CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09142_p7 (8776)

Formula C₄₉H₆₀N₁₀O₁₆S₃

MW 1141.25

InChIKey IZTQOLKUZKXIRV-YSHYQLFINA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 141

Number_Heavy_Atoms 78

Number_Rings 4

Number_Bonds 144

Rotat_Bonds 43

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 26

HB_Donor 13

HB_Acceptor 15

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 26

Lipinski_Violations 3

XLogP3 0

XLogP -5.24

logP 2.4712

PSA 487.4

MR 285.666

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -714.10904

PM7_Total_Energy_ev -13953.06807

PM7_Electronic_Energy_ev -190089.16369

PM7_Dipole_Debye 9.35972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.974

PM7_LUMO_Energy_ev 2.588

PM7_COSMO_Area_square_ang 942.86

PM7_COSMO_Volue_cubic_ang 1312.71

PM7_Electron_Affinity_ev -2.588

PM7_Ionization_Energy_ev 4.974

PM7_Energy_Gap_ev 7.562

PM7_Global_Hardness_ev 3.781

PM7_Global_Softness_ev 0.2644802962179318

PM7_Chemical_Potential_ev -1.193

PM7_Electronigativity_ev 1.193

PM7_Back_Donation_Energy_ev -0.94525

PM7_Electrophilicity_ev 0.18821065855593758

OPENEYE_Name (3~{S})-4-[[(1~{S})-2-[[(1~{S})-1-[[2-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-(carboxylatomethyl)-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-2-oxo-1-[(4-sulfonatooxyphenyl)methyl]ethyl]amino]-3-azaniumyl-4-oxo-butanoate

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)C(CC(=O)[O-])NC(=O)C(CCSC)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)CNC(=O)C(CCSC)NC(=O)C(Cc4ccc(cc4)OS(=O)(=O)[O-])NC(=O)C(CC(=O)[O-])[NH3+]

Canonical_SMILES CSCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)CCSC)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])Cc1ccc(cc1)OS(=O)(=O)O

InChI 1/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/p-2/fC49H60N10O16S3/h50,53-59H,51H2/q-2

InChI_3D 1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/p+1/t32-,34-,35-,36-,37-,38-,39-/m0/s1

AuxInfo 1/1/N:31,32,1,3,4,2,5,7,8,6,11,9,10,12,13,39,40,41,42,33,34,35,37,38,14,36,16,17,18,20,15,47,19,44,49,43,45,46,48,21,29,30,22,26,23,28,24,25,27,52,51,50,53,54,56,59,55,57,58,60,68,72,69,73,61,65,62,67,63,64,66,70,71,74,75,76,77,78/E:(4,5)(8,9)(12,13)(14,15)(61,62)(63,64)(72,73,74)/F:m/E:m/CRV:78.6/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNNNNOOOOOOOOOOOOO-O-O-OSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;;d6;d7s8;s9d10;d14s15;d11s15;s12d13;;;;;;;;;;;;;s16;s17;s18;s21;s29;s30;;;s39;s40;s22s33;s23s39;s24s34;s25s35;s26s37;s27s38;s28s40;s14s19;s22;s47;s23s36;s21s46;s27s43;s24s44;s26s45;s28s48;s25s49;d21;d22;d23;d24;d25;d26;d27;d28;d29;d30;;;s29;s30;;s20;s31s41;s32s42;d70d71s74s75;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s51;s52;s52;s53;s54;s55;s56;s57;s58;s59;s52;/rC:3.9856,-12.3803,0;;4.6569,-11.6391,0;3.0068,-12.1751,0;0,1.0058,0;.868,-.4978,0;4.3463,-10.6831,0;2.6962,-11.2191,0;10.3221,2.0115,0;9.1611,.7222,0;.868,1.5138,0;11.0691,1.3389,0;9.9081,.0496,0;3.2858,.5023,0;1.736,-.0012,0;3.3644,-10.4682,0;9.3719,1.6998,0;2.6938,-.3125,0;1.736,1.0058,0;10.8658,.3545,0;5.0059,-2.5748,0;1.7954,-8.875,0;7.116,-.9788,0;6.7331,1.3846,0;3.6207,-3.1657,0;6.8671,3.775,0;3.1067,-6.8719,0;3.9567,-4.6337,0;7.4623,5.9304,0;1.5377,-5.2787,0;3.4005,2.3671,0;7.4279,-5.609,0;3.0555,-9.5172,0;8.0714,2.8708,0;3.0028,-1.2636,0;5.957,-2.2659,0;6.7932,5.1873,0;2.4887,-4.9698,0;5.6298,.3596,0;5.8589,-4.0158,0;4.8867,1.0287,0;6.81,-3.7068,0;2.7465,-8.5661,0;6.3729,-.3096,0;7.4023,2.1277,0;3.3117,-2.2146,0;6.124,4.4442,0;2.7977,-5.9208,0;4.9078,-4.3247,0;2.6938,1.3169,0;1.0523,-8.2059,0;5.4548,3.7011,0;6.9081,-1.9569,0;4.2628,-1.9057,0;2.4375,-7.615,0;7.0421,.4335,0;6.6592,2.7969,0;3.7488,-5.6119,0;4.5988,-3.3737,0;4.798,-3.553,0;1.5875,-9.8532,0;8.0671,-.6698,0;5.755,1.5925,0;2.9515,-3.9088,0;7.8182,4.084,0;4.0848,-7.0799,0;3.2136,-3.9646,0;7.1534,6.8815,0;1.3297,-6.2569,0;12.8084,.4435,0;13.4263,-1.4587,0;8.4405,5.7224,0;.7946,-4.6096,0;14.0684,-.1986,0;12.1663,-.8166,0;4.1436,1.6979,0;7.1189,-4.6579,0;13.1174,-.5076,0;4.1401,-12.8558,0;-.4327,-.2506,0;5.1458,-11.7438,0;2.6728,-12.5472,0;-.4337,1.2545,0;.8677,-.9978,0;4.682,-10.3125,0;2.2069,-11.1166,0;10.4254,2.5007,0;8.6853,.5684,0;.868,2.0138,0;11.5441,1.4947,0;9.8026,-.4392,0;3.7858,.5023,0;3.0659,1.9955,0;3.7351,2.7386,0;3.0289,2.7017,0;6.9524,-5.7634,0;7.9034,-5.4545,0;7.5824,-6.0845,0;3.531,-9.3627,0;2.5799,-9.6716,0;7.6999,3.2054,0;8.406,3.2424,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.8025,-1.7903,0;6.1115,-2.7414,0;6.4216,5.5219,0;7.1647,4.8527,0;2.9643,-4.8153,0;2.3343,-4.4942,0;5.9644,.7311,0;5.2952,-.012,0;6.0134,-4.4913,0;5.7044,-3.5402,0;4.5521,.6572,0;5.2213,1.4003,0;7.2855,-3.5523,0;6.6555,-3.2313,0;3.222,-8.4116,0;6.0383,-.6812,0;7.7738,1.7931,0;2.8362,-2.3691,0;5.7525,4.7788,0;2.3222,-6.0753,0;5.0623,-4.8003,0;2.8483,1.7924,0;1.1563,-7.7168,0;.5768,-8.3604,0;5.0833,4.0356,0;5.8264,3.3665,0;7.2796,-2.2915,0;4.3668,-1.4166,0;1.9484,-7.511,0;7.5312,.3295,0;6.1836,2.6424,0;4.1203,-5.9464,0;4.9334,-3.0021,0;5.1203,3.3295,0;

