CompChem-Database: details for selected entry

CHEMBL5197715_p0_t1 (2540612)

FormulaC50H68N9O6
MW891.14
InChIKeySOHIMFJMNSWXQP-STUZNIFCNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms133
Number_Heavy_Atoms65
Number_Rings6
Number_Bonds138
Rotat_Bonds26
Unbranched_Chain2
Chiral_Centers6
ONatoms15
HB_Donor7
HB_Acceptor7
OpenEye_HB_Donors9
OpenEye_HB_Acceptors7
Lipinski_HB_Donors7
Lipinski_HB_Acceptors15
Lipinski_Violations4
XLogP30
XLogP5.83
logP5.9967
PSA222.13
MR256.949
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-108.35446
PM7_Total_Energy_ev-10504.12606
PM7_Electronic_Energy_ev-144427.42949
PM7_Dipole_Debye7.33002
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.271
PM7_LUMO_Energy_ev-2.354
PM7_COSMO_Area_square_ang818.27
PM7_COSMO_Volue_cubic_ang1131.16
PM7_Electron_Affinity_ev2.354
PM7_Ionization_Energy_ev10.271
PM7_Energy_Gap_ev7.917
PM7_Global_Hardness_ev3.9585
PM7_Global_Softness_ev0.2526209422761147
PM7_Chemical_Potential_ev-6.3125
PM7_Electronigativity_ev6.3125
PM7_Back_Donation_Energy_ev-0.989625
PM7_Electrophilicity_ev5.033176234684856
OPENEYE_Name[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-acetamido-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]-3-[[(1~{S})-1-(cyclopentylmethyl)-2-oxo-2-[[(1~{S})-2-phenyl-1-(4-phenyl-1~{H}-benzimidazol-2-yl)ethyl]amino]ethyl]amino]-3-oxo-propyl]ammonium
SMILESc1ccc(cc1)c2cccc3c2nc([nH]3)C(Cc4ccccc4)NC(=O)C(CC5CCCC5)NC(=O)C(C[NH3+])NC(=O)C(C(C)C)NC(=O)C6CCCN6C(=O)C(CC(C)C)NC(=O)C
Canonical_SMILES[NH3+]C[C@@H](C(=O)N[C@H](C(=O)N[C@H](c1[nH]c2c(n1)c(ccc2)c1ccccc1)Cc1ccccc1)CC1CCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C)CC(C)C
InChI1/C50H67N9O6/c1-30(2)26-40(52-32(5)60)50(65)59-25-15-24-42(59)48(63)58-43(31(3)4)49(64)56-41(29-51)47(62)55-39(28-34-18-12-13-19-34)46(61)54-38(27-33-16-8-6-9-17-33)45-53-37-23-14-22-36(44(37)57-45)35-20-10-7-11-21-35/h6-11,14,16-17,20-23,30-31,34,38-43H,12-13,15,18-19,24-29,51H2,1-5H3,(H,52,60)(H,53,57)(H,54,61)(H,55,62)(H,56,64)(H,58,63)/p+1/fC50H68N9O6/h51-56,58H/q+1
InChI_3D1S/C50H67N9O6/c1-30(2)26-40(52-32(5)60)50(65)59-25-15-24-42(59)48(63)58-43(31(3)4)49(64)56-41(29-51)47(62)55-39(28-34-18-12-13-19-34)46(61)54-38(27-33-16-8-6-9-17-33)45-53-37-23-14-22-36(44(37)57-45)35-20-10-7-11-21-35/h6-11,14,16-17,20-23,30-31,34,38-43H,12-13,15,18-19,24-29,51H2,1-5H3,(H,52,60)(H,53,57)(H,54,61)(H,55,62)(H,56,64)(H,58,63)/p+1/t38-,39-,40-,41-,42-,43-/m0/s1
