CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15340_p0 (12398)

Formula C₄₇H₆₅N₉O₁₇S

MW 1060.14

InChIKey VHRCAJFLDBPRPG-LIAMYJAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 139

Number_Heavy_Atoms 74

Number_Rings 2

Number_Bonds 140

Rotat_Bonds 50

Unbranched_Chain 8

Chiral_Centers 7

ONatoms 26

HB_Donor 14

HB_Acceptor 17

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 26

Lipinski_Violations 3

XLogP3 0

XLogP -5.49

logP 2.4785

PSA 467.05

MR 263.031

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -788.81465

PM7_Total_Energy_ev -13528.83199

PM7_Electronic_Energy_ev -209231.94133

PM7_Dipole_Debye 4.13022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.36

PM7_LUMO_Energy_ev -0.884

PM7_COSMO_Area_square_ang 752.73

PM7_COSMO_Volue_cubic_ang 1302.6

PM7_Electron_Affinity_ev 0.884

PM7_Ionization_Energy_ev 9.36

PM7_Energy_Gap_ev 8.476

PM7_Global_Hardness_ev 4.238

PM7_Global_Softness_ev 0.23596035865974516

PM7_Chemical_Potential_ev -5.122

PM7_Electronigativity_ev 5.122

PM7_Back_Donation_Energy_ev -1.0595

PM7_Electrophilicity_ev 3.095196319018405

OPENEYE_Name (2~{S})-2-[[(1~{S})-4-[[8-[[(1~{S})-2-[[(1~{S})-2-[[(2~{S})-2-amino-3-[[(1~{S})-1-(carboxymethyl)-2-[[(1~{R})-1-carboxy-2-sulfanyl-ethyl]amino]-2-oxo-ethyl]amino]-3-oxo-propyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]amino]-8-oxo-octyl]amino]-1-carboxy-4-oxo-butyl]carbamoylamino]pentanedioic acid

SMILES c1ccc(cc1)CC(C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)O)CS)CC(=O)O)N)NC(=O)C(Cc2ccccc2)NC(=O)CCCCCCCNC(=O)CCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O

Canonical_SMILES SC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCNC(=O)CC[C@@H](C(=O)O)NC(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccccc1)N)CC(=O)O

InChI 1/C47H65N9O17S/c48-29(40(63)52-34(24-39(61)62)43(66)54-35(26-74)46(71)72)25-50-41(64)32(22-27-12-6-4-7-13-27)53-42(65)33(23-28-14-8-5-9-15-28)51-37(58)16-10-2-1-3-11-21-49-36(57)19-17-30(44(67)68)55-47(73)56-31(45(69)70)18-20-38(59)60/h4-9,12-15,29-35,74H,1-3,10-11,16-26,48H2,(H,49,57)(H,50,64)(H,51,58)(H,52,63)(H,53,65)(H,54,66)(H,59,60)(H,61,62)(H,67,68)(H,69,70)(H,71,72)(H2,55,56,73)/f/h49-56,59,61,67,69,71H

InChI_3D 1S/C47H65N9O17S/c48-29(40(63)52-34(24-39(61)62)43(66)54-35(26-74)46(71)72)25-50-41(64)32(22-27-12-6-4-7-13-27)53-42(65)33(23-28-14-8-5-9-15-28)51-37(58)16-10-2-1-3-11-21-49-36(57)19-17-30(44(67)68)55-47(73)56-31(45(69)70)18-20-38(59)60/h4-9,12-15,29-35,74H,1-3,10-11,16-26,48H2,(H,49,57)(H,50,64)(H,51,58)(H,52,63)(H,53,65)(H,54,66)(H,59,60)(H,61,62)(H,67,68)(H,69,70)(H,71,72)(H2,55,56,73)/t29-,30-,31-,32-,33-,34-,35-/m0/s1

