CompChem-Database: details for selected entry

CHEMBL5196557_p0 (2539358)

FormulaC62H90N12O16S
MW1291.52
InChIKeyZUOLDIVPCPAUOQ-OTUIAAIUNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms181
Number_Heavy_Atoms91
Number_Rings3
Number_Bonds183
Rotat_Bonds52
Unbranched_Chain4
Chiral_Centers11
ONatoms28
HB_Donor15
HB_Acceptor15
OpenEye_HB_Donors18
OpenEye_HB_Acceptors14
Lipinski_HB_Donors15
Lipinski_HB_Acceptors28
Lipinski_Violations3
XLogP30
XLogP-0.97
logP4.8084
PSA486.39
MR337.114
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-743.4639
PM7_Total_Energy_ev-15972.66441
PM7_Electronic_Energy_ev-262487.79762
PM7_Dipole_Debye11.10626
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.593
PM7_LUMO_Energy_ev0.004
PM7_COSMO_Area_square_ang1072.45
PM7_COSMO_Volue_cubic_ang1561.07
PM7_Electron_Affinity_ev-0.004
PM7_Ionization_Energy_ev8.593
PM7_Energy_Gap_ev8.597
PM7_Global_Hardness_ev4.2985
PM7_Global_Softness_ev0.23263929277654996
PM7_Chemical_Potential_ev-4.2945
PM7_Electronigativity_ev4.2945
PM7_Back_Donation_Energy_ev-1.074625
PM7_Electrophilicity_ev2.145251861114342
OPENEYE_Name(3~{S})-4-[[(1~{S})-1-[[(1~{S})-3-amino-1-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methoxy-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methyl-butyl]amino]-3-[[(2~{S},3~{S})-2-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoic acid
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCSC)Cc2ccc(cc2)O)C(C)C)CCOC)Cc3ccc(cc3)O)CC(=O)N)CC(C)C)CC(=O)O)C(C)CC)N
Canonical_SMILESCOCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCSC)Cc1ccc(cc1)O)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](Cc1ccccc1)N)CC(=O)O)CC(C)C)CC(=O)N)Cc1ccc(cc1)O
InChI1/C62H90N12O16S/c1-9-35(6)52(74-54(81)41(63)28-36-13-11-10-12-14-36)62(89)72-48(32-50(78)79)60(87)68-44(27-33(2)3)56(83)70-47(31-49(64)77)59(86)69-45(29-37-15-19-39(75)20-16-37)58(85)67-43(23-25-90-7)55(82)73-51(34(4)5)61(88)71-46(30-38-17-21-40(76)22-18-38)57(84)66-42(53(65)80)24-26-91-8/h10-22,33-35,41-48,51-52,75-76H,9,23-32,63H2,1-8H3,(H2,64,77)(H2,65,80)(H,66,84)(H,67,85)(H,68,87)(H,69,86)(H,70,83)(H,71,88)(H,72,89)(H,73,82)(H,74,81)(H,78,79)/f/h66-74,78H,64-65H2
InChI_3D1S/C62H90N12O16S/c1-9-35(6)52(74-54(81)41(63)28-36-13-11-10-12-14-36)62(89)72-48(32-50(78)79)60(87)68-44(27-33(2)3)56(83)70-47(31-49(64)77)59(86)69-45(29-37-15-19-39(75)20-16-37)58(85)67-43(23-25-90-7)55(82)73-51(34(4)5)61(88)71-46(30-38-17-21-40(76)22-18-38)57(84)66-42(53(65)80)24-26-91-8/h10-22,33-35,41-48,51-52,75-76H,9,23-32,63H2,1-8H3,(H2,64,77)(H2,65,80)(H,66,84)(H,67,85)(H,68,87)(H,69,86)(H,70,83)(H,71,88)(H,72,89)(H,73,82)(H,74,81)(H,78,79)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-/m0/s1
AuxInfo1/1/N:31,32,33,34,35,36,37,38,44,1,2,3,4,5,8,9,6,7,12,13,10,11,45,46,48,49,47,39,41,40,42,43,60,61,62,14,16,15,18,17,51,50,56,57,53,52,54,55,19,30,58,59,20,21,26,27,22,23,24,25,28,29,65,63,64,66,71,72,67,69,68,70,74,73,88,87,75,86,89,76,77,82,83,78,79,80,81,84,85,90,91/E:(2,3)(4,5)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(78,79)/F:31,32,33,34,35,36,37,38,44,1,2,3,4,5,8,9,6,7,12,13,10,11,45,46,48,49,47,39,41,40,42,43,60,61,62,14,16,15,18,17,51,50,56,57,53,52,54,55,19,30,58,59,20,21,26,27,22,23,24,25,28,29,65,63,64,66,71,72,67,69,68,70,74,73,88,87,75,89,86,76,77,82,83,78,79,80,81,84,85,90,91/E:(2,3)(4,5)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:181cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;;;;;;;;;;;;;;;s14;s15;s16;s19;s30;s31;;;;s45;s46;s20s46;s21s39;s22s40;s23