CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04736_p7 (5064)

Formula C₃₇H₅₇N₇O₂₀

MW 919.89

InChIKey UPFMKPIBAIPLHT-PKGQYYNJNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 124

Number_Heavy_Atoms 64

Number_Rings 3

Number_Bonds 126

Rotat_Bonds 36

Unbranched_Chain 3

Chiral_Centers 16

ONatoms 27

HB_Donor 13

HB_Acceptor 15

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 20

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 27

Lipinski_Violations 3

XLogP3 0

XLogP -7.5

logP -4.512

PSA 420.98

MR 209.832

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -956.40578

PM7_Total_Energy_ev -12530.01022

PM7_Electronic_Energy_ev -162519.64102

PM7_Dipole_Debye 19.68962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.453

PM7_LUMO_Energy_ev 3.858

PM7_COSMO_Area_square_ang 781.33

PM7_COSMO_Volue_cubic_ang 1080.21

PM7_Electron_Affinity_ev -3.858

PM7_Ionization_Energy_ev 4.453

PM7_Energy_Gap_ev 8.311

PM7_Global_Hardness_ev 4.1555

PM7_Global_Softness_ev 0.24064492840813378

PM7_Chemical_Potential_ev -0.2975

PM7_Electronigativity_ev 0.2975

PM7_Back_Donation_Energy_ev -1.038875

PM7_Electrophilicity_ev 0.010649290097461196

OPENEYE_Name (2~{R},6~{S})-6-[[(4~{R})-4-[[(2~{S})-2-[[(2~{R})-2-[[(1~{R},2~{S},3~{R},4~{R},5~{R})-4-acetamido-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-4-carboxylato-butanoyl]amino]-2-azaniumyl-7-[[(1~{R})-1-carboxylatoethyl]amino]-7-oxo-heptanoate

SMILES C(=O)(C)NC1C(C(C2COC1O2)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)OC(C(=O)NC(C(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)NC(C(=O)[O-])C)CCCC(C(=O)[O-])[NH3+])C)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C)CCC[C@H](C(=O)O)[NH3+])C)C)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C

InChI 1/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/p-2/fC37H57N7O20/h38-44H/q-2

InChI_3D 1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/p+1/t13-,14+,15+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36+,37-/m0/s1

AuxInfo 1/1/N:23,25,24,22,21,29,31,30,28,26,27,10,32,35,34,2,1,37,33,36,18,13,3,12,11,17,15,16,14,4,6,5,7,9,8,19,20,38,42,43,40,39,41,44,62,46,45,47,61,60,48,50,49,51,57,53,59,52,58,54,64,56,55,63/E:(54,55)(56,57)(58,59)/F:m/E:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOOOOOOOOOOOOO-O-O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s11;s12;s13s14;s15;s17;s11;s12;s1;s2;;;;s3;s18;s26;;s29;s29;s4s23;s5s30;s6s24;s7s25;s8s28;s9s31;s37;s1s11;s2s12;s3s33;s6s32;s5s35;s4s36;d1;d2;d3;d4;d5;d6;d7;d8;d9;s10s19;s13s19;s18s20;s7;s8;s9;s15;s17;s27;s16s20;s14s34;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s38;s39;s40;s41;s42;s43;s44;s60;s61;s62;s38;/rC:.6133,-2.1928,0;-4.3298,3.1934,0;9.153,3.2642,0;5.145,1.0425,0;11.5006,2.7946,0;2.7513,.9965,0;13.8944,2.8405,0;7.4926,.5728,0;13.161,5.4859,0;-2.4504,.51,0;-.5,-.866,0;-2.0488,3.9742,0;-1.5056,.8716,0;;-2.8137,4.6184,0;-.5,.8716,0;-2.6439,5.604,0;-1.6997,5.9487,0;-1.5056,-.866,0;-1.1046,4.319,0;-.1527,-2.8356,0;-5.0964,2.5513,0;3.6105,-.2403,0;1.4685,2.531,0;13.7685,1.4319,0;8.3858,2.6228,0;-.3647,7.0803,0;7.6185,1.9814,0;10.9851,4.9704,0;10.2179,4.329,0;11.7524,5.6118,0;4.3778,.4011,0;10.8593,3.5618,0;2.1099,1.7638,0;13.1271,2.1991,0;6.8513,1.3401,0;12.5196,6.2531,0;13.2869,6.8945,0;.4397,-1.208,0;-3.3904,2.8505,0;10.092,2.9204,0;3.7364,1.1683,0;12.4858,2.9664,0;6.084,.6987,0;1.553,-2.5349,0;-4.5025,4.1783,0;8.9812,4.2493,0;4.9732,2.0276,0;11.1569,1.8555,0;2.4075,.0575,0;13.7226,3.8256,0;8.4778,.7447,0;12.8172,4.5468,0;-2.4554,-.4956,0;-.9053,-.0567,0;-.9252,5.308,0;14.8334,2.4967,0;7.1489,-.3662,0;14.1461,5.6577,0;-4.4593,5.2137,0;-2.9513,7.3268,0;.3981,7.7269,0;-.8023,2.5953,0;1.3427,1.1224,0;-2.9469,.4509,0;-2.5702,.9954,0;-.5868,-1.3584,0;-1.7988,3.5412,0;-1.5965,1.3633,0;.3827,-.3218,0;-3.0636,4.1854,0;-.0298,1.0417,0;-3.1439,5.6025,0;-1.951,6.381,0;-1.598,-1.3574,0;-.6046,4.3175,0;-.4741,-2.4526,0;.1687,-3.2186,0;-.5357,-3.157,0;-5.4174,2.9346,0;-4.7753,2.168,0;-5.4797,2.2302,0;3.2898,.1434,0;3.9312,-.6239,0;3.2269,-.5609,0;1.0849,2.2103,0;1.8521,2.8517,0;1.1478,2.9146,0;14.1521,1.7526,0;13.3849,1.1112,0;14.0892,1.0483,0;8.7064,2.2392,0;8.0651,3.0064,0;-.0414,6.6989,0;-.688,7.4617,0;7.2978,2.3651,0;7.9392,1.5978,0;10.6645,5.354,0;11.3058,4.5868,0;9.8343,4.0083,0;9.8972,4.7126,0;11.4317,5.9954,0;12.0731,5.2281,0;4.6984,.0175,0;11.2429,3.8825,0;2.4935,2.0844,0;12.7435,1.8785,0;6.5306,1.7237,0;12.1989,6.6367,0;12.9662,7.2781,0;13.6075,6.5109,0;.8227,-.8866,0;-3.304,2.358,0;10.178,2.4279,0;3.9083,1.6379,0;12.6577,3.4359,0;6.17,.2062,0;-4.5472,5.7059,0;-3.4214,7.4968,0;.8688,7.5582,0;13.6705,7.2152,0;