AuxInfo 1/1/N:35,34,36,1,2,3,4,5,6,32,37,7,8,9,10,28,31,33,27,29,38,25,26,30,39,40,11,12,43,45,46,41,42,44,47,13,14,19,20,17,15,16,18,21,22,23,24,48,49,50,51,53,52,54,55,56,57,58,63,69,64,70,61,59,60,62,65,71,66,72,67,73,68,74/E:(6,7)(8,9)(12,13)(14,15)(59,60)(61,62)(67,68)(69,70)(71,72)/F:35,34,36,1,2,3,4,5,6,32,37,7,8,9,10,28,31,33,27,29,38,25,26,30,39,40,11,12,43,45,46,41,42,44,47,13,14,19,20,17,15,16,18,21,22,23,24,48,49,50,51,53,52,54,55,56,57,58,69,63,70,64,61,59,60,62,71,65,72,66,73,67,68,74/E:(6,7)(8,9)(12,13)(14,15)/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;;s11;s12;s13;s14;s19;s20;s27;s28;s29;s32;s34;s35;s36;s37;;;s15s25;s16s26;s17s39;s18s30;s21s31;s22s33;s23s40;s43;s13s38;s15s39;s14s42;s16s41;s17s44;s18s47;s24s45;s24s46;d13;d14;d15;d16;d17;d18;d19;d20;d21;d22;d23;d24;s19;s20;s21;s22;s23;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s47;s48;s48;s49;s50;s51;s52;s53;s54;s55;s56;s69;s70;s71;s72;s73;s74;/rC:;2.5,8.8868,0;-.8675,.4975,0;.8675,.4975,0;3.3675,8.3893,0;1.6325,8.3893,0;-.8675,1.5027,0;.8675,1.5027,0;3.3675,7.3841,0;1.6325,7.3841,0;0,2.0104,0;2.5,6.8764,0;11.1603,6.8764,0;3.366,3.3764,0;-1,4.0104,0;1.5,4.8764,0;-3.5,5.8764,0;-4.366,8.3764,0;19.8205,6.8764,0;-6.366,7.3764,0;13.2583,9.2425,0;17.7224,9.2425,0;-2.5,9.8764,0;15.4904,8.3764,0;0,3.0104,0;2.5,5.8764,0;12.0263,7.3764,0;4.2321,3.8764,0;18.9545,7.3764,0;-5.366,7.3764,0;12.8923,7.8764,0;5.0981,4.3764,0;18.0885,7.8764,0;5.9641,4.8764,0;6.8301,5.3764,0;7.6962,5.8764,0;8.5622,6.3764,0;9.4282,6.8764,0;-2.5,4.8764,0;-3.5,10.8764,0;0,4.0104,0;2.5,4.8764,0;-3.5,4.8764,0;-4.366,7.3764,0;13.7583,8.3764,0;17.2224,8.3764,0;-3.5,9.8764,0;-3.5,3.8764,0;10.2942,7.3764,0;-1.5,4.8764,0;2.5,3.8764,0;1,4.0104,0;-4.366,6.3764,0;-3.5,8.8764,0;14.6244,8.8764,0;16.3564,8.8764,0;11.1603,5.8764,0;3.366,2.3764,0;-1.5,3.1444,0;1,5.7425,0;-2.634,6.3764,0;-5.2321,8.8764,0;19.8205,5.8764,0;-6.866,6.5104,0;13.7583,10.1085,0;18.7224,9.2425,0;-2,9.0104,0;15.4904,7.3764,0;20.6865,7.3764,0;-6.866,8.2425,0;12.2583,9.2425,0;17.2224,10.1085,0;-2,10.7425,0;-3.5,11.8764,0;0,-.5,0;2.5,9.3868,0;-1.3001,.2469,0;1.3001,.2469,0;3.8001,8.64,0;1.1998,8.64,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8012,7.1354,0;1.1987,7.1354,0;-.5,3.0104,0;.5,3.0104,0;3,5.8764,0;2,5.8764,0;11.7763,7.8094,0;12.2763,6.9434,0;4.4821,3.4434,0;3.9821,4.3094,0;18.7045,6.9434,0;19.2045,7.8094,0;-5.366,6.8764,0;-5.366,7.8764,0;12.6423,8.3094,0;13.1423,7.4434,0;5.3481,3.9434,0;4.8481,4.8094,0;17.8385,7.4434,0;18.3385,8.3094,0;6.2141,4.4434,0;5.7141,5.3094,0;7.0801,4.9434,0;6.5801,5.8094,0;7.9462,5.4434,0;7.4461,6.3094,0;8.8122,5.9434,0;8.3122,6.8094,0;9.6782,6.4434,0;9.1782,7.3094,0;-2.5,4.3764,0;-2.5,5.3764,0;-3,10.8764,0;-4,10.8764,0;0,4.5104,0;3,4.8764,0;-4,4.8764,0;-3.866,7.3764,0;14.0083,7.9434,0;16.9724,7.9434,0;-4,9.8764,0;-3.067,3.6264,0;-3.933,3.6264,0;10.2942,7.8764,0;-1.25,5.3094,0;2.067,3.6264,0;1.25,3.5774,0;-4.799,6.1264,0;-3.067,8.6264,0;14.6244,9.3764,0;16.3564,9.3764,0;21.1195,7.1264,0;-7.366,8.2425,0;12.0083,9.6755,0;17.4724,10.5415,0;-1.5,10.7425,0;-3.067,12.1264,0;

