CompChem-Database: details for selected entry

DB06763_p7 (6089)

FormulaC42H66N13O10
MW913.07
InChIKeyPFGWGEPQIUAZME-FVDZWKEUNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms132
Number_Heavy_Atoms65
Number_Rings3
Number_Bonds134
Rotat_Bonds34
Unbranched_Chain4
Chiral_Centers7
ONatoms23
HB_Donor12
HB_Acceptor11
OpenEye_HB_Donors15
OpenEye_HB_Acceptors10
Lipinski_HB_Donors12
Lipinski_HB_Acceptors23
Lipinski_Violations3
XLogP30
XLogP-3.51
logP0.3617
PSA373.62
MR242.689
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-287.23511
PM7_Total_Energy_ev-11419.9775
PM7_Electronic_Energy_ev-164106.84523
PM7_Dipole_Debye53.40736
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.346
PM7_LUMO_Energy_ev-4.353
PM7_COSMO_Area_square_ang757.36
PM7_COSMO_Volue_cubic_ang1139
PM7_Electron_Affinity_ev4.353
PM7_Ionization_Energy_ev10.346
PM7_Energy_Gap_ev5.993
PM7_Global_Hardness_ev2.9965
PM7_Global_Softness_ev0.3337226764558652
PM7_Chemical_Potential_ev-7.3495
PM7_Electronigativity_ev7.3495
PM7_Back_Donation_Energy_ev-0.749125
PM7_Electrophilicity_ev9.013040255297847
OPENEYE_Name(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-(diaminomethyleneammonio)-2-[[2-(methylammonio)acetyl]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1~{H}-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate
SMILESc1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)[O-])C)Cc3cnc[nH]3)C(C)C)NC(=O)C(C(C)C)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C[NH2+]C)O
Canonical_SMILESC[NH2+]CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C)Cc1[nH]cnc1)C(C)C)Cc1ccc(cc1)O)C(C)C)CCC[NH]=C(N)N
InChI1/C42H65N13O10/c1-22(2)33(53-35(58)28(50-32(57)20-45-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64)65/h11-14,19,21-24,28-31,33-34,45,56H,7-10,15-18,20H2,1-6H3,(H,46,48)(H,49,60)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)(H4,43,44,47)/p+1/fC42H66N13O10/h45,47-54H,43-44H2/q+1
InChI_3D1S/C42H66N13O10/c1-22(2)33(53-35(58)28(50-32(57)20-45-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64)65/h11-14,19,21-24,28-31,33-34,45,47,56H,7-10,15-18,20,43-44H2,1-6H3,(H,46,48)(H,49,60)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)/p+1/t24-,28-,29-,30-,31-,33-,34-/m0/s1
AuxInfo1/1/N:26,27,24,25,23,28,32,19,33,20,1,2,3,4,34,21,29,30,5,31,6,42,41,40,7,9,8,38,37,35,22,12,39,36,15,14,10,16,13,11,17,18,47,48,55,43,44,45,49,51,53,50,54,52,46,64,58,61,60,56,62,59,57,63,65/E:(1,2)(3,4)(11,12)(13,14)(43,44)(64,65)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNNNNN+OOOOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;;;;;;;;;s19;s19;s10s20;;;;;;;s7;s9;s12;;s32;s32;s11s30;s13;s14s29;s15s33;s16;s17s23;s24s25s36