Duplicates DB04736_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04736_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04736_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04736_p7.sdf

Formula	C₃₇H₅₇N₇O₂₀
MW	919.89
InChIKey	UPFMKPIBAIPLHT-PKGQYYNJNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	124
Number_Heavy_Atoms	64
Number_Rings	3
Number_Bonds	126
Rotat_Bonds	36
Unbranched_Chain	3
Chiral_Centers	16
ONatoms	27
HB_Donor	13
HB_Acceptor	15
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	20
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	27
Lipinski_Violations	3
XLogP3	0
XLogP	-7.5
logP	-4.512
PSA	420.98
MR	209.832
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-956.40578
PM7_Total_Energy_ev	-12530.01022
PM7_Electronic_Energy_ev	-162519.64102
PM7_Dipole_Debye	19.68962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.453
PM7_LUMO_Energy_ev	3.858
PM7_COSMO_Area_square_ang	781.33
PM7_COSMO_Volue_cubic_ang	1080.21
PM7_Electron_Affinity_ev	-3.858
PM7_Ionization_Energy_ev	4.453
PM7_Energy_Gap_ev	8.311
PM7_Global_Hardness_ev	4.1555
PM7_Global_Softness_ev	0.24064492840813378
PM7_Chemical_Potential_ev	-0.2975
PM7_Electronigativity_ev	0.2975
PM7_Back_Donation_Energy_ev	-1.038875
PM7_Electrophilicity_ev	0.010649290097461196
OPENEYE_Name	(2~{R},6~{S})-6-[[(4~{R})-4-[[(2~{S})-2-[[(2~{R})-2-[[(1~{R},2~{S},3~{R},4~{R},5~{R})-4-acetamido-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-4-carboxylato-butanoyl]amino]-2-azaniumyl-7-[[(1~{R})-1-carboxylatoethyl]amino]-7-oxo-heptanoate
SMILES	C(=O)(C)NC1C(C(C2COC1O2)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)OC(C(=O)NC(C(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)NC(C(=O)[O-])C)CCCC(C(=O)[O-])[NH3+])C)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C)CCC[C@H](C(=O)O)[NH3+])C)C)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
InChI	1/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/p-2/fC37H57N7O20/h38-44H/q-2
InChI_3D	1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/p+1/t13-,14+,15+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36+,37-/m0/s1
