CompChem-Database: details for selected entry

CHEMBL5194677_s0_p7 (2537306)

FormulaC45H76N16O8S
MW1001.26
InChIKeyHKVZPBVWPFDBBQ-JJKSHMMONA-R
Entry_Date2023-09-01
Net_Charge4
Number_Atoms146
Number_Heavy_Atoms70
Number_Rings2
Number_Bonds147
Rotat_Bonds43
Unbranched_Chain5
Chiral_Centers6
ONatoms24
HB_Donor14
HB_Acceptor8
OpenEye_HB_Donors25
OpenEye_HB_Acceptors8
Lipinski_HB_Donors16
Lipinski_HB_Acceptors24
Lipinski_Violations3
XLogP30
XLogP-4.09
logP1.1627
PSA455.51
MR269.285
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol389.40487
PM7_Total_Energy_ev-12044.22853
PM7_Electronic_Energy_ev-158615.43022
PM7_Dipole_Debye39.78212
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-15.004
PM7_LUMO_Energy_ev-7.027
PM7_COSMO_Area_square_ang985.33
PM7_COSMO_Volue_cubic_ang1266.4
PM7_Electron_Affinity_ev7.027
PM7_Ionization_Energy_ev15.004
PM7_Energy_Gap_ev7.977
PM7_Global_Hardness_ev3.9885
PM7_Global_Softness_ev0.2507208223642974
PM7_Chemical_Potential_ev-11.0155
PM7_Electronigativity_ev11.0155
PM7_Back_Donation_Energy_ev-0.997125
PM7_Electrophilicity_ev15.21138777109189
OPENEYE_Name[(5~{S})-6-amino-5-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-2-[[(2~{S})-2-[[2-[[2-[[(2~{S})-2-azaniumyl-3-phenyl-propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]pentanoyl]amino]pentanoyl]amino]-6-oxo-hexyl]ammonium
SMILESc1ccc(cc1)CC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCC[NH3+])CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCSC)Cc2ccccc2)[NH3+]
Canonical_SMILES[NH3+]CCCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)[NH3+])CCSC)CCCNC(=[NH2])N)CCCNC(=[NH2])N
InChI1/C45H72N16O8S/c1-70-23-19-34(61-43(69)35(25-29-14-6-3-7-15-29)57-37(63)27-55-36(62)26-56-39(65)30(47)24-28-12-4-2-5-13-28)42(68)60-33(18-11-22-54-45(51)52)41(67)59-32(17-10-21-53-44(49)50)40(66)58-31(38(48)64)16-8-9-20-46/h2-7,12-15,30-35H,8-11,16-27,46-47H2,1H3,(H2,48,64)(H,55,62)(H,56,65)(H,57,63)(H,58,66)(H,59,67)(H,60,68)(H,61,69)(H4,49,50,53)(H4,51,52,54)/p+4/fC45H76N16O8S/h46-47,53-61H,48-52H2/q+4
InChI_3D1S/C45H74N16O8S/c1-70-23-19-34(61-43(69)35(25-29-14-6-3-7-15-29)57-37(63)27-55-36(62)26-56-39(65)30(47)24-28-12-4-2-5-13-28)42(68)60-33(18-11-22-54-45(51)52)41(67)59-32(17-10-21-53-44(49)50)40(66)58-31(38(48)64)16-8-9-20-46/h2-7,12-15,30-35,53-54H,8-11,16-27,46-47,49-52H2,1H3,(H2,48,64)(H,55,62)(H,56,65)(H,57,63)(H,58,66)(H,59,67)(H,60,68)(H,61,69)/p+2/t30-,31-,32-,33-,34-,35-/m0/s1