Duplicates DB15340_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15340_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15340_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15340_p0.sdf

Formula	C₄₇H₆₅N₉O₁₇S
MW	1060.14
InChIKey	VHRCAJFLDBPRPG-LIAMYJAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	139
Number_Heavy_Atoms	74
Number_Rings	2
Number_Bonds	140
Rotat_Bonds	50
Unbranched_Chain	8
Chiral_Centers	7
ONatoms	26
HB_Donor	14
HB_Acceptor	17
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	26
Lipinski_Violations	3
XLogP3	0
XLogP	-5.49
logP	2.4785
PSA	467.05
MR	263.031
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-788.81465
PM7_Total_Energy_ev	-13528.83199
PM7_Electronic_Energy_ev	-209231.94133
PM7_Dipole_Debye	4.13022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.36
PM7_LUMO_Energy_ev	-0.884
PM7_COSMO_Area_square_ang	752.73
PM7_COSMO_Volue_cubic_ang	1302.6
PM7_Electron_Affinity_ev	0.884
PM7_Ionization_Energy_ev	9.36
PM7_Energy_Gap_ev	8.476
PM7_Global_Hardness_ev	4.238
PM7_Global_Softness_ev	0.23596035865974516
PM7_Chemical_Potential_ev	-5.122
PM7_Electronigativity_ev	5.122
PM7_Back_Donation_Energy_ev	-1.0595
PM7_Electrophilicity_ev	3.095196319018405
OPENEYE_Name	(2~{S})-2-[[(1~{S})-4-[[8-[[(1~{S})-2-[[(1~{S})-2-[[(2~{S})-2-amino-3-[[(1~{S})-1-(carboxymethyl)-2-[[(1~{R})-1-carboxy-2-sulfanyl-ethyl]amino]-2-oxo-ethyl]amino]-3-oxo-propyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]amino]-8-oxo-octyl]amino]-1-carboxy-4-oxo-butyl]carbamoylamino]pentanedioic acid
SMILES	c1ccc(cc1)CC(C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)O)CS)CC(=O)O)N)NC(=O)C(Cc2ccccc2)NC(=O)CCCCCCCNC(=O)CCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O
Canonical_SMILES	SC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCNC(=O)CC[C@@H](C(=O)O)NC(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccccc1)N)CC(=O)O
InChI	1/C47H65N9O17S/c48-29(40(63)52-34(24-39(61)62)43(66)54-35(26-74)46(71)72)25-50-41(64)32(22-27-12-6-4-7-13-27)53-42(65)33(23-28-14-8-5-9-15-28)51-37(58)16-10-2-1-3-11-21-49-36(57)19-17-30(44(67)68)55-47(73)56-31(45(69)70)18-20-38(59)60/h4-9,12-15,29-35,74H,1-3,10-11,16-26,48H2,(H,49,57)(H,50,64)(H,51,58)(H,52,63)(H,53,65)(H,54,66)(H,59,60)(H,61,62)(H,67,68)(H,69,70)(H,71,72)(H2,55,56,73)/f/h49-56,59,61,67,69,71H
InChI_3D	1S/C47H65N9O17S/c48-29(40(63)52-34(24-39(61)62)43(66)54-35(26-74)46(71)72)25-50-41(64)32(22-27-12-6-4-7-13-27)53-42(65)33(23-28-14-8-5-9-15-28)51-37(58)16-10-2-1-3-11-21-49-36(57)19-17-30(44(67)68)55-47(73)56-31(45(69)70)18-20-38(59)60/h4-9,12-15,29-35,74H,1-3,10-11,16-26,48H2,(H,49,57)(H,50,64)(H,51,58)(H,52,63)(H,53,65)(H,54,66)(H,59,60)(H,61,62)(H,67,68)(H,69,70)(H,71,72)(H2,55,56,73)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
