CompChem-Database: details for selected entry

CHEMBL5196341_s0_p7 (2539116)

FormulaC63H80N15O7
MW1159.42
InChIKeyZVGZOFBTFYZRHT-CYZWIVBQNA-Q
Entry_Date2023-09-01
Net_Charge3
Number_Atoms166
Number_Heavy_Atoms85
Number_Rings6
Number_Bonds171
Rotat_Bonds41
Unbranched_Chain4
Chiral_Centers6
ONatoms22
HB_Donor13
HB_Acceptor7
OpenEye_HB_Donors23
OpenEye_HB_Acceptors7
Lipinski_HB_Donors15
Lipinski_HB_Acceptors22
Lipinski_Violations3
XLogP30
XLogP2.99
logP8.5615
PSA402.65
MR329.758
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol324.38874
PM7_Total_Energy_ev-13656.4146
PM7_Electronic_Energy_ev-244130.00048
PM7_Dipole_Debye50.54088
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.565
PM7_LUMO_Energy_ev-7.304
PM7_COSMO_Area_square_ang880.83
PM7_COSMO_Volue_cubic_ang1470.77
PM7_Electron_Affinity_ev7.304
PM7_Ionization_Energy_ev13.565
PM7_Energy_Gap_ev6.261
PM7_Global_Hardness_ev3.1305
PM7_Global_Softness_ev0.3194377894904967
PM7_Chemical_Potential_ev-10.4345
PM7_Electronigativity_ev10.4345
PM7_Back_Donation_Energy_ev-0.782625
PM7_Electrophilicity_ev17.390000039929724
OPENEYE_Name(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3,3-diphenyl-propanoyl]amino]-3,3-diphenyl-propanoyl]amino]-3,3-diphenyl-propanoate
SMILESc1ccc(cc1)C(c2ccccc2)C(C(=O)NC(C(=O)NC(C(=O)[O-])C(c3ccccc3)c4ccccc4)C(c5ccccc5)c6ccccc6)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)[NH3+]
Canonical_SMILESNC(=[NH2])NCCC[C@@H](C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=[NH2])N)[NH3+])CCCNC(=[NH2])N
InChI1/C63H77N15O7/c64-46(34-19-37-71-61(65)66)55(79)74-47(35-20-38-72-62(67)68)56(80)75-48(36-21-39-73-63(69)70)57(81)76-52(49(40-22-7-1-8-23-40)41-24-9-2-10-25-41)58(82)77-53(50(42-26-11-3-12-27-42)43-28-13-4-14-29-43)59(83)78-54(60(84)85)51(44-30-15-5-16-31-44)45-32-17-6-18-33-45/h1-18,22-33,46-54H,19-21,34-39,64H2,(H,74,79)(H,75,80)(H,76,81)(H,77,82)(H,78,83)(H,84,85)(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)/p+3/fC63H80N15O7/h64,71-78H,65-70H2/q+3
InChI_3D1S/C63H80N15O7/c64-46(34-19-37-71-61(65)66)55(79)74-47(35-20-38-72-62(67)68)56(80)75-48(36-21-39-73-63(69)70)57(81)76-52(49(40-22-7-1-8-23-40)41-24-9-2-10-25-41)58(82)77-53(50(42-26-11-3-12-27-42)43-28-13-4-14-29-43)59(83)78-54(60(84)85)51(44-30-15-5-16-31-44)45-32-17-6-18-33-45/h1-18,22-33,46-54,71-73H,19-21,34-39,64-70H2,(H,74,79)(H,75,80)(H,76,81)(H,77,82)(H,78,83)(H,84,85)/p+1/t46-,47-,48-,52-,53-,54-/m0/s1
AuxInfo1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,46,47,48,19,20,21,22,23,24,25,26,27,28,29,30,49,50,51,52,53,54,31,32,33,34,35,36,58,59,60,55,56,57,61,62,63,37,38,39,40,41,42,43,44,45,70,64,67,65,68,66,69,76,77,78,71,72,73,74,75,79,80,81,82,83,84,85/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(22,23,24,25)(26,27,28,29)(30,31,32,33)(40,41)(42,43)(44,45)(65,66)(67,68)(69,70)(84,85)/F:m/E:m/rA:165cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+NNNN+NNNNNNNNOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s1;d2;s2;d3;s3;d4;s4;d5;s5;d6;s6;s7;d8;s9;d10;s11;d12;s13;d14;s15;d16;s17;d18;d19s20;d21s22;d23s24;d25s26;d27s28;d29s30;;;;;;;;;;;;;s46;s47;s48;s46;s47;s48;s31s32;s33s34;s35s36;s37s49;s