CompChem-Database: details for selected entry

CHEMBL100091 (93)

FormulaC25H28ClNO5
MW457.95
InChIKeyVRMZXIXZKLVSAK-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms60
Number_Heavy_Atoms32
Number_Rings3
Number_Bonds62
Rotat_Bonds12
Unbranched_Chain8
Chiral_Centers0
ONatoms6
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations1
XLogP30
XLogP5.6
logP5.2026
PSA66.76
MR125.562
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-165.71079
PM7_Total_Energy_ev-5377.72759
PM7_Electronic_Energy_ev-49702.04159
PM7_Dipole_Debye3.45304
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.59
PM7_LUMO_Energy_ev-1.094
PM7_COSMO_Area_square_ang433.11
PM7_COSMO_Volue_cubic_ang564.66
PM7_Electron_Affinity_ev1.094
PM7_Ionization_Energy_ev8.59
PM7_Energy_Gap_ev7.496
PM7_Global_Hardness_ev3.748
PM7_Global_Softness_ev0.26680896478121663
PM7_Chemical_Potential_ev-4.842
PM7_Electronigativity_ev4.842
PM7_Back_Donation_Energy_ev-0.937
PM7_Electrophilicity_ev3.1276632870864463
OPENEYE_Name2-butoxyethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetate
SMILESc1cc(ccc1C(=O)n2c3ccc(cc3c(c2C)CC(=O)OCCOCCCC)OC)Cl
Canonical_SMILESCCCCOCCOC(=O)Cc1c(C)n(c2c1cc(OC)cc2)C(=O)c1ccc(cc1)Cl
InChI1/C25H28ClNO5/c1-4-5-12-31-13-14-32-24(28)16-21-17(2)27(23-11-10-20(30-3)15-22(21)23)25(29)18-6-8-19(26)9-7-18/h6-11,15H,4-5,12-14,16H2,1-3H3
InChI_3D1S/C25H28ClNO5/c1-4-5-12-31-13-14-32-24(28)16-21-17(2)27(23-11-10-20(30-3)15-22(21)23)25(29)18-6-8-19(26)9-7-18/h6-11,15H,4-5,12-14,16H2,1-3H3
AuxInfo1/0/N:18,17,19,21,22,1,2,5,6,4,3,23,25,24,7,20,14,9,13,12,10,8,11,16,15,32,26,28,27,29,31,30/E:(6,7)(8,9)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s8;s3d8;s4d7;s5d6;d10;s9;;s14;;;s10s16;s18;s21;s22;;s24;s11s14s15;d15;d16;s12s19;s16s24;s23s25;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;/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;8.974,2.7792,0;-.8639,-1.5013,0;3.0028,-1.2636,0;8.3049,2.0361,0;7.6357,1.293,0;6.9665,.5498,0;4.959,-1.6795,0;5.6282,-.9364,0;2.6938,1.3169,0;4.2127,3.1892,0;2.6426,-2.9578,0;-.8653,-.5013,0;4.2899,-2.4226,0;6.2974,-.1933,0;.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;9.3456,2.4446,0;8.6025,3.1138,0;9.3086,3.1507,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;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;4.5875,-1.3449,0;5.3306,-2.0141,0;5.9998,-1.271,0;5.2567,-.6018,0;
DuplicatesCHEMBL100091
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100091.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100091.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100091.sdf