CompChem-Database: details for selected entry

CHEMBL5191820 (2534160)

FormulaC45H65N9O13S
MW972.12
InChIKeyVIZCCTVYPJKZBP-FVUDKBSDNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms68
Number_Rings3
Number_Bonds135
Rotat_Bonds34
Unbranched_Chain4
Chiral_Centers7
ONatoms22
HB_Donor8
HB_Acceptor12
OpenEye_HB_Donors10
OpenEye_HB_Acceptors11
Lipinski_HB_Donors8
Lipinski_HB_Acceptors22
Lipinski_Violations3
XLogP30
XLogP-0.11
logP4.6159
PSA344.28
MR250.264
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-577.27966
PM7_Total_Energy_ev-12100.09802
PM7_Electronic_Energy_ev-179317.30932
PM7_Dipole_Debye6.08426
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.976
PM7_LUMO_Energy_ev-0.6
PM7_COSMO_Area_square_ang753.81
PM7_COSMO_Volue_cubic_ang1202.39
PM7_Electron_Affinity_ev0.6
PM7_Ionization_Energy_ev8.976
PM7_Energy_Gap_ev8.376
PM7_Global_Hardness_ev4.188
PM7_Global_Softness_ev0.2387774594078319
PM7_Chemical_Potential_ev-4.788
PM7_Electronigativity_ev4.788
PM7_Back_Donation_Energy_ev-1.047
PM7_Electrophilicity_ev2.73697994269341
OPENEYE_Name(3~{S})-3-[[(2~{S})-4-amino-4-oxo-2-[4-[(4-phenoxyphenyl)sulfonylamino]butanoylamino]butanoyl]amino]-4-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S},2~{S})-1-[(2~{S})-2-carbamoylpyrrolidine-1-carbonyl]-2-methyl-butyl]-methyl-carbamoyl]-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid
SMILESc1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)NCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C)C(C(=O)N3CCCC3C(=O)N)C(C)CC)CC(C)C)C)CC(=O)O)CC(=O)N
Canonical_SMILESCC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N)N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCNS(=O)(=O)c1ccc(cc1)Oc1ccccc1)CC(=O)N)CC(=O)O)C)CC(C)C)C)C
InChI1/C45H65N9O13S/c1-7-27(4)39(45(64)54-22-12-15-35(54)40(47)59)53(6)44(63)34(23-26(2)3)52-41(60)28(5)49-42(61)33(25-38(57)58)51-43(62)32(24-36(46)55)50-37(56)16-11-21-48-68(65,66)31-19-17-30(18-20-31)67-29-13-9-8-10-14-29/h8-10,13-14,17-20,26-28,32-35,39,48H,7,11-12,15-16,21-25H2,1-6H3,(H2,46,55)(H2,47,59)(H,49,61)(H,50,56)(H,51,62)(H,52,60)(H,57,58)/f/h49-52,57H,46-47H2
InChI_3D1S/C45H65N9O13S/c1-7-27(4)39(45(64)54-22-12-15-35(54)40(47)59)53(6)44(63)34(23-26(2)3)52-41(60)28(5)49-42(61)33(25-38(57)58)51-43(62)32(24-36(46)55)50-37(56)16-11-21-48-68(65,66)31-19-17-30(18-20-31)67-29-13-9-8-10-14-29/h8-10,13-14,17-20,26-28,32-35,39,48H,7,11-12,15-16,21-25H2,1-6H3,(H2,46,55)(H2,47,59)(H,49,61)(H,50,56)(H,51,62)(H,52,60)(H,57,58)/t27-,28-,32-,33-,34-,35-,39-/m0/s1
