rC:12.7866,-2.2476,0;13.6525,-3.751,0;13.6577,-1.7459,0;14.5236,-3.2494,0;12.7885,-3.2476,0;14.5306,-2.2443,0;1.8142,1.8173,0;.4981,3.2926,0;-1.237,5.2899,0;10.4073,-2.888,0;9.5389,-5.1191,0;3.8124,.0831,0;5.8105,-1.6511,0;8.1762,-2.0196,0;9.9024,-7.4856,0;12.1343,-7.6219,0;7.536,-7.8491,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.6051,6.6554,0;9.4091,-1.1549,0;7.9006,-9.2155,0;7.9111,.7127,0;6.5455,1.0802,0;6.9421,-3.8843,0;5.5765,-3.5168,0;6.7795,2.946,0;11.272,-4.121,0;11.2688,-7.121,0;4.1799,1.4487,0;6.178,-.2854,0;.13,4.6581,0;5.0464,1.9478,0;-.3687,3.7913,0;-2.1038,5.7886,0;9.9082,-2.0215,0;10.4054,-4.6201,0;3.3133,.9497,0;5.3115,-.7845,0;7.3096,-2.5187,0;10.4033,-6.6201,0;8.4015,-8.35,0;7.0446,.2136,0;6.4431,-3.0178,0;.5008,1.5426,0;-2.9706,6.2873,0;2.8142,1.8162,0;-1.2355,4.2899,0;9.0417,-2.5205,0;9.9064,-3.7535,0;4.8124,.082,0;6.8105,-1.6521,0;9.5378,-6.1191,0;8.9024,-7.4845,0;1.3151,2.6838,0;1.3634,3.7939,0;-.3717,5.7913,0;11.4073,-2.8891,0;8.6734,-4.6182,0;3.3115,-.7824,0;5.3096,-2.5166,0;8.1772,-1.0196,0;10.4015,-8.3521,0;12.1332,-8.6219,0;7.537,-6.8491,0;15.3972,-1.7452,0;13.0009,-7.1228,0;6.6694,-8.3481,0;.6287,5.5249,0;5.913,2.4469,0;12.3535,-1.9977,0;13.6513,-4.251,0;13.6568,-1.2459,0;14.9556,-3.5011,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.1717,6.4061,0;-2.0385,6.9048,0;-1.3558,7.0888,0;8.9759,-1.4044,0;9.8424,-.9054,0;9.1596,-.7216,0;8.3333,-9.4659,0;7.4678,-8.965,0;7.6501,-9.6482,0;7.6616,1.146,0;8.3444,.9623,0;8.1607,.2794,0;6.296,1.5135,0;6.1122,.8307,0;6.9788,1.3297,0;7.3754,-3.6348,0;6.5089,-4.1339,0;7.1917,-4.3176,0;5.826,-3.9501,0;5.327,-3.0836,0;5.1432,-3.7664,0;7.0291,2.5127,0;6.53,3.3793,0;7.2128,3.1955,0;11.5215,-4.5543,0;11.0225,-3.6877,0;11.0184,-7.5537,0;11.5193,-6.6882,0;4.4294,1.0155,0;3.9303,1.882,0;6.4275,-.7187,0;5.9285,.1478,0;.5634,4.4087,0;-.3034,4.9074,0;5.296,1.5145,0;4.7969,2.3811,0;-.618,3.3579,0;-2.3531,5.3552,0;10.3415,-1.7719,0;10.655,-5.0533,0;2.88,.7001,0;4.8782,-1.034,0;7.5591,-2.952,0;10.6538,-6.1873,0;8.8342,-8.6004,0;7.2941,-.2196,0;6.1935,-2.5845,0;-2.7212,6.7207,0;-3.2199,5.8539,0;3.0647,2.249,0;-1.6681,4.0393,0;9.0411,-3.0205,0;9.4064,-3.753,0;5.0628,.5148,0;7.061,-1.2194,0;9.1045,-6.3687,0;8.6529,-7.0512,0;15.3977,-1.2452,0;1.1287,5.5256,0;-3.404,6.5366,0;
Duplicates	DB16687_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16687_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16687_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16687_p7.sdf