CompChem-Database: details for selected entry

CHEMBL5190160_p0 (2532332)

FormulaC48H67N11O15
MW1038.12
InChIKeyVEAGDTHATZZACO-KQOSFNRRNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms74
Number_Rings3
Number_Bonds143
Rotat_Bonds40
Unbranched_Chain4
Chiral_Centers6
ONatoms26
HB_Donor11
HB_Acceptor14
OpenEye_HB_Donors15
OpenEye_HB_Acceptors13
Lipinski_HB_Donors11
Lipinski_HB_Acceptors26
Lipinski_Violations3
XLogP30
XLogP-3.95
logP3.0238
PSA425.24
MR264.746
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-670.68941
PM7_Total_Energy_ev-13283.42836
PM7_Electronic_Energy_ev-192357.02393
PM7_Dipole_Debye10.35197
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.322
PM7_LUMO_Energy_ev-0.758
PM7_COSMO_Area_square_ang871.43
PM7_COSMO_Volue_cubic_ang1260.85
PM7_Electron_Affinity_ev0.758
PM7_Ionization_Energy_ev9.322
PM7_Energy_Gap_ev8.564
PM7_Global_Hardness_ev4.282
PM7_Global_Softness_ev0.23353573096683794
PM7_Chemical_Potential_ev-5.04
PM7_Electronigativity_ev5.04
PM7_Back_Donation_Energy_ev-1.0705
PM7_Electrophilicity_ev2.9660906118636152
OPENEYE_Name(4~{S})-4-[[(2~{S})-2-[[(2~{S})-4-amino-2-[[(2~{S})-2-[[(2~{S})-4-amino-2-[4-[[4-(4-carbamoylphenoxy)benzoyl]amino]butanoylamino]-4-oxo-butanoyl]amino]-3-carboxy-propanoyl]amino]butanoyl]amino]-4-methyl-pentanoyl]-methyl-amino]-5-[(2~{S})-2-(2-amino-2-oxo-ethyl)pyrrolidin-1-yl]-5-oxo-pentanoic acid
SMILESc1cc(ccc1C(=O)N)Oc2ccc(cc2)C(=O)NCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C)C(C(=O)N3CCCC3CC(=O)N)CCC(=O)O)CC(C)C)CCN)CC(=O)O)CC(=O)N
Canonical_SMILESNCC[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1CCC[C@H]1CC(=O)N)CCC(=O)O)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCNC(=O)c1ccc(cc1)Oc1ccc(cc1)C(=O)N)CC(=O)N)CC(=O)O
InChI1/C48H67N11O15/c1-26(2)22-35(47(72)58(3)36(16-17-40(63)64)48(73)59-21-5-6-29(59)23-37(50)60)57-44(69)32(18-19-49)55-46(71)34(25-41(65)66)56-45(70)33(24-38(51)61)54-39(62)7-4-20-53-43(68)28-10-14-31(15-11-28)74-30-12-8-27(9-13-30)42(52)67/h8-15,26,29,32-36H,4-7,16-25,49H2,1-3H3,(H2,50,60)(H2,51,61)(H2,52,67)(H,53,68)(H,54,62)(H,55,71)(H,56,70)(H,57,69)(H,63,64)(H,65,66)/f/h53-57,63,65H,50-52H2
InChI_3D1S/C48H67N11O15/c1-26(2)22-35(47(72)58(3)36(16-17-40(63)64)48(73)59-21-5-6-29(59)23-37(50)60)57-44(69)32(18-19-49)55-46(71)34(25-41(65)66)56-45(70)33(24-38(51)61)54-39(62)7-4-20-53-43(68)28-10-14-31(15-11-28)74-30-12-8-27(9-13-30)42(52)67/h8-15,26,29,32-36H,4-7,16-25,49H2,1-3H3,(H2,50,60)(H2,51,61)(H2,52,67)(H,53,68)(H,54,62)(H,55,71)(H,56,70)(H,57,69)(H,63,64)(H,65,66)/t29-,32-,33-,34-,35-,36-/m0/s1
