CompChem-Database: details for selected entry

CHEMBL100370_p7 (394)

FormulaC16H24ClN3O
MW309.84
InChIKeyAIOHJGSPWFLIAI-JWAMTAFQNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms45
Number_Heavy_Atoms21
Number_Rings2
Number_Bonds46
Rotat_Bonds7
Unbranched_Chain4
Chiral_Centers1
ONatoms4
HB_Donor2
HB_Acceptor1
OpenEye_HB_Donors5
OpenEye_HB_Acceptors1
Lipinski_HB_Donors2
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP1.7
logP0.1304
PSA64.56
MR92.1285
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol339.52196
PM7_Total_Energy_ev-3393.94827
PM7_Electronic_Energy_ev-27282.73156
PM7_Dipole_Debye24.50768
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-14.801
PM7_LUMO_Energy_ev-7.307
PM7_COSMO_Area_square_ang315.47
PM7_COSMO_Volue_cubic_ang391.03
PM7_Electron_Affinity_ev7.307
PM7_Ionization_Energy_ev14.801
PM7_Energy_Gap_ev7.494
PM7_Global_Hardness_ev3.747
PM7_Global_Softness_ev0.26688017080330934
PM7_Chemical_Potential_ev-11.054
PM7_Electronigativity_ev11.054
PM7_Back_Donation_Energy_ev-0.93675
PM7_Electrophilicity_ev16.30516626634641
OPENEYE_Name[(3~{S})-3-azaniumyl-4-(3,6-dihydro-2~{H}-pyridin-1-yl)-4-oxo-butyl]-[(4-chlorophenyl)methyl]ammonium
SMILESc1cc(ccc1C[NH2+]CCC(C(=O)N2CC=CCC2)[NH3+])Cl
Canonical_SMILESClc1ccc(cc1)C[NH2+]CC[C@@H](C(=O)N1CCC=CC1)[NH3+]
InChI1/C16H22ClN3O/c17-14-6-4-13(5-7-14)12-19-9-8-15(18)16(21)20-10-2-1-3-11-20/h1-2,4-7,15,19H,3,8-12,18H2/p+2/fC16H24ClN3O/h18-19H/q+2
InChI_3D1S/C16H22ClN3O/c17-14-6-4-13(5-7-14)12-19-9-8-15(18)16(21)20-10-2-1-3-11-20/h1-2,4-7,15,19H,3,8-12,18H2/p+2/t15-/m0/s1
AuxInfo1/1/N:7,8,10,1,2,3,4,14,15,11,12,13,5,6,16,9,21,18,19,17,20/E:(4,5)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCNN+N+OClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7;s8;s10;s5;;s14;s9s14;s9s11s12;s16;s13s15;d9;s6;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s19;s18;s19;/rC:2.634,7.8376,0;1.1314,8.7051,0;3.1366,8.7082,0;1.634,9.5757,0;1.634,7.8405,0;2.6392,9.5816,0;;-.8675,.4975,0;0,3.0104,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.134,6.9745,0;-.366,4.3764,0;.134,5.2425,0;-.866,3.5104,0;0,2.0104,0;-1.7321,4.0104,0;.634,6.1085,0;.866,3.5104,0;3.1392,10.4476,0;2.8834,7.4043,0;.6314,8.7044,0;3.6366,8.7067,0;1.3828,10.0079,0;0,-.5,0;-1.3001,.2469,0;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;.701,7.2245,0;1.567,6.7245,0;-.799,4.6264,0;.067,4.1264,0;.567,4.9925,0;-.299,5.4925,0;-1.116,3.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;.201,6.3585,0;-2.1651,4.2604,0;1.067,5.8585,0;
DuplicatesCHEMBL100370_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100370_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100370_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100370_p7.sdf