AuxInfo1/1/N:26,28,29,30,27,31,35,1,2,3,36,22,4,5,23,33,6,7,8,9,38,24,37,32,34,44,45,40,10,11,12,41,42,43,25,15,16,21,39,13,17,19,18,20,14,48,47,53,50,49,51,52,54,46,57,58,63,66,55,59,61,60,62,56,64,65,67,68/E:(2,3)(9,10)(13,14)(17,18)(19,20)(57,58)(65,66)/F:26,28,29,30,27,31,35,1,2,3,36,22,4,5,23,33,6,7,8,9,38,24,37,32,34,44,45,40,10,11,12,41,42,43,25,15,16,21,39,13,17,19,18,20,14,48,47,53,50,49,51,52,54,46,57,58,66,63,55,59,61,60,62,56,64,65,67,68/E:(2,3)(9,10)(13,14)(17,18)(19,20)(65,66)/CRV:68.6/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;;;s22;s22;s13s23;;;;;;;s15;s16;s21;s26;s33;;s36;s14;s17s27;s18s32;s19s34;s20s37;s28s29s37;s30s35s39;s14s24s25;s13;s15;s16s41;s19s40;s18s42;s17s43;s38;s20s31s39;d13;d14;d15;d16;d17;d18;d19;d20;d21;;;s21;s10s11;s12s53d64d65;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;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;s40;s41;s42;s43;s44;s45;s47;s47;s48;s48;s49;s50;s51;s52;s53;s66;/rC:19.2526,4.2764,0;18.3888,3.7725,0;19.254,5.2764,0;17.5175,4.2738,0;18.3827,5.7777,0;15.1323,4.6503,0;14.2625,6.1515,0;14.2626,4.1463,0;13.3928,5.6476,0;17.51,5.2789,0;15.1279,5.6503,0;13.3884,4.6424,0;2.9108,.2372,0;.4981,3.2926,0;5.4613,3.8983,0;8.1907,5.6345,0;1.626,7.2584,0;5.5919,6.1305,0;3.8568,8.1279,0;-.3713,5.5233,0;5.7209,9.3628,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.969,5.2873,0;2.6234,8.992,0;-1.1075,8.2543,0;-2.473,7.8861,0;-1.7341,3.4232,0;1.13,4.6596,0;5.96,4.765,0;9.0575,5.1358,0;5.2222,8.496,0;-2.1022,4.7886,0;9.9243,4.6371,0;-.7394,6.8888,0;10.7911,4.1385,0;-.3687,3.7913,0;2.1247,8.1252,0;6.4587,5.6318,0;4.7236,7.6292,0;.1274,6.3901,0;-1.6062,7.3875,0;-1.2355,4.2899,0;.5008,1.5426,0;3.7208,.8236,0;5.9626,3.033,0;7.3254,5.1332,0;2.9915,7.6265,0;5.5903,7.1305,0;.626,7.2569,0;11.6579,3.6398,0;.13,4.6581,0;3.0136,-.7575,0;1.3634,3.7939,0;4.4613,3.8967,0;8.1892,6.6345,0;2.1274,6.3932,0;4.7266,5.6292,0;3.8552,9.1279,0;-1.3713,5.5218,0;6.7209,9.3643,0;13.0244,3.2758,0;12.0218,5.0064,0;5.2196,10.228,0;15.9932,6.1516,0;12.5231,4.1411,0;19.686,4.0271,0;18.3903,3.2725,0;19.687,5.5265,0;17.0856,4.0219,0;18.3834,6.2777,0;15.5661,4.4016,0;14.2625,6.6515,0;14.2648,3.6463,0;12.9601,5.8982,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-3.2184,4.8539,0;-2.7197,5.7207,0;-3.4024,5.5366,0;3.0568,8.7427,0;2.19,9.2413,0;2.8727,9.4254,0;-.6741,8.0049,0;-1.5409,8.5036,0;-.8582,8.6876,0;-2.7223,7.4527,0;-2.2237,8.3195,0;-2.9064,8.1355,0;-1.3007,3.1738,0;-2.1675,3.6725,0;-1.9835,2.9898,0;1.1292,5.1596,0;1.1308,4.1596,0;1.63,4.6604,0;5.5266,5.0144,0;6.3934,4.5157,0;8.8082,4.7024,0;9.3068,5.5692,0;5.6556,8.2466,0;4.7888,8.7453,0;-1.8529,5.222,0;-2.3516,4.3552,0;10.1736,5.0705,0;9.6749,4.2037,0;-.4901,7.3222,0;-.9888,6.4554,0;11.0404,4.5719,0;10.5417,3.7051,0;-.618,3.3579,0;1.6913,8.3746,0;6.708,6.0652,0;4.4742,7.1958,0;.5608,6.1408,0;-1.8556,6.9541,0;-.9861,4.7233,0;3.6694,1.321,0;4.1772,.6194,0;6.4626,3.0338,0;5.7133,2.5996,0;7.3262,4.6332,0;2.9923,7.1265,0;6.023,7.3812,0;.3754,7.6895,0;11.6586,3.1398,0;5.4689,10.6614,0;
DuplicatesCHEMBL5191820
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191820.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191820.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191820.sdf