CompChem-Database: details for selected entry

CHEMBL100349 (374)

FormulaC21H25NO2
MW323.43
InChIKeyJUQQBSODJNVOJH-MPIMZMORNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms49
Number_Heavy_Atoms24
Number_Rings2
Number_Bonds50
Rotat_Bonds11
Unbranched_Chain8
Chiral_Centers0
ONatoms3
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP4.78
logP5.3286
PSA50.19
MR99.0428
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-55.22623
PM7_Total_Energy_ev-3693.91701
PM7_Electronic_Energy_ev-28040.09519
PM7_Dipole_Debye2.04854
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.362
PM7_LUMO_Energy_ev-0.252
PM7_COSMO_Area_square_ang380.81
PM7_COSMO_Volue_cubic_ang430.92
PM7_Electron_Affinity_ev0.252
PM7_Ionization_Energy_ev9.362
PM7_Energy_Gap_ev9.11
PM7_Global_Hardness_ev4.555
PM7_Global_Softness_ev0.21953896816684962
PM7_Chemical_Potential_ev-4.807
PM7_Electronigativity_ev4.807
PM7_Back_Donation_Energy_ev-1.13875
PM7_Electrophilicity_ev2.536470801317234
OPENEYE_Name(~{Z})-10-phenyl-10-(3-pyridyl)dec-9-enoic acid
SMILESc1ccc(cc1)C(=CCCCCCCCC(=O)O)c2cccnc2
Canonical_SMILESOC(=O)CCCCCCC/C=C(c1cccnc1)/c1ccccc1
InChI1/C21H25NO2/c23-21(24)15-9-4-2-1-3-8-14-20(18-11-6-5-7-12-18)19-13-10-16-22-17-19/h5-7,10-14,16-17H,1-4,8-9,15H2,(H,23,24)/f/h23H
InChI_3D1S/C21H25NO2/c23-21(24)15-9-4-2-1-3-8-14-20(18-11-6-5-7-12-18)19-13-10-16-22-17-19/h5-7,10-14,16-17H,1-4,8-9,15H2,(H,23,24)/b20-14-
AuxInfo1/1/N:19,21,17,20,1,2,3,15,18,4,5,6,7,12,16,8,9,10,11,13,14,22,23,24/E:(6,7)(11,12)(23,24)/F:19,21,17,20,1,2,3,15,18,4,5,6,7,12,16,8,9,10,11,13,14,22,24,23/E:(6,7)(11,12)/rA:49nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;;s10s11w12;;s12;s14;s15;s16;s17;s18;s19s20;d8s9;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:2.3774,-3.3901,0;1.5106,-2.8913,0;3.2456,-2.8939,0;-.8675,.4975,0;1.5121,-1.8861,0;3.2471,-1.8887,0;;-.8675,1.5027,0;.8675,1.5027,0;2.3803,-1.3797,0;.8675,.4975,0;3.2485,.119,0;2.3818,-.3797,0;3.2601,8.119,0;3.25,1.119,0;3.2587,7.119,0;3.2514,2.119,0;3.2572,6.119,0;3.2529,3.119,0;3.2558,5.119,0;3.2543,4.119,0;0,2.0104,0;4.1269,8.6178,0;2.3948,8.6203,0;2.3767,-3.8901,0;1.0776,-3.1413,0;3.6779,-3.1451,0;-1.3001,.2469,0;1.0787,-1.6368,0;3.6812,-1.6406,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6812,-.1316,0;2.75,1.1198,0;3.75,1.1183,0;3.7587,7.1183,0;2.7587,7.1198,0;2.7514,2.1198,0;3.7514,2.1183,0;3.7572,6.1183,0;2.7572,6.1198,0;2.7529,3.1198,0;3.7529,3.1183,0;3.7558,5.1183,0;2.7558,5.1198,0;2.7543,4.1198,0;3.7543,4.1183,0;2.3956,9.1203,0;
DuplicatesCHEMBL100349;CHEMBL101813
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100349.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100349.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100349.sdf