AuxInfo1/1/N:36,37,38,39,35,2,1,5,6,3,4,26,27,7,28,11,12,30,31,8,9,10,13,29,32,42,40,41,43,49,50,22,16,34,14,15,18,44,46,45,47,33,48,17,19,23,24,20,25,21,59,56,52,55,57,58,51,54,53,62,63,64,60,65,61/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/F:m/E:m/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;d7;s5;d6;s7;d8s9;s10s14;d11s12;d15;d13s17;;;;;;;;;s26;;s28;s26;s27;s28;s20s29;s30s31;s22;;;;;s16;s34;;;s19s40;s21s42;s23s41;s24s43;s25;s36s37s42;s38s39s48;s17d19;s18s19;s21s32s33;s20s48;s23s44;s22s45;s24s46;s25s47;s43;d20;d21;d22;d23;d24;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s48;s49;s50;s52;s54;s55;s56;s57;s58;s59;s59;s59;/rC:.8663,-4.5141,0;5.286,-4.2639,0;-.0009,-4.0161,0;1.7341,-4.0171,0;4.4185,-3.7664,0;6.1535,-3.7663,0;;-.0004,-3.0109,0;1.7346,-3.0119,0;0,-1.0058,0;4.4184,-2.7612,0;6.1534,-2.7611,0;.868,.5079,0;.8674,-2.5037,0;.868,-1.5037,0;5.2859,-2.2535,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;2.4193,7.4605,0;1.5094,8.8874,0;-.2175,10.8918,0;5.1517,.9965,0;3.6516,2.8624,0;3.2855,5.2285,0;8.7101,3.3978,0;9.3816,2.6546,0;3.4635,10.5891,0;3.9634,9.7213,0;7.7951,2.991,0;8.8792,1.7848,0;2.4857,10.3797,0;3.2942,8.976,0;7.9017,1.9967,0;-1.0823,11.394,0;-1.2244,8.1623,0;-.8619,6.7953,0;1.0534,5.3623,0;.6873,6.7283,0;5.2858,-.5035,0;6.1517,1.9966,0;.1425,8.5249,0;4.6515,4.5946,0;4.2858,-.5035,0;.6447,9.3896,0;5.1517,1.9965,0;4.1516,3.7285,0;2.4194,5.7284,0;-.3597,7.6601,0;1.5534,6.2284,0;2.6938,-1.3184,0;2.6938,.311,0;2.3767,9.3852,0;2.9194,6.5945,0;4.2857,.4965,0;-.2201,9.8918,0;4.1517,1.9965,0;3.2855,4.2285,0;5.1515,5.4606,0;1.4193,7.4604,0;1.5069,7.8874,0;.6498,11.3896,0;6.0178,.4966,0;2.6516,2.8624,0;4.1515,5.7285,0;.866,-5.0141,0;5.286,-4.7639,0;-.4337,-4.2665,0;2.1666,-4.268,0;3.9859,-4.0171,0;6.5862,-4.0169,0;-.4337,.2487,0;-.434,-2.7619,0;2.1685,-2.7634,0;-.4327,-1.2564,0;3.9847,-2.5125,0;6.5872,-2.5124,0;.868,1.0079,0;9.1144,3.6921,0;8.46,3.8307,0;9.7863,2.3609,0;9.7158,3.0265,0;3.9203,10.7924,0;3.3086,11.0645,0;4.2981,9.3499,0;4.3679,10.0151,0;7.6404,3.4665,0;7.3061,2.8865,0;8.7234,1.3097,0;9.3357,1.5808,0;2.4337,10.8769,0;1.9857,10.3809,0;3.6989,8.6825,0;7.8484,1.4995,0;-1.3334,10.9616,0;-.8312,11.8264,0;-1.5147,11.6451,0;-.9734,8.5947,0;-1.4755,7.7299,0;-1.6568,8.4134,0;-1.2943,7.0464,0;-.4295,6.5442,0;-1.113,6.363,0;1.4864,5.1123,0;.6204,5.6123,0;.8034,4.9293,0;.4373,6.2953,0;.2543,6.9783,0;.9373,7.1613,0;5.2858,-.0035,0;5.7858,-.5035,0;6.1517,1.4966,0;6.1517,2.4966,0;-.2899,8.7759,0;.5749,8.2738,0;4.2185,4.8445,0;5.0846,4.3446,0;4.2858,-1.0035,0;.8958,9.822,0;5.1517,2.4965,0;4.5846,3.4785,0;2.1694,5.2954,0;.0727,7.409,0;1.8033,6.6614,0;2.8483,.7865,0;3.4194,6.5945,0;3.8527,.7464,0;-.6537,9.6429,0;3.9017,1.5634,0;2.8525,3.9784,0;4.7185,5.7106,0;5.5845,5.2106,0;5.4015,5.8936,0;
DuplicatesCHEMBL5197715_p0_t1;CHEMBL5197715_p7_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197715_p0_t1.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197715_p0_t1.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197715_p0_t1.sdf