CompChem-Database: details for selected entry

DB16285_p0 (12972)

FormulaC57H66ClF4N6O11PS4
MW1281.85
InChIKeyQIOCQCYXBYUYLH-VYKBGVAENA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms150
Number_Heavy_Atoms84
Number_Rings8
Number_Bonds157
Rotat_Bonds26
Unbranched_Chain4
Chiral_Centers1
ONatoms17
HB_Donor4
HB_Acceptor10
OpenEye_HB_Donors4
OpenEye_HB_Acceptors9
Lipinski_HB_Donors4
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP10.31
logP14.5705
PSA285.21
MR331.306
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-597.54865
PM7_Total_Energy_ev-15271.95842
PM7_Electronic_Energy_ev-238676.8064
PM7_Dipole_Debye11.5279
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.031
PM7_LUMO_Energy_ev-0.976
PM7_COSMO_Area_square_ang895.79
PM7_COSMO_Volue_cubic_ang1462.15
PM7_Electron_Affinity_ev0.976
PM7_Ionization_Energy_ev8.031
PM7_Energy_Gap_ev7.055
PM7_Global_Hardness_ev3.5275
PM7_Global_Softness_ev0.28348688873139616
PM7_Chemical_Potential_ev-4.5035
PM7_Electronigativity_ev4.5035
PM7_Back_Donation_Energy_ev-0.881875
PM7_Electrophilicity_ev2.874771403260099
OPENEYE_Name3-[1-[(3~{R})-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-1-isopropyl-5-methyl-4-methylsulfonyl-pyrrol-3-yl]-5-fluoro-phenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanyl-butyl]piperidine-4-carbonyl]oxypropylphosphonic acid
SMILESc1ccc(cc1)SCC(CCN2CCC(CC2)C(=O)OCCCP(=O)(O)O)Nc3ccc(cc3S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc4ccc(cc4)N5CCN(CC5)c6cc(cc(c6)F)c7c(c(n(c7c8ccc(cc8)Cl)C(C)C)C)S(=O)(=O)C
Canonical_SMILESFc1cc(cc(c1)c1c(c2ccc(cc2)Cl)n(c(c1S(=O)(=O)C)C)C(C)C)N1CCN(CC1)c1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)S(=O)(=O)C(F)(F)F)N[C@@H](CSc1ccccc1)CCN1CC[C@H](CC1)C(=O)OCCCP(=O)(O)O
InChI1/C57H66ClF4N6O11PS4/c1-38(2)68-39(3)55(82(4,73)74)53(54(68)40-11-13-43(58)14-12-40)42-33-44(59)35-48(34-42)67-29-27-66(28-30-67)47-17-15-45(16-18-47)64-84(77,78)50-19-20-51(52(36-50)83(75,76)57(60,61)62)63-46(37-81-49-9-6-5-7-10-49)23-26-65-24-21-41(22-25-65)56(69)79-31-8-32-80(70,71)72/h5-7,9-20,33-36,38,41,46,63-64H,8,21-32,37H2,1-4H3,(H2,70,71,72)/f/h70-71H
InChI_3D1S/C57H66ClF4N6O11PS4/c1-38(2)68-39(3)55(82(4,73)74)53(54(68)40-11-13-43(58)14-12-40)42-33-44(59)35-48(34-42)67-29-27-66(28-30-67)47-17-15-45(16-18-47)64-84(77,78)50-19-20-51(52(36-50)83(75,76)57(60,61)62)63-46(37-81-49-9-6-5-7-10-49)23-26-65-24-21-41(22-25-65)56(69)79-31-8-32-80(70,71)72/h5-7,9-20,33-36,38,41,46,63-64H,8,21-32,37H2,1-4H3,(H2,70,71,72)/t46-/m1/s1
AuxInfo1/1/N:46,47,45,48,1,2,3,50,11,12,4,5,14,15,8,9,6,7,13,10,36,37,49,38,39,51,40,41,42,43,52,53,17,16,18,19,54,55,34,20,44,21,32,27,25,56,23,24,28,29,26,30,22,33,31,35,57,84,75,76,77,78,62,63,61,59,60,58,64,65,72,73,66,67,68,69,70,71,74,79,80,81,82,83/E:(1,2)(6,7)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(24,25)(27,28)(29,30)(60,61,62)(70,71,72)(73,74)(75,76)(77,78)/F:46,47,45,48,1,2,3,50,11,12,4,5,14,15,8,9,6,7,13,10,36,37,49,38,39,51,40,41,42,43,52,53,17,16,18,19,54,55,34,20,44,21,32,27,25,56,23,24,28,29,26,30,22,33,31,35,57,84,75,76,77,78,62,63,61,59,60,58,64,72,73,65,66,67,68,69,70,71,74,79,80,81,82,83/E:(1,2)(6,7)