38s50;s39s51;s40s55;s41s56;s42s57;d43;d44;d45;s43;s44;s45;s58;s37s59;s38s60;s39s61;s40s62;s41s63;s43s52;s44s53;s45s54;d37;d38;d39;d40;d41;d42;s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s72;s73;s74;s75;s76;s77;s78;s64;s65;s66;s70;/rC:;3.7604,3.7604,0;-3.5,-1.866,0;-6.5104,1.8944,0;-7.2373,7.3675,0;-8.9887,2.8802,0;-.8675,.4975,0;.8675,.4975,0;3.2629,2.8929,0;3.2629,4.6279,0;-4.3675,-1.3685,0;-2.6325,-1.3685,0;-6.0129,2.7619,0;-6.0129,1.0269,0;-7.7398,6.5029,0;-6.2372,7.3704,0;-8.1241,2.3777,0;-8.9916,3.8802,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,2.8929,0;2.2577,4.6279,0;-4.3675,-.3633,0;-2.6325,-.3633,0;-5.0077,2.7619,0;-5.0077,1.0269,0;-7.2372,5.6324,0;-5.7346,6.4999,0;-7.2535,2.8803,0;-8.121,4.3828,0;0,2.0104,0;1.75,3.7604,0;-3.5,.1444,0;-4.5,1.8944,0;-6.2321,5.6264,0;-7.2476,3.8854,0;-4.2321,9.6264,0;-2.7321,7.7604,0;-1.866,5.2604,0;-2,3.7604,0;-3.5,3.8944,0;-4.7321,3.0283,0;-6.0981,14.1264,0;-1.866,13.2604,0;2.634,7.1264,0;-5.2321,11.6264,0;-2.7321,10.7604,0;.134,6.2604,0;-5.2321,10.6264,0;-2.7321,9.7604,0;-.866,6.2604,0;-5.2321,12.6264,0;-2.7321,11.7604,0;1.134,6.2604,0;0,3.7604,0;-3.5,1.8944,0;-5.7321,4.7604,0;-5.2321,9.6264,0;-2.7321,8.7604,0;-1.866,6.2604,0;-1,3.7604,0;-3.5,2.8944,0;-5.2321,3.8944,0;-6.9641,13.6264,0;-1,12.7604,0;2.134,7.9925,0;-6.0981,15.1264,0;-1.866,14.2604,0;3.634,7.1264,0;-5.2321,8.6264,0;-3.7321,8.7604,0;-1.866,7.2604,0;-1,4.7604,0;-2.5,2.8944,0;-4.366,4.3944,0;-5.2321,13.6264,0;-2.7321,12.7604,0;2.134,6.2604,0;-3.7321,10.4924,0;-3.5981,7.2604,0;-2.7321,4.7604,0;-2.5,4.6264,0;-2.634,4.3944,0;-3.7321,3.0283,0;-5.2321,2.1623,0;0,-.5,0;4.2604,3.7604,0;-3.5,-2.366,0;-7.0104,1.8944,0;-7.4873,7.8005,0;-9.4217,2.6302,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.4603,0;3.5135,5.0606,0;-4.8001,-1.6192,0;-2.1999,-1.6192,0;-6.2635,3.1945,0;-6.2635,.5942,0;-8.2398,6.5036,0;-5.9879,7.8038,0;-8.1248,1.8777,0;-9.4249,4.1296,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.4592,0;2.009,5.0616,0;-4.8012,-.1146,0;-2.1988,-.1146,0;-4.759,3.1956,0;-4.759,.5931,0;-7.4885,5.2001,0;-5.2346,6.5013,0;-6.8213,2.629,0;-8.1225,4.8828,0;-5.7321,11.6264,0;-4.7321,11.6264,0;-2.2321,10.7604,0;-3.2321,10.7604,0;.134,6.7604,0;.134,5.7604,0;-5.7321,10.6264,0;-4.7321,10.6264,0;-2.2321,9.7604,0;-3.2321,9.7604,0;-.866,6.7604,0;-.866,5.7604,0;-5.7321,12.6264,0;-4.7321,12.6264,0;-2.2321,11.7604,0;-3.2321,11.7604,0;1.134,6.7604,0;1.134,5.7604,0;0,4.2604,0;-3,1.8944,0;-5.299,5.0104,0;-5.7321,9.6264,0;-2.2321,8.7604,0;-2.366,6.2604,0;-1,3.2604,0;-4,2.8944,0;-5.6651,3.6444,0;-6.9641,13.1264,0;-1,12.2604,0;1.634,7.9925,0;-6.5311,15.3764,0;-5.6651,15.3764,0;-1.433,14.5104,0;-2.299,14.5104,0;3.884,7.5594,0;3.884,6.6934,0;-4.7321,8.6264,0;-5.7321,8.6264,0;-3.9821,8.3274,0;-1.433,7.5104,0;-.567,5.0104,0;-2.25,2.4614,0;-4.366,4.8944,0;-4.799,13.8764,0;-3.1651,13.0104,0;2.384,5.8274,0;-7.3971,13.8764,0;-.567,13.0104,0;2.384,8.4255,0;-5.2321,8.1264,0;
DuplicatesCHEMBL5196341_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196341_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196341_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196341_s0_p7.sdf