AuxInfo	1/1/N:35,34,36,1,2,3,4,5,6,32,37,7,8,9,10,28,31,33,27,29,38,25,26,30,39,40,11,12,43,45,46,41,42,44,47,13,14,19,20,17,15,16,18,21,22,23,24,48,49,50,51,53,52,54,55,56,57,58,63,69,64,70,61,59,60,62,65,71,66,72,67,73,68,74/E:(6,7)(8,9)(12,13)(14,15)(59,60)(61,62)(67,68)(69,70)(71,72)/F:35,34,36,1,2,3,4,5,6,32,37,7,8,9,10,28,31,33,27,29,38,25,26,30,39,40,11,12,43,45,46,41,42,44,47,13,14,19,20,17,15,16,18,21,22,23,24,48,49,50,51,53,52,54,55,56,57,58,69,63,70,64,61,59,60,62,71,65,72,66,73,67,68,74/E:(6,7)(8,9)(12,13)(14,15)/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;;s11;s12;s13;s14;s19;s20;s27;s28;s29;s32;s34;s35;s36;s37;;;s15s25;s16s26;s17s39;s18s30;s21s31;s22s33;s23s40;s43;s13s38;s15s39;s14s42;s16s41;s17s44;s18s47;s24s45;s24s46;d13;d14;d15;d16;d17;d18;d19;d20;d21;d22;d23;d24;s19;s20;s21;s22;s23;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s47;s48;s48;s49;s50;s51;s52;s53;s54;s55;s56;s69;s70;s71;s72;s73;s74;/rC:;2.5,8.8868,0;-.8675,.4975,0;.8675,.4975,0;3.3675,8.3893,0;1.6325,8.3893,0;-.8675,1.5027,0;.8675,1.5027,0;3.3675,7.3841,0;1.6325,7.3841,0;0,2.0104,0;2.5,6.8764,0;11.1603,6.8764,0;3.366,3.3764,0;-1,4.0104,0;1.5,4.8764,0;-3.5,5.8764,0;-4.366,8.3764,0;19.8205,6.8764,0;-6.366,7.3764,0;13.2583,9.2425,0;17.7224,9.2425,0;-2.5,9.8764,0;15.4904,8.3764,0;0,3.0104,0;2.5,5.8764,0;12.0263,7.3764,0;4.2321,3.8764,0;18.9545,7.3764,0;-5.366,7.3764,0;12.8923,7.8764,0;5.0981,4.3764,0;18.0885,7.8764,0;5.9641,4.8764,0;6.8301,5.3764,0;7.6962,5.8764,0;8.5622,6.3764,0;9.4282,6.8764,0;-2.5,4.8764,0;-3.5,10.8764,0;0,4.0104,0;2.5,4.8764,0;-3.5,4.8764,0;-4.366,7.3764,0;13.7583,8.3764,0;17.2224,8.3764,0;-3.5,9.8764,0;-3.5,3.8764,0;10.2942,7.3764,0;-1.5,4.8764,0;2.5,3.8764,0;1,4.0104,0;-4.366,6.3764,0;-3.5,8.8764,0;14.6244,8.8764,0;16.3564,8.8764,0;11.1603,5.8764,0;3.366,2.3764,0;-1.5,3.1444,0;1,5.7425,0;-2.634,6.3764,0;-5.2321,8.8764,0;19.8205,5.8764,0;-6.866,6.5104,0;13.7583,10.1085,0;18.7224,9.2425,0;-2,9.0104,0;15.4904,7.3764,0;20.6865,7.3764,0;-6.866,8.2425,0;12.2583,9.2425,0;17.2224,10.1085,0;-2,10.7425,0;-3.5,11.8764,0;0,-.5,0;2.5,9.3868,0;-1.3001,.2469,0;1.3001,.2469,0;3.8001,8.64,0;1.1998,8.64,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8012,7.1354,0;1.1987,7.1354,0;-.5,3.0104,0;.5,3.0104,0;3,5.8764,0;2,5.8764,0;11.7763,7.8094,0;12.2763,6.9434,0;4.4821,3.4434,0;3.9821,4.3094,0;18.7045,6.9434,0;19.2045,7.8094,0;-5.366,6.8764,0;-5.366,7.8764,0;12.6423,8.3094,0;13.1423,7.4434,0;5.3481,3.9434,0;4.8481,4.8094,0;17.8385,7.4434,0;18.3385,8.3094,0;6.2141,4.4434,0;5.7141,5.3094,0;7.0801,4.9434,0;6.5801,5.8094,0;7.9462,5.4434,0;7.4461,6.3094,0;8.8122,5.9434,0;8.3122,6.8094,0;9.6782,6.4434,0;9.1782,7.3094,0;-2.5,4.3764,0;-2.5,5.3764,0;-3,10.8764,0;-4,10.8764,0;0,4.5104,0;3,4.8764,0;-4,4.8764,0;-3.866,7.3764,0;14.0083,7.9434,0;16.9724,7.9434,0;-4,9.8764,0;-3.067,3.6264,0;-3.933,3.6264,0;10.2942,7.8764,0;-1.25,5.3094,0;2.067,3.6264,0;1.25,3.5774,0;-4.799,6.1264,0;-3.067,8.6264,0;14.6244,9.3764,0;16.3564,9.3764,0;21.1195,7.1264,0;-7.366,8.2425,0;12.0083,9.6755,0;17.4724,10.5415,0;-1.5,10.7425,0;-3.067,12.1264,0;
Duplicates	DB15340_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15340_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15340_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15340_p0.sdf