CompChem-Database: details for selected entry

DB15340_p7 (12399)

FormulaC47H61N9O17S
MW1056.11
InChIKeyVHRCAJFLDBPRPG-LFXWXLCZNA-J
Entry_Date2023-09-01
Net_Charge-4
Number_Atoms140
Number_Heavy_Atoms74
Number_Rings2
Number_Bonds141
Rotat_Bonds50
Unbranched_Chain8
Chiral_Centers7
ONatoms26
HB_Donor14
HB_Acceptor17
OpenEye_HB_Donors12
OpenEye_HB_Acceptors17
Lipinski_HB_Donors9
Lipinski_HB_Acceptors26
Lipinski_Violations3
XLogP30
XLogP-1.94
logP1.0614
PSA468.67
MR264.289
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-757.45411
PM7_Total_Energy_ev-13474.97308
PM7_Electronic_Energy_ev-182759.91826
PM7_Dipole_Debye41.86913
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-0.329
PM7_LUMO_Energy_ev5.239
PM7_COSMO_Area_square_ang879.74
PM7_COSMO_Volue_cubic_ang1246.04
PM7_Electron_Affinity_ev-5.239
PM7_Ionization_Energy_ev0.329
PM7_Energy_Gap_ev5.568
PM7_Global_Hardness_ev2.784
PM7_Global_Softness_ev0.35919540229885055
PM7_Chemical_Potential_ev2.455
PM7_Electronigativity_ev-2.455
PM7_Back_Donation_Energy_ev-0.696
PM7_Electrophilicity_ev1.082439834770115
OPENEYE_Name(2~{S})-2-[[(1~{S})-4-[[8-[[(1~{S})-2-[[(1~{S})-2-[[(2~{S})-2-azaniumyl-3-[[(1~{S})-1-(carboxylatomethyl)-2-[[(1~{R})-1-carboxylato-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-carboxylato-4-oxo-butyl]carbamoylamino]pentanedioate
SMILESc1ccc(cc1)CC(C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)[O-])CS)CC(=O)[O-])[NH3+])NC(=O)C(Cc2ccccc2)NC(=O)CCCCCCCNC(=O)CCC(C(=O)[O-])NC(=O)NC(C(=O)[O-])CCC(=O)[O-]
Canonical_SMILESSC[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)[NH3+])CC(=O)O
InChI1/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)/p-4/fC47H61N9O17S/h48-56H/q-4
InChI_3D1S/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)/p+1/t29-,30-,31-,32-,33-,34-,35-/m0/s1
AuxInfo1/1/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:m/E:m/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNNNOOOOOOOOOOOOO-O-O-O-O-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s74;s48;/rC:;-3.1444,6.5104,0;-.8675,.4975,0;.8675,.4975,0;-2.6469,5.6429,0;-2.6469,7.3779,0;-.8675,1.5027,0;.8675,1.5027,0;-1.6417,5.6429,0;-1.6417,7.3779,0;0,2.0104,0;-1.134,6.5104,0;9.866,7.2424,0;1.366,6.3764,0;-2,3.0104,0;-.134,4.5104,0;-4.5,2.8764,0;-4.366,1.3764,0;16.366,10.5726,0;-7.366,1.3764,0;11.866,5.2424,0;15.732,7.4745,0;-3.5,-.8556,0;13.366,7.1085,0;0,3.0104,0;-.134,6.5104,0;10.866,7.2424,0;2.366,6.3764,0;15.866,9.7066,0;-6.366,1.3764,0;11.866,7.2424,0;3.366,6.3764,0;15.366,8.8405,0;4.366,6.3764,0;5.366,6.3764,0;6.366,6.3764,0;7.366,6.3764,0;8.366,6.3764,0;-3.5,3.8764,0;-4.866,-1.2217,0;-1,3.0104,0;-.134,5.5104,0;-4.5,3.8764,0;-5.366,1.3764,0;11.866,6.2424,0;14.866,7.9745,0;-4.366,-.3556,0;-5.5,3.8764,0;9.366,6.3764,0;-2.5,3.8764,0;.866,5.5104,0;-1,4.0104,0;-5.366,2.3764,0;-3.866,.5104,0;12.866,6.2424,0;14.366,7.1085,0;9.366,8.1085,0;.866,7.2425,0;-2.5,2.1444,0;.7321,4.0104,0;-3.634,2.3764,0;-3.866,2.2424,0;15.866,11.4386,0;-7.866,.5104,0;12.732,4.7424,0;16.5981,7.9745,0;-3.5,-1.8556,0;12.866,7.9745,0;17.366,10.5726,0;-7.866,2.2424,0;11,4.7424,0;15.732,6.4745,0;-2.634,-.3556,0;-5.366,-2.0877,0;0,-.5,0;-3.6444,6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.8975,5.2103,0;-2.8975,7.8105,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.393,5.2092,0;-1.393,7.8116,0;0,3.5104,0;.5,3.0104,0;.366,6.5104,0;-.134,7.0104,0;10.866,6.7424,0;10.866,7.7424,0;2.366,6.8764,0;2.366,5.8764,0;15.433,9.9566,0;16.299,9.4566,0;-6.366,.8764,0;-6.366,1.8764,0;12.366,7.2424,0;11.866,7.7424,0;3.366,6.8764,0;3.366,5.8764,0;14.933,9.0905,0;15.799,8.5905,0;4.366,6.8764,0;4.366,5.8764,0;5.366,6.8764,0;5.366,5.8764,0;6.366,6.8764,0;6.366,5.8764,0;7.366,6.8764,0;7.366,5.8764,0;8.366,6.8764,0;8.366,5.8764,0;-3.5,3.3764,0;-3.5,4.3764,0;-4.433,-1.4717,0;-5.299,-.9717,0;-1,2.5104,0;-.634,5.5104,0;-4.5,4.3764,0;-5.366,.8764,0;11.366,6.2424,0;14.433,8.2245,0;-4.799,-.1056,0;-5.5,3.3764,0;-5.5,4.3764,0;9.616,5.9434,0;-2.25,4.3094,0;1.116,5.0774,0;-1.433,4.2604,0;-5.799,2.6264,0;-3.366,.5104,0;13.116,5.8094,0;14.616,6.6755,0;-5.116,-2.5207,0;-6,3.8764,0;
DuplicatesDB15340_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15340_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15340_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15340_p7.sdf