CompChem-Database: details for selected entry

CHEMBL100331 (353)

FormulaC27H33ClN2O3
MW469.02
InChIKeyDBWILLAXKDUAPA-PKRZOPRNNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms66
Number_Heavy_Atoms33
Number_Rings3
Number_Bonds68
Rotat_Bonds13
Unbranched_Chain9
Chiral_Centers0
ONatoms5
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors5
Lipinski_Violations1
XLogP30
XLogP7.15
logP6.7103
PSA60.33
MR135.807
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-104.53097
PM7_Total_Energy_ev-5287.56787
PM7_Electronic_Energy_ev-48976.1793
PM7_Dipole_Debye4.52709
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.524
PM7_LUMO_Energy_ev-1.041
PM7_COSMO_Area_square_ang486.56
PM7_COSMO_Volue_cubic_ang595.69
PM7_Electron_Affinity_ev1.041
PM7_Ionization_Energy_ev8.524
PM7_Energy_Gap_ev7.483
PM7_Global_Hardness_ev3.7415
PM7_Global_Softness_ev0.26727248429774153
PM7_Chemical_Potential_ev-4.7825
PM7_Electronigativity_ev4.7825
PM7_Back_Donation_Energy_ev-0.935375
PM7_Electrophilicity_ev3.0565690565281303
OPENEYE_Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]-~{N}-octyl-acetamide
SMILESc1cc(ccc1C(=O)n2c3ccc(cc3c(c2C)CC(=O)NCCCCCCCC)OC)Cl
Canonical_SMILESCCCCCCCCNC(=O)Cc1c2cc(OC)ccc2n(c1C)C(=O)c1ccc(cc1)Cl
InChI1/C27H33ClN2O3/c1-4-5-6-7-8-9-16-29-26(31)18-23-19(2)30(25-15-14-22(33-3)17-24(23)25)27(32)20-10-12-21(28)13-11-20/h10-15,17H,4-9,16,18H2,1-3H3,(H,29,31)/f/h29H
InChI_3D1S/C27H33ClN2O3/c1-4-5-6-7-8-9-16-29-26(31)18-23-19(2)30(25-15-14-22(33-3)17-24(23)25)27(32)20-10-12-21(28)13-11-20/h10-15,17H,4-9,16,18H2,1-3H3,(H,29,31)
AuxInfo1/1/N:18,17,19,21,22,23,24,25,26,1,2,5,6,4,3,27,7,20,14,9,13,12,10,8,11,16,15,33,29,28,31,30,32/E:(10,11)(12,13)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s8;s3d8;s4d7;s5d6;d10;s9;;s14;;;s10s16;s18;s21;s22;s23;s24;s25;s26;s11s14s15;s16s27;d15;d16;s12s19;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:2.8772,4.6746,0;1.5879,3.5136,0;.868,1.5138,0;0,1.0058,0;2.2046,5.4216,0;.9152,4.2606,0;.868,-.4978,0;1.736,-.0012,0;2.5654,3.7244,0;2.6938,-.3125,0;1.736,1.0058,0;;1.2202,5.2184,0;3.2858,.5023,0;3.2346,2.9813,0;3.3117,-2.2146,0;4.2858,.5024,0;9.6432,3.5223,0;-.8639,-1.5013,0;3.0028,-1.2636,0;8.974,2.7792,0;8.3049,2.0361,0;7.6357,1.293,0;6.9665,.5498,0;6.2974,-.1933,0;5.6282,-.9364,0;4.959,-1.6795,0;2.6938,1.3169,0;4.2899,-2.4226,0;4.2127,3.1892,0;2.6426,-2.9578,0;-.8653,-.5013,0;.551,5.9615,0;3.3664,4.7778,0;1.434,3.0379,0;.868,2.0138,0;-.4337,1.2545,0;2.3605,5.8967,0;.4265,4.1552,0;.8677,-.9978,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;10.0148,3.1877,0;9.2717,3.8569,0;9.9778,3.8938,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;8.6025,3.1138,0;9.3456,2.4446,0;7.9333,2.3707,0;8.6764,1.7015,0;7.2642,1.6275,0;8.0073,.9584,0;6.595,.8844,0;7.3381,.2153,0;5.9258,.1413,0;6.6689,-.5278,0;5.2567,-.6018,0;5.9998,-1.271,0;4.5875,-1.3449,0;5.3306,-2.0141,0;4.4444,-2.8981,0;
DuplicatesCHEMBL100331
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100331.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100331.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100331.sdf