CompChem-Database: details for selected entry

CHEMBL5194677_s0_p0 (2537305)

FormulaC45H72N16O8S
MW997.23
InChIKeyHKVZPBVWPFDBBQ-SSPPPVJXNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms142
Number_Heavy_Atoms70
Number_Rings2
Number_Bonds143
Rotat_Bonds43
Unbranched_Chain5
Chiral_Centers6
ONatoms24
HB_Donor14
HB_Acceptor8
OpenEye_HB_Donors21
OpenEye_HB_Acceptors12
Lipinski_HB_Donors16
Lipinski_HB_Acceptors24
Lipinski_Violations3
XLogP30
XLogP-4.09
logP3.5685
PSA447.93
MR264.844
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-288.58321
PM7_Total_Energy_ev-12019.82878
PM7_Electronic_Energy_ev-170846.43741
PM7_Dipole_Debye11.46489
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.475
PM7_LUMO_Energy_ev0.006
PM7_COSMO_Area_square_ang906.75
PM7_COSMO_Volue_cubic_ang1270.4
PM7_Electron_Affinity_ev-0.006
PM7_Ionization_Energy_ev8.475
PM7_Energy_Gap_ev8.481
PM7_Global_Hardness_ev4.2405
PM7_Global_Softness_ev0.23582124749439926
PM7_Chemical_Potential_ev-4.2345
PM7_Electronigativity_ev4.2345
PM7_Back_Donation_Energy_ev-1.060125
PM7_Electrophilicity_ev2.114254244782455
OPENEYE_Name(2~{S})-6-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[2-[[2-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]hexanamide
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)CCCCN)CCCNC(=N)N)CCCNC(=N)N)CCSC)Cc2ccccc2)N
Canonical_SMILESNCCCC[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)N)CCSC)CCCNC(=N)N)CCCNC(=N)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)/f/h49,51,53-61H,48,50,52H2
InChI_3D1S/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)/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:(4,5)(6,7)(12,13)(14,15)/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;w21;w22;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;/rC:;-5.866,12.2528,0;-.8675,.4975,0;.8675,.4975,0;-4.9985,11.7554,0;-6.7335,11.7553,0;-.8675,1.5027,0;.8675,1.5027,0;-4.9985,10.7501,0;-6.7335,10.7501,0;0,2.0104,0;-5.866,10.2424,0;-1.866,6.5104,0;-4.366,7.3764,0;-15.866,9.2424,0;0,5.0104,0;-6.866,8.2424,0;-14.366,7.3764,0;-11.866,8.2424,0;-9.366,7.3764,0;-12.5,2.8764,0;-10,12.7424,0;-8.366,3.3764,0;0,3.0104,0;-5.866,9.2424,0;-.866,6.5104,0;-3.366,7.3764,0;-17.866,8.2424,0;-18.866,8.2424,0;-13.366,5.3764,0;-10.866,10.2424,0;-16.866,8.2424,0;-13.366,6.3764,0;-10.866,9.2424,0;-8.366,6.3764,0;-19.866,8.2424,0;-13.366,4.3764,0;-10.866,11.2424,0;-8.366,5.3764,0;-15.866,8.2424,0;0,4.0104,0;-5.866,8.2424,0;-13.366,7.3764,0;-10.866,8.2424,0;-8.366,7.3764,0;-11.634,3.3764,0;-9.134,12.2424,0;-15,9.7424,0;-12.5,1.8764,0;-10,13.7424,0;-20.866,8.2424,0;1,4.0104,0;-2.366,7.3764,0;-.866,5.5104,0;-4.866,8.2424,0;-14.866,8.2424,0;-12.366,7.3764,0;-9.866,8.2424,0;-7.366,7.3764,0;-13.366,3.3764,0;-10.866,12.2424,0;-2.366,5.6444,0;-4.866,6.5104,0;-16.7321,9.7424,0;.866,5.5104,0;-7.366,9.1085,0;-14.866,6.5104,0;-12.366,9.1085,0;-9.866,6.5104,0;-8.366,4.3764,0;0,-.5,0;-5.866,12.7528,0;-1.3001,.2469,0;1.3001,.2469,0;-4.5659,12.006,0;-7.1662,12.006,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5648,10.5014,0;-7.1673,10.5014,0;-8.866,3.3764,0;-7.866,3.3764,0;-8.366,2.8764,0;.5,3.0104,0;-.5,3.0104,0;-5.366,9.2424,0;-6.366,9.2424,0;-.366,6.5104,0;-.866,7.0104,0;-3.366,6.8764,0;-3.366,7.8764,0;-17.866,7.7424,0;-17.866,8.7424,0;-18.866,8.7424,0;-18.866,7.7424,0;-12.866,5.3764,0;-13.866,5.3764,0;-10.366,10.2424,0;-11.366,10.2424,0;-16.866,7.7424,0;-16.866,8.7424,0;-13.866,6.3764,0;-12.866,6.3764,0;-11.366,9.2424,0;-10.366,9.2424,0;-7.866,6.3764,0;-8.866,6.3764,0;-19.866,8.7424,0;-19.866,7.7424,0;-12.866,4.3764,0;-13.866,4.3764,0;-10.366,11.2424,0;-11.366,11.2424,0;-8.866,5.3764,0;-7.866,5.3764,0;-15.866,7.7424,0;-.5,4.0104,0;-5.866,7.7424,0;-13.366,7.8764,0;-10.866,7.7424,0;-8.366,7.8764,0;-11.201,3.1264,0;-9.134,11.7424,0;-14.567,9.4924,0;-15,10.2424,0;-12.067,1.6264,0;-12.933,1.6264,0;-10.433,13.9924,0;-9.567,13.9924,0;-21.116,8.6755,0;-21.116,7.8094,0;1.25,4.4434,0;1.25,3.5774,0;-2.116,7.8094,0;-1.299,5.2604,0;-4.616,8.6755,0;-14.616,8.6755,0;-12.116,6.9434,0;-9.616,8.6755,0;-7.116,6.9434,0;-13.799,3.1264,0;-11.299,12.4924,0;
DuplicatesCHEMBL5194677_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194677_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194677_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194677_s0_p0.sdf