Duplicates DB09142_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09142_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09142_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09142_p7.sdf

Formula	C₄₉H₆₀N₁₀O₁₆S₃
MW	1141.25
InChIKey	IZTQOLKUZKXIRV-YSHYQLFINA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	141
Number_Heavy_Atoms	78
Number_Rings	4
Number_Bonds	144
Rotat_Bonds	43
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	26
HB_Donor	13
HB_Acceptor	15
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	26
Lipinski_Violations	3
XLogP3	0
XLogP	-5.24
logP	2.4712
PSA	487.4
MR	285.666
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-714.10904
PM7_Total_Energy_ev	-13953.06807
PM7_Electronic_Energy_ev	-190089.16369
PM7_Dipole_Debye	9.35972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.974
PM7_LUMO_Energy_ev	2.588
PM7_COSMO_Area_square_ang	942.86
PM7_COSMO_Volue_cubic_ang	1312.71
PM7_Electron_Affinity_ev	-2.588
PM7_Ionization_Energy_ev	4.974
PM7_Energy_Gap_ev	7.562
PM7_Global_Hardness_ev	3.781
PM7_Global_Softness_ev	0.2644802962179318
PM7_Chemical_Potential_ev	-1.193
PM7_Electronigativity_ev	1.193
PM7_Back_Donation_Energy_ev	-0.94525
PM7_Electrophilicity_ev	0.18821065855593758
OPENEYE_Name	(3~{S})-4-[[(1~{S})-2-[[(1~{S})-1-[[2-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-(carboxylatomethyl)-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-2-oxo-1-[(4-sulfonatooxyphenyl)methyl]ethyl]amino]-3-azaniumyl-4-oxo-butanoate
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C(CC(=O)[O-])NC(=O)C(CCSC)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)CNC(=O)C(CCSC)NC(=O)C(Cc4ccc(cc4)OS(=O)(=O)[O-])NC(=O)C(CC(=O)[O-])[NH3+]
Canonical_SMILES	CSCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)CCSC)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])Cc1ccc(cc1)OS(=O)(=O)O
InChI	1/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/p-2/fC49H60N10O16S3/h50,53-59H,51H2/q-2
InChI_3D	1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/p+1/t32-,34-,35-,36-,37-,38-,39-/m0/s1
AuxInfo	1/1/N:31,32,1,3,4,2,5,7,8,6,11,9,10,12,13,39,40,41,42,33,34,35,37,38,14,36,16,17,18,20,15,47,19,44,49,43,45,46,48,21,29,30,22,26,23,28,24,25,27,52,51,50,53,54,56,59,55,57,58,60,68,72,69,73,61,65,62,67,63,64,66,70,71,74,75,76,77,78/E:(4,5)(8,9)(12,13)(14,15)(61,62)(63,64)(72,73,74)/F:m/E:m/CRV:78.6/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNNNNOOOOOOOOOOOOO-O-O-OSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;;d6;d7s8;s9d10;d14s15;d11s15;s12d13;;;;;;;;;;;;;s16;s17;s18;s21;s29;s30;;;s39;s40;s22s33;s23s39;s24s34;s25s35;s26s37;s27s38;s28s40;s14s19;s22;s47;s23s36;s21s46;s27s43;s24