AuxInfo1/1/N:23,1,2,3,4,5,6,28,29,30,31,7,8,9,10,32,33,34,35,36,37,38,39,24,25,26,27,11,12,41,40,43,44,45,42,13,14,15,16,18,19,20,17,21,22,51,52,48,46,49,47,50,60,61,53,54,55,56,57,58,59,62,63,64,65,67,68,69,66,70/E:(4,5)(6,7)(12,13)(14,15)(49,50)(51,52)/F:m/E:m/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNN+N+NNNNNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;s11;s12;s13;s14;;s28;;;s28;s30;s31;;s29;s30;s31;s35;s15s32;s16s24;s17s25;s18s33;s19s34;s20s35;d21;d22;s15;s21;s22;s36;s41;s13s27;s16s26;s14s42;s18s40;s19s43;s20s44;s17s45;s21s37;s22s38;d13;d14;d15;d16;d17;d18;d19;d20;s23s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;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;s41;s42;s43;s44;s45;s46;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s46;s47;s51;s52;/rC:;11.5104,5.6264,0;-.8675,.4975,0;.8675,.4975,0;11.0129,4.7589,0;11.0129,6.4939,0;-.8675,1.5027,0;.8675,1.5027,0;10.0077,4.7589,0;10.0077,6.4939,0;0,2.0104,0;9.5,5.6264,0;3.5,3.8944,0;6,4.7604,0;15.232,10.6264,0;1,4.7604,0;7.5,6.6264,0;12.732,11.4925,0;10.232,10.6264,0;8.366,9.1264,0;10.866,15.9925,0;7.366,14.1264,0;12.366,8.1264,0;0,3.7604,0;8.5,5.6264,0;2.5,3.8944,0;5,4.7604,0;14.232,8.6264,0;14.232,7.6264,0;11.732,13.4925,0;8.232,11.6264,0;14.232,9.6264,0;11.732,12.4925,0;8.232,10.6264,0;9.366,8.1264,0;14.232,6.6264,0;11.732,14.4925,0;8.232,12.6264,0;10.366,8.1264,0;14.232,10.6264,0;0,4.7604,0;7.5,5.6264,0;11.732,11.4925,0;9.232,10.6264,0;8.366,8.1264,0;10,15.4925,0;6.5,13.6264,0;15.732,11.4925,0;10.866,16.9925,0;7.366,15.1264,0;14.232,5.6264,0;0,5.7604,0;4,4.7604,0;1.5,3.8944,0;6.5,5.6264,0;13.232,10.6264,0;10.732,11.4925,0;9.232,9.6264,0;8.366,7.1264,0;11.732,15.4925,0;8.232,13.6264,0;4,3.0284,0;6.5,3.8944,0;15.732,9.7604,0;1.5,5.6264,0;6.634,7.1264,0;13.232,12.3585,0;10.732,9.7604,0;7.5,9.6264,0;11.366,8.1264,0;0,-.5,0;12.0104,5.6264,0;-1.3001,.2469,0;1.3001,.2469,0;11.2635,4.3263,0;11.2635,6.9266,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.759,4.3252,0;9.759,6.9277,0;12.366,7.6264,0;12.366,8.6264,0;12.866,8.1264,0;.5,3.7604,0;-.5,3.7604,0;8.5,5.1264,0;8.5,6.1264,0;2.5,4.3944,0;2.5,3.3944,0;5,5.2604,0;5,4.2604,0;14.732,8.6264,0;13.732,8.6264,0;14.732,7.6264,0;13.732,7.6264,0;11.232,13.4925,0;12.232,13.4925,0;8.732,11.6264,0;7.732,11.6264,0;14.732,9.6264,0;13.732,9.6264,0;11.232,12.4925,0;12.232,12.4925,0;8.232,10.1264,0;7.732,10.6264,0;9.366,8.6264,0;9.366,7.6264,0;14.732,6.6264,0;13.732,6.6264,0;11.232,14.4925,0;12.232,14.4925,0;7.732,12.6264,0;8.732,12.6264,0;10.366,7.6264,0;10.366,8.6264,0;14.232,11.1264,0;-.5,4.7604,0;7.5,5.1264,0;11.732,10.9925,0;9.232,11.1264,0;7.866,8.1264,0;10,14.9925,0;6.5,13.1264,0;16.232,11.4925,0;15.482,11.9255,0;10.433,17.2425,0;11.299,17.2425,0;6.933,15.3764,0;7.799,15.3764,0;14.732,5.6264,0;13.732,5.6264,0;.5,5.7604,0;-.5,5.7604,0;3.75,5.1934,0;1.25,3.4614,0;6.25,6.0594,0;12.982,10.1934,0;10.482,11.9255,0;9.6651,9.3764,0;8.799,6.8764,0;12.1651,15.7425,0;8.6651,13.8764,0;9.567,15.7425,0;6.067,13.8764,0;14.232,5.1264,0;0,6.2604,0;
DuplicatesCHEMBL5194677_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194677_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194677_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194677_s0_p7.sdf