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(24,25)(27,28)(29,30)(60,61,62)(70,71)(73,74)(75,76)(77,78)/CRV:82.6,83.6,84.6/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOFFFFPSSSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d6;s7;;s2;d3;d10;d4;s5;;;;;s4d5;d16s17;s21;s6d7;s16d18;s8d9;s10;d17s18;d11s12;s13d19;s19d26;s22;s14d15;s20d22;d31;;;;s36;s37;;;s40;s41;s35s36s37;s34;;;;;;s49;s50;s50;;s46s47;s49s54;;s33s34s55;s23s40s41;s24s42s43;s38s39s51;s26s56;s25;d35;;;;;;;;;;s35s52;s27;s57;s57;s57;s53d65s72s73;s28s54;s31s48d66d67;s30s57d68d69;s29s63d70d71;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s56;s62;s63;s72;s73;/rC:3.5052,2.4033,0;2.5052,2.4004,0;4.0077,3.2679,0;1.2354,20.3385,0;.8801,22.0367,0;-1.469,12.3848,0;-2.9677,13.259,0;-1.9754,11.5165,0;-3.4741,12.3906,0;-1.3698,7.395,0;2.0026,3.2709,0;3.5051,4.1384,0;-1.8698,8.2611,0;2.2193,20.5443,0;1.864,22.2425,0;-.4422,17.5847,0;1.063,18.4478,0;1.0579,16.7128,0;-3.375,7.3979,0;.5708,21.0857,0;.0578,18.4507,0;-.8149,19.9676,0;-1.9677,13.2516,0;.0527,16.7157,0;-2.9805,11.515,0;-1.875,6.5259,0;1.5681,17.5788,0;2.5,4.1444,0;-2.8698,8.2669,0;-2.8801,6.523,0;-1.8106,20.0751,0;2.5386,21.4974,0;-.408,20.881,0;-2.0185,21.0548,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.9624,14.9823,0;-.4639,14.1083,0;-1.4561,15.8505,0;.0425,14.9765,0;;-2.9315,21.4628,0;-.8479,24.2887,0;-1.9508,23.4035,0;-3.1513,18.5909,0;0,4.0104,0;3.3926,-2.7023,0;0,3.0104,0;2.7506,-1.9356,0;4.0347,-3.469,0;1,5.0104,0;-.9568,23.2946,0;0,5.0104,0;-3.8852,4.7939,0;-1.1473,21.555,0;-1.4639,14.1155,0;-.4511,15.8519,0;0,2.0104,0;-1,5.0104,0;-3.8622,10.0034,0;.7807,-2.281,0;5.4434,-3.5936,0;-3.223,20.0033,0;-1.7389,18.6627,0;-2.5181,5.1559,0;-4.2472,6.161,0;-4.2342,8.639,0;-2.4978,9.6313,0;3.9101,-4.8777,0;5.3188,-5.0023,0;2.1086,-1.169,0;2.5681,17.5758,0;-4.3878,3.9293,0;-4.7498,5.2964,0;-3.0207,4.2913,0;4.6767,-4.2356,0;2,5.0104,0;-2.481,19.333,0;-3.3827,5.6584,0;-3.366,9.1351,0;3.5174,21.7021,0;3.7552,1.9703,0;2.2558,1.967,0;4.5077,3.2672,0;1.0786,19.8637,0;.5462,22.4089,0;-.969,12.3834,0;-3.2151,13.6934,0;-1.726,11.0832,0;-3.9741,12.3943,0;-.8698,7.3942,0;1.5026,3.2695,0;3.7564,4.5707,0;-1.6185,8.6933,0;2.5515,20.1707,0;2.0187,22.718,0;-.9422,17.5862,0;1.313,18.8808,0;1.3053,16.2783,0;-3.875,7.4008,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.3463,14.6619,0;-2.3443,15.305,0;.005,13.9348,0;-.5538,13.6164,0;-1.9255,16.0227,0;-1.369,16.3429,0;.4281,15.2947,0;.4235,14.6527,0;-.321,-.3833,0;-2.7274,21.9193,0;-3.1355,21.0064,0;-3.3879,21.6669,0;-.3509,24.2342,0;-1.345,24.3431,0;-.7935,24.7857,0;-1.8964,23.9005,0;-2.0053,22.9064,0;-2.4479,23.4579,0;-3.5223,18.9261,0;-2.7802,18.2558,0;-3.4864,18.2199,0;-.5,4.0104,0;.5,4.0104,0;3.776,-2.3813,0;3.0093,-3.0233,0;.5,3.0104,0;-.5,3.0104,0;2.3673,-2.2567,0;3.1339,-1.6146,0;4.418,-3.1479,0;3.6514,-3.79,0;1,5.5104,0;1,4.5104,0;-.4598,23.2402,0;0,5.5104,0;-1.25,4.5774,0;-4.3622,10.0056,0;3.9964,-5.3702,0;5.8113,-4.916,0;
DuplicatesDB16285_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16285_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16285_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16285_p0.sdf