;s26s27s39;s5d6;d18s34;s6s9;s11s21s22;s18;s18;s10s40;s13s35;s12s38;s14s36;s16s37;s15s39;s28s31;d10;d11;d12;d13;d14;d15;d16;d17;s8;s17;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s42;s45;s47;s47;s48;s48;s49;s50;s51;s52;s53;s54;s55;s64;s44;s55;/rC:-1.6406,-2.3995,0;-1.1051,-.7492,0;-.6845,-2.7098,0;-.149,-1.0595,0;;1.3131,.9519,0;-1.8461,-1.4208,0;.0662,-2.0413,0;-.3065,.9519,0;-2.1827,3.5964,0;-3.16,1.8779,0;-6.5747,-4.3357,0;-3.4956,.4097,0;-4.6996,-.4949,0;-6.2391,-2.8676,0;-5.0351,-1.963,0;-.5928,5.7112,0;-1.275,-5.3889,0;-4.3378,4.9927,0;-3.3586,5.2028,0;-4.4378,3.9978,0;-2.8541,4.3376,0;.053,4.453,0;-5.5773,1.2261,0;-5.5038,2.6384,0;-7.1168,-1.1466,0;-7.0434,.2657,0;-7.5006,-7.1892,0;-2.7972,-1.1122,0;-1.2577,1.2606,0;-6.8833,-5.2869,0;-3.3856,-3.7935,0;-4.3368,-3.4849,0;-2.4344,-4.1022,0;-2.2089,1.5692,0;-4.165,1.1526,0;-3.7484,-.8035,0;-5.288,-3.1762,0;-5.7045,-1.2201,0;-.899,4.7592,0;-4.8344,1.8955,0;-6.374,-.4772,0;1.0014,0,0;-1.4833,-4.4108,0;.5007,1.5426,0;-3.5245,3.5895,0;-2.0179,-6.0583,0;-.3238,-5.6975,0;-1.2052,3.8072,0;-2.5175,.618,0;-5.5966,-4.1274,0;-4.9079,.4832,0;-4.0571,-1.7547,0;-6.4474,-1.8895,0;-7.192,-6.238,0;-2.4889,2.6444,0;-3.9029,1.2084,0;-7.2441,-3.5928,0;-3.8042,-.5414,0;-5.4425,-1.1643,0;-6.982,-3.537,0;-5.3438,-2.9142,0;-1.2642,6.4523,0;1.0174,-2.35,0;.3847,5.922,0;-2.0125,-2.7337,0;-1.2099,-.2603,0;-.5818,-3.1991,0;.2215,-.7237,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.3915,5.4898,0;-4.8378,4.9909,0;-2.9025,5.4078,0;-3.5144,5.6779,0;-4.9271,4.1005,0;-4.5921,3.5222,0;-2.4506,4.6329,0;-.1001,3.977,0;.2061,4.929,0;.529,4.2999,0;-5.2426,.8547,0;-5.912,1.5975,0;-5.9487,.8914,0;-5.8753,2.3037,0;-5.1324,2.9731,0;-5.8385,3.0098,0;-6.7821,-1.5181,0;-7.4516,-.7752,0;-7.4883,-1.4813,0;-7.4148,-.069,0;-6.6719,.6004,0;-7.3781,.6371,0;-7.9762,-7.0349,0;-7.025,-7.3435,0;-7.655,-7.6648,0;-2.6429,-.6366,0;-2.9516,-1.5877,0;-1.412,.785,0;-1.1034,1.7361,0;-7.3589,-5.1325,0;-6.4077,-5.4412,0;-3.2313,-3.3179,0;-3.5399,-4.2691,0;-4.1825,-3.0093,0;-4.4911,-3.9605,0;-2.2801,-3.6266,0;-2.5888,-4.5778,0;-2.0545,2.0448,0;-3.7935,1.4873,0;-3.5941,-.3279,0;-5.1336,-2.7006,0;-5.3331,-.8854,0;-1.375,4.9123,0;-4.463,2.2302,0;-6.0025,-.1425,0;.4999,2.0426,0;-2.4935,-5.904,0;-1.9137,-6.5473,0;-.2197,-6.1866,0;.0476,-5.3628,0;-.8695,3.4367,0;-2.1828,.2466,0;-5.2619,-4.4988,0;-5.3835,.6375,0;-3.7224,-2.1261,0;-6.923,-1.7352,0;-6.7164,-6.3924,0;1.1215,-2.839,0;-1.1118,-4.0761,0;-7.6676,-6.0837,0;
DuplicatesDB06763_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06763_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06763_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06763_p7.sdf