CompChem-Database: details for selected entry

CHEMBL5191373 (2533688)

FormulaC45H65N9O13S
MW972.12
InChIKeyIGOVNBYALNSOHR-FVUDKBSDNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms68
Number_Rings3
Number_Bonds135
Rotat_Bonds34
Unbranched_Chain4
Chiral_Centers6
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-572.36455
PM7_Total_Energy_ev-12100.03304
PM7_Electronic_Energy_ev-175841.81121
PM7_Dipole_Debye14.76409
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.369
PM7_LUMO_Energy_ev-0.367
PM7_COSMO_Area_square_ang775.79
PM7_COSMO_Volue_cubic_ang1201.64
PM7_Electron_Affinity_ev0.367
PM7_Ionization_Energy_ev9.369
PM7_Energy_Gap_ev9.002
PM7_Global_Hardness_ev4.501
PM7_Global_Softness_ev0.22217285047767163
PM7_Chemical_Potential_ev-4.868
PM7_Electronigativity_ev4.868
PM7_Back_Donation_Energy_ev-1.12525
PM7_Electrophilicity_ev2.6324621195289937
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})-1-[(2~{S})-2-carbamoylpyrrolidine-1-carbonyl]-3-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)CC(C)C)CC(C)C)C)CC(=O)O)CC(=O)N
Canonical_SMILESCC(C[C@@H](C(=O)N([C@H](C(=O)N1CCC[C@H]1C(=O)N)CC(C)C)C)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)C
InChI1/C45H65N9O13S/c1-26(2)22-34(44(63)53(6)36(23-27(3)4)45(64)54-21-11-14-35(54)40(47)59)52-41(60)28(5)49-42(61)33(25-39(57)58)51-43(62)32(24-37(46)55)50-38(56)15-10-20-48-68(65,66)31-18-16-30(17-19-31)67-29-12-8-7-9-13-29/h7-9,12-13,16-19,26-28,32-36,48H,10-11,14-15,20-25H2,1-6H3,(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/c1-26(2)22-34(44(63)53(6)36(23-27(3)4)45(64)54-21-11-14-35(54)40(47)59)52-41(60)28(5)49-42(61)33(25-39(57)58)51-43(62)32(24-37(46)55)50-38(56)15-10-20-48-68(65,66)31-18-16-30(17-19-31)67-29-12-8-7-9-13-29/h7-9,12-13,16-19,26-28,32-36,48H,10-11,14-15,20-25H2,1-6H3,(H2,46,55)(H2,47,59)(H,49,61)(H,50,56)(H,51,62)(H,52,60)(H,57,58)/t28-,32-,33-,34-,35-,36-/m0/s1
AuxInfo1/1/N:29,30,27,28,26,31,1,2,3,35,22,4,5,23,33,6,7,8,9,38,24,37,36,32,34,45,44,40,10,11,12,41,42,43,25,39,15,16,21,13,17,19,18,20,14,48,47,53,50,49,51,52,54,46,57,58,63,66,55,59,61,60,62,56,64,65,67,68/E:(1,2)(3,4)(8,9)(12,13)(16,17)(18,19)(57,58)(65,66)/F:29,30,27,28,26,31,1,2,3,35,22,4,5,23,33,6,7,8,9,38,24,37,36,32,34,45,44,40,10,11,12,41,42,43,25,39,15,16,21,13,17,19,18,20,14,48,47,53,50,49,51,52,54,46,57,58,66,63,55,59,61,60,62,56,64,65,67,68/E:(1,2)(3,4)(8,9)(12,13)(16,17)(18,19)(65,66)/CRV:68.6/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;;;s22;s22;s13s23;;;;;;;s15;s16;s21;s33;;;s35;s14s36;s17s26;s18s32;s19s34;s20s37;s27s28s36;s29s30s37;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:19.2538,3.5264,0;18.39,3.0225,0;19.2552,4.5264,0;17.5187,3.5238,0;18.3839,5.0277,0;15.1335,3.9003,0;14.2637,5.4015,0;14.2637,3.3963,0;13.3939,4.8976,0;17.5112,4.5289,0;15.129,4.9003,0;13.3895,3.8924,0;2.9108,.2372,0;.4993,2.5426,0;5.4625,3.1483,0;8.1919,4.8845,0;1.6272,6.5084,0;5.593,5.3805,0;3.8579,7.3779,0;-.3702,4.7733,0;5.722,8.6128,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.6245,8.242,0;-2.5998,3.1718,0;-2.9679,4.5373,0;-1.1064,7.5043,0;-2.4719,7.1361,0;1.1312,3.9096,0;5.9611,4.0151,0;9.0586,4.3858,0;5.2234,7.746,0;9.9254,3.8871,0;-1.2343,3.54,0;-.7383,6.1388,0;10.7922,3.3885,0;-.3675,3.0413,0;2.1259,7.3752,0;6.4598,4.8818,0;4.7247,6.8792,0;.1285,5.6401,0;-2.1011,4.0386,0;-1.6051,6.6375,0;.5008,1.5426,0;3.7208,.8236,0;5.9638,2.283,0;7.3266,4.3832,0;2.9926,6.8765,0;5.5915,6.3805,0;.6272,6.5069,0;11.659,2.8898,0;.1312,3.9081,0;3.0136,-.7575,0;1.3645,3.0439,0;4.4625,3.1467,0;8.1903,5.8845,0;2.1285,5.6432,0;4.7278,4.8792,0;3.8564,8.3779,0;-1.3702,4.7718,0;6.722,8.6143,0;13.0256,2.5258,0;12.0229,4.2564,0;5.2207,9.478,0;15.9943,5.4016,0;12.5243,3.3911,0;19.6872,3.2771,0;18.3914,2.5225,0;19.6881,4.7765,0;17.0868,3.2719,0;18.3846,5.5277,0;15.5672,3.6516,0;14.2636,5.9015,0;14.266,2.8963,0;12.9613,5.1482,0;.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;3.0579,7.9927,0;2.1911,8.4913,0;2.8739,8.6754,0;-3.0332,3.4212,0;-2.1664,2.9225,0;-2.8491,2.7384,0;-3.2172,4.1039,0;-2.7185,4.9707,0;-3.4013,4.7866,0;-.673,7.2549,0;-1.5398,7.7536,0;-.8571,7.9376,0;-2.7212,6.7027,0;-2.2225,7.5695,0;-2.9053,7.3855,0;1.1304,4.4096,0;1.1319,3.4096,0;1.6312,3.9104,0;6.3945,3.7657,0;5.5277,4.2644,0;8.8093,3.9524,0;9.308,4.8192,0;5.6568,7.4966,0;4.79,7.9953,0;10.1748,4.3205,0;9.6761,3.4537,0;-.985,3.9733,0;-1.4836,3.1066,0;-.4889,6.5722,0;-.9876,5.7054,0;11.0416,3.8219,0;10.5429,2.9551,0;-.6169,2.6079,0;1.6925,7.6246,0;6.7091,5.3152,0;4.4754,6.4458,0;.5619,5.3908,0;-1.8518,4.472,0;-1.8544,6.2041,0;3.6694,1.321,0;4.1772,.6194,0;6.4638,2.2838,0;5.7144,1.8496,0;7.3274,3.8832,0;2.9934,6.3765,0;6.0241,6.6312,0;.3765,6.9395,0;11.6598,2.3898,0;5.4701,9.9114,0;
DuplicatesCHEMBL5191373
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191373.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191373.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191373.sdf