AuxInfo	1/1/N:23,25,24,22,21,29,31,30,28,26,27,10,32,35,34,2,1,37,33,36,18,13,3,12,11,17,15,16,14,4,6,5,7,9,8,19,20,38,42,43,40,39,41,44,62,46,45,47,61,60,48,50,49,51,57,53,59,52,58,54,64,56,55,63/E:(54,55)(56,57)(58,59)/F:m/E:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOOOOOOOOOOOOO-O-O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s11;s12;s13s14;s15;s17;s11;s12;s1;s2;;;;s3;s18;s26;;s29;s29;s4s23;s5s30;s6s24;s7s25;s8s28;s9s31;s37;s1s11;s2s12;s3s33;s6s32;s5s35;s4s36;d1;d2;d3;d4;d5;d6;d7;d8;d9;s10s19;s13s19;s18s20;s7;s8;s9;s15;s17;s27;s16s20;s14s34;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s38;s39;s40;s41;s42;s43;s44;s60;s61;s62;s38;/rC:.6133,-2.1928,0;-4.3298,3.1934,0;9.153,3.2642,0;5.145,1.0425,0;11.5006,2.7946,0;2.7513,.9965,0;13.8944,2.8405,0;7.4926,.5728,0;13.161,5.4859,0;-2.4504,.51,0;-.5,-.866,0;-2.0488,3.9742,0;-1.5056,.8716,0;;-2.8137,4.6184,0;-.5,.8716,0;-2.6439,5.604,0;-1.6997,5.9487,0;-1.5056,-.866,0;-1.1046,4.319,0;-.1527,-2.8356,0;-5.0964,2.5513,0;3.6105,-.2403,0;1.4685,2.531,0;13.7685,1.4319,0;8.3858,2.6228,0;-.3647,7.0803,0;7.6185,1.9814,0;10.9851,4.9704,0;10.2179,4.329,0;11.7524,5.6118,0;4.3778,.4011,0;10.8593,3.5618,0;2.1099,1.7638,0;13.1271,2.1991,0;6.8513,1.3401,0;12.5196,6.2531,0;13.2869,6.8945,0;.4397,-1.208,0;-3.3904,2.8505,0;10.092,2.9204,0;3.7364,1.1683,0;12.4858,2.9664,0;6.084,.6987,0;1.553,-2.5349,0;-4.5025,4.1783,0;8.9812,4.2493,0;4.9732,2.0276,0;11.1569,1.8555,0;2.4075,.0575,0;13.7226,3.8256,0;8.4778,.7447,0;12.8172,4.5468,0;-2.4554,-.4956,0;-.9053,-.0567,0;-.9252,5.308,0;14.8334,2.4967,0;7.1489,-.3662,0;14.1461,5.6577,0;-4.4593,5.2137,0;-2.9513,7.3268,0;.3981,7.7269,0;-.8023,2.5953,0;1.3427,1.1224,0;-2.9469,.4509,0;-2.5702,.9954,0;-.5868,-1.3584,0;-1.7988,3.5412,0;-1.5965,1.3633,0;.3827,-.3218,0;-3.0636,4.1854,0;-.0298,1.0417,0;-3.1439,5.6025,0;-1.951,6.381,0;-1.598,-1.3574,0;-.6046,4.3175,0;-.4741,-2.4526,0;.1687,-3.2186,0;-.5357,-3.157,0;-5.4174,2.9346,0;-4.7753,2.168,0;-5.4797,2.2302,0;3.2898,.1434,0;3.9312,-.6239,0;3.2269,-.5609,0;1.0849,2.2103,0;1.8521,2.8517,0;1.1478,2.9146,0;14.1521,1.7526,0;13.3849,1.1112,0;14.0892,1.0483,0;8.7064,2.2392,0;8.0651,3.0064,0;-.0414,6.6989,0;-.688,7.4617,0;7.2978,2.3651,0;7.9392,1.5978,0;10.6645,5.354,0;11.3058,4.5868,0;9.8343,4.0083,0;9.8972,4.7126,0;11.4317,5.9954,0;12.0731,5.2281,0;4.6984,.0175,0;11.2429,3.8825,0;2.4935,2.0844,0;12.7435,1.8785,0;6.5306,1.7237,0;12.1989,6.6367,0;12.9662,7.2781,0;13.6075,6.5109,0;.8227,-.8866,0;-3.304,2.358,0;10.178,2.4279,0;3.9083,1.6379,0;12.6577,3.4359,0;6.17,.2062,0;-4.5472,5.7059,0;-3.4214,7.4968,0;.8688,7.5582,0;13.6705,7.2152,0;
Duplicates	DB04736_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04736_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04736_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04736_p7.sdf