s41;s24s42;s25s43;s26s45;s27s47;s28;s29;s32s33s47;s34s35s58;s36s44s59;s19;s20;s51;s22s50;s24s53;s28s52;s27s54;s29s55;s23s56;s25s57;s21s59;s26s58;d19;d20;d21;d22;d23;d24;d25;d26;d27;d28;d29;d30;s17;s18;s30;s37s48;s38s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s63;s64;s64;s65;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s87;s88;s89;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.1185,12.2439,0;-6.1185,10.5089,0;-13.1135,6.3779,0;-13.1135,4.6429,0;-5.1133,12.2439,0;-5.1133,10.5089,0;-14.1187,6.3779,0;-14.1187,4.6429,0;0,2.0104,0;-6.616,11.3764,0;-12.616,5.5104,0;-4.6056,11.3764,0;-14.6264,5.5104,0;-8.366,5.3764,0;-10.2321,14.8764,0;0,5.0104,0;-8.366,13.3764,0;-10.866,7.5104,0;-9.366,7.3764,0;-4.366,5.6444,0;-11.7321,10.0104,0;-6.866,6.5104,0;-9.866,11.5104,0;-1.866,6.5104,0;-3.366,7.6444,0;-.866,9.5104,0;-4.866,4.5104,0;-5.866,3.5104,0;-11.866,12.5104,0;-12.866,11.5104,0;.134,7.5104,0;-15.7321,9.0104,0;-9.232,18.8764,0;0,3.0104,0;-8.366,11.3764,0;-10.866,5.5104,0;-8.366,6.3764,0;-3.366,6.6444,0;-.866,8.5104,0;-12.7321,9.0104,0;-9.2321,15.8764,0;-5.866,5.5104,0;-13.7321,9.0104,0;-9.2321,16.8764,0;-9.2321,14.8764,0;0,4.0104,0;-8.366,12.3764,0;-10.866,6.5104,0;-8.366,7.3764,0;-3.366,5.6444,0;-11.7321,9.0104,0;-5.866,6.5104,0;-10.866,11.5104,0;-.866,6.5104,0;-5.866,4.5104,0;-11.866,11.5104,0;-.866,7.5104,0;-9.2321,4.8764,0;-10.7321,14.0104,0;1,4.0104,0;-9.2321,13.8764,0;-9.866,6.5104,0;-9.366,12.3764,0;-7.366,7.3764,0;-2.366,5.6444,0;-11.7321,8.0104,0;-4.866,6.5104,0;-.866,5.5104,0;-10.866,10.5104,0;-7.5,4.8764,0;-10.7321,15.7424,0;.866,5.5104,0;-7.5,13.8764,0;-10,8.0104,0;-9.866,8.2424,0;-4.866,4.7783,0;-12.5981,10.5104,0;-7.366,5.6444,0;-9.366,10.6444,0;-2.366,7.3764,0;-4.2321,8.1444,0;-3.6056,11.3764,0;-15.6264,5.5104,0;-2.5,8.1444,0;-14.7321,9.0104,0;-9.232,17.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.3692,12.6766,0;-6.3692,10.0763,0;-12.8629,6.8105,0;-12.8629,4.2102,0;-4.8646,12.6777,0;-4.8646,10.0752,0;-14.3674,6.8116,0;-14.3674,4.2092,0;-1.366,9.5104,0;-.366,9.5104,0;-.866,10.0104,0;-4.866,5.0104,0;-4.866,4.0104,0;-4.366,4.5104,0;-5.366,3.5104,0;-5.866,3.0104,0;-6.366,3.5104,0;-12.366,12.5104,0;-11.366,12.5104,0;-11.866,13.0104,0;-12.866,11.0104,0;-12.866,12.0104,0;-13.366,11.5104,0;.134,7.0104,0;.134,8.0104,0;.634,7.5104,0;-15.7321,9.5104,0;-15.7321,8.5104,0;-16.2321,9.0104,0;-9.732,18.8764,0;-8.732,18.8764,0;-9.232,19.3764,0;.5,3.0104,0;-.5,3.0104,0;-8.866,11.3764,0;-8.366,10.8764,0;-10.866,5.0104,0;-10.366,5.5104,0;-8.866,6.3764,0;-7.866,6.3764,0;-2.866,6.6444,0;-3.866,6.6444,0;-1.366,8.5104,0;-.366,8.5104,0;-12.7321,8.5104,0;-12.7321,9.5104,0;-8.7321,15.8764,0;-9.7321,15.8764,0;-5.366,5.5104,0;-6.366,5.5104,0;-13.7321,8.5104,0;-13.7321,9.5104,0;-9.7321,16.8764,0;-8.7321,16.8764,0;-8.7321,14.8764,0;-.5,4.0104,0;-7.866,12.3764,0;-11.366,6.5104,0;-8.366,7.8764,0;-3.366,5.1444,0;-11.2321,9.0104,0;-5.866,7.0104,0;-10.866,12.0104,0;-.366,6.5104,0;-6.366,4.5104,0;-11.866,11.0104,0;-1.366,7.5104,0;-9.2321,4.3764,0;-9.6651,5.1264,0;-10.4821,13.5774,0;-11.2321,14.0104,0;1.25,3.5774,0;1.25,4.4434,0;-9.6651,13.6264,0;-9.616,6.0774,0;-9.616,12.8094,0;-7.116,7.8094,0;-2.116,5.2114,0;-12.1651,7.7604,0;-4.616,6.9434,0;-1.299,5.2604,0;-10.433,10.2604,0;-3.3556,11.8094,0;-15.8764,5.9434,0;-2.5,8.6444,0;
DuplicatesCHEMBL5196557_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196557_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196557_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196557_p0.sdf