s44;s26s45;s28s48;s25s49;d21;d22;d23;d24;d25;d26;d27;d28;d29;d30;;;s29;s30;;s20;s31s41;s32s42;d70d71s74s75;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s51;s52;s52;s53;s54;s55;s56;s57;s58;s59;s52;/rC:3.9856,-12.3803,0;;4.6569,-11.6391,0;3.0068,-12.1751,0;0,1.0058,0;.868,-.4978,0;4.3463,-10.6831,0;2.6962,-11.2191,0;10.3221,2.0115,0;9.1611,.7222,0;.868,1.5138,0;11.0691,1.3389,0;9.9081,.0496,0;3.2858,.5023,0;1.736,-.0012,0;3.3644,-10.4682,0;9.3719,1.6998,0;2.6938,-.3125,0;1.736,1.0058,0;10.8658,.3545,0;5.0059,-2.5748,0;1.7954,-8.875,0;7.116,-.9788,0;6.7331,1.3846,0;3.6207,-3.1657,0;6.8671,3.775,0;3.1067,-6.8719,0;3.9567,-4.6337,0;7.4623,5.9304,0;1.5377,-5.2787,0;3.4005,2.3671,0;7.4279,-5.609,0;3.0555,-9.5172,0;8.0714,2.8708,0;3.0028,-1.2636,0;5.957,-2.2659,0;6.7932,5.1873,0;2.4887,-4.9698,0;5.6298,.3596,0;5.8589,-4.0158,0;4.8867,1.0287,0;6.81,-3.7068,0;2.7465,-8.5661,0;6.3729,-.3096,0;7.4023,2.1277,0;3.3117,-2.2146,0;6.124,4.4442,0;2.7977,-5.9208,0;4.9078,-4.3247,0;2.6938,1.3169,0;1.0523,-8.2059,0;5.4548,3.7011,0;6.9081,-1.9569,0;4.2628,-1.9057,0;2.4375,-7.615,0;7.0421,.4335,0;6.6592,2.7969,0;3.7488,-5.6119,0;4.5988,-3.3737,0;4.798,-3.553,0;1.5875,-9.8532,0;8.0671,-.6698,0;5.755,1.5925,0;2.9515,-3.9088,0;7.8182,4.084,0;4.0848,-7.0799,0;3.2136,-3.9646,0;7.1534,6.8815,0;1.3297,-6.2569,0;12.8084,.4435,0;13.4263,-1.4587,0;8.4405,5.7224,0;.7946,-4.6096,0;14.0684,-.1986,0;12.1663,-.8166,0;4.1436,1.6979,0;7.1189,-4.6579,0;13.1174,-.5076,0;4.1401,-12.8558,0;-.4327,-.2506,0;5.1458,-11.7438,0;2.6728,-12.5472,0;-.4337,1.2545,0;.8677,-.9978,0;4.682,-10.3125,0;2.2069,-11.1166,0;10.4254,2.5007,0;8.6853,.5684,0;.868,2.0138,0;11.5441,1.4947,0;9.8026,-.4392,0;3.7858,.5023,0;3.0659,1.9955,0;3.7351,2.7386,0;3.0289,2.7017,0;6.9524,-5.7634,0;7.9034,-5.4545,0;7.5824,-6.0845,0;3.531,-9.3627,0;2.5799,-9.6716,0;7.6999,3.2054,0;8.406,3.2424,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.8025,-1.7903,0;6.1115,-2.7414,0;6.4216,5.5219,0;7.1647,4.8527,0;2.9643,-4.8153,0;2.3343,-4.4942,0;5.9644,.7311,0;5.2952,-.012,0;6.0134,-4.4913,0;5.7044,-3.5402,0;4.5521,.6572,0;5.2213,1.4003,0;7.2855,-3.5523,0;6.6555,-3.2313,0;3.222,-8.4116,0;6.0383,-.6812,0;7.7738,1.7931,0;2.8362,-2.3691,0;5.7525,4.7788,0;2.3222,-6.0753,0;5.0623,-4.8003,0;2.8483,1.7924,0;1.1563,-7.7168,0;.5768,-8.3604,0;5.0833,4.0356,0;5.8264,3.3665,0;7.2796,-2.2915,0;4.3668,-1.4166,0;1.9484,-7.511,0;7.5312,.3295,0;6.1836,2.6424,0;4.1203,-5.9464,0;4.9334,-3.0021,0;5.1203,3.3295,0;
Duplicates	DB09142_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09142_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09142_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09142_p7.sdf