AuxInfo1/1/N:29,30,31,37,25,26,34,1,2,3,4,5,6,7,8,38,35,39,42,41,27,40,32,33,36,48,9,10,28,11,12,46,44,45,47,43,16,17,18,23,24,13,14,21,19,20,22,15,53,51,52,50,54,55,57,56,58,59,49,63,64,65,70,72,71,73,60,61,68,66,67,69,62,74/E:(1,2)(8,9)(10,11)(12,13)(14,15)(63,64)(65,66)/F:29,30,31,37,25,26,34,1,2,3,4,5,6,7,8,38,35,39,42,41,27,40,32,33,36,48,9,10,28,11,12,46,44,45,47,43,16,17,18,23,24,13,14,21,19,20,22,15,53,51,52,50,54,55,57,56,58,59,49,63,64,65,72,70,73,71,60,61,68,66,67,69,62,74/E:(1,2)(8,9)(10,11)(12,13)(14,15)/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;;;;;;;;;;;s25;s25;s26;;;;s16s28;s17;s18;s23;s24;s34;s35;;;s37;s39;s15s38;s19s33;s20s36;s21s39;s22s40;s29s30s40;s15s27s28;s13;s16;s17;s42;s14s41;s18s44;s19s45;s20s46;s21s47;s22s31s43;d13;d14;d15;d16;d17;d18;d19;d20;d21;d22;d23;d24;s23;s24;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s50;s50;s51;s51;s52;s52;s53;s53;s54;s55;s56;s57;s58;s72;s73;/rC:-2.8299,-3.639,0;-3.6951,-5.1428,0;-6.962,-.2522,0;-5.227,-.2496,0;-3.7012,-3.1377,0;-4.5664,-4.6416,0;-6.9605,-1.2574,0;-5.2255,-1.2548,0;-2.8312,-4.639,0;-6.0953,.2466,0;-4.5738,-3.6365,0;-6.0922,-1.7638,0;-1.9644,-5.1377,0;-6.0968,1.2466,0;.4981,3.2926,0;3.0554,1.9655,0;-6.374,7.2462,0;-5.2377,5.7479,0;-3.374,7.2508,0;-.8753,8.1206,0;1.626,7.2584,0;1.13,4.6596,0;-2.6009,3.9218,0;-1.8783,10.1191,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.8609,5.3958,0;4.2291,4.0304,0;-.3713,5.5233,0;2.1899,2.4664,0;-5.374,7.2477,0;-5.2362,4.7479,0;-2.1022,4.7886,0;-1.8768,9.1191,0;-5.2346,3.7479,0;-1.2355,4.2899,0;.6245,8.2569,0;2.4955,5.0277,0;-5.2331,2.7479,0;.623,9.2569,0;-.3687,3.7913,0;-4.374,7.2493,0;-1.8753,8.1191,0;.626,7.2569,0;1.6287,5.5264,0;3.3623,4.529,0;.5008,1.5426,0;-1.0992,-4.6364,0;3.0543,.9655,0;-6.8753,8.1115,0;.6215,10.2569,0;-5.2316,1.7479,0;-4.3724,6.2493,0;-2.8753,8.1176,0;-.374,7.2554,0;2.1274,6.3932,0;.13,4.6581,0;-1.9629,-6.1377,0;-6.9636,1.7453,0;1.3634,3.7939,0;3.922,2.4646,0;-6.8726,6.3794,0;-6.1045,6.2466,0;-2.8726,6.3855,0;-.3766,8.9874,0;2.1247,8.1252,0;1.6313,3.7943,0;-3.6009,3.9203,0;-1.0131,10.6204,0;-2.0996,3.0566,0;-2.7451,10.6178,0;-6.0907,-2.7638,0;-2.3969,-3.3889,0;-3.6936,-5.6428,0;-7.3951,-.0022,0;-4.7948,.0017,0;-3.7004,-2.6377,0;-4.9982,-4.8935,0;-7.3939,-1.5068,0;-4.7914,-1.5028,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;4.2943,5.1465,0;3.4275,5.6452,0;4.1103,5.8292,0;3.9797,3.597,0;4.4784,4.4637,0;4.6624,3.781,0;.0613,5.774,0;-.8039,5.2727,0;-.622,5.956,0;1.7572,2.7169,0;2.4404,2.8992,0;-5.3747,7.7477,0;-5.3732,6.7477,0;-5.7362,4.7472,0;-4.7362,4.7487,0;-1.8529,5.222,0;-2.5356,5.038,0;-2.3768,9.1183,0;-1.3768,9.1199,0;-5.7346,3.7472,0;-4.7346,3.7487,0;-1.4848,3.8566,0;-.9861,4.7233,0;.1245,8.2561,0;1.1245,8.2577,0;2.2461,4.5943,0;2.7448,5.4611,0;-5.7331,2.7472,0;-4.7331,2.7487,0;1.123,9.2577,0;.123,9.2561,0;-.618,3.3579,0;-4.3747,7.7493,0;-1.8745,7.6191,0;.6268,6.7569,0;1.1953,5.7757,0;3.1129,4.0956,0;-1.0999,-4.1364,0;-.6658,-4.8857,0;2.6211,.716,0;3.4871,.715,0;-6.6259,8.5449,0;-7.3753,8.1107,0;1.0541,10.5076,0;.1881,10.5062,0;-4.7982,1.4986,0;-3.939,5.9999,0;-3.1259,8.5502,0;-.6233,6.822,0;2.6274,6.3939,0;-2.3489,2.6232,0;-2.7459,11.1178,0;
DuplicatesCHEMBL5190160_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190160_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190160_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190160_p0.sdf