CompChem-Database: details for selected entry

CHEMBL100463_s0_p0 (484)

FormulaC21H24ClNO
MW341.88
InChIKeyJSDXTXZRFYDVPE-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms48
Number_Heavy_Atoms24
Number_Rings4
Number_Bonds51
Rotat_Bonds3
Unbranched_Chain1
Chiral_Centers3
ONatoms2
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors1
Lipinski_HB_Donors1
Lipinski_HB_Acceptors2
Lipinski_Violations0
XLogP30
XLogP4.65
logP4.7079
PSA23.47
MR104.009
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol59.47708
PM7_Total_Energy_ev-3648.48595
PM7_Electronic_Energy_ev-30691.30938
PM7_Dipole_Debye2.52858
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.406
PM7_LUMO_Energy_ev-0.329
PM7_COSMO_Area_square_ang345.18
PM7_COSMO_Volue_cubic_ang419.31
PM7_Electron_Affinity_ev0.329
PM7_Ionization_Energy_ev8.406
PM7_Energy_Gap_ev8.077
PM7_Global_Hardness_ev4.0385
PM7_Global_Softness_ev0.2476166893648632
PM7_Chemical_Potential_ev-4.3675
PM7_Electronigativity_ev4.3675
PM7_Back_Donation_Energy_ev-1.009625
PM7_Electrophilicity_ev2.361651139036771
OPENEYE_Name(1~{R},9~{S},10~{R},13~{S})-10-benzyl-3-chloro-1,13-dimethyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol
SMILESc1ccc(cc1)CN2CCC3(c4c(ccc(c4Cl)O)CC2C3C)C
Canonical_SMILESC[C@@H]1[C@@H]2Cc3c([C@]1(C)CCN2Cc1ccccc1)c(Cl)c(cc3)O
InChI1/C21H24ClNO/c1-14-17-12-16-8-9-18(24)20(22)19(16)21(14,2)10-11-23(17)13-15-6-4-3-5-7-15/h3-9,14,17,24H,10-13H2,1-2H3
InChI_3D1S/C21H24ClNO/c1-14-17-12-16-8-9-18(24)20(22)19(16)21(14,2)10-11-23(17)13-15-6-4-3-5-7-15/h3-9,14,17,24H,10-13H2,1-2H3/t14-,17+,21-/m1/s1
AuxInfo1/0/N:19,20,1,2,3,5,6,4,7,14,15,13,21,16,10,8,17,11,9,12,18,24,22,23/E:(4,5)(6,7)/rA:48cCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d8;d5s6;s7;s9d11;s8;;s14;;s13s16;s9s14s16;s16;s18;s10;s15s17s21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s23;/rC:6.4676,5.877,0;6.967,5.0106,0;5.4676,5.8836,0;.514,.889,0;6.4612,4.1419,0;4.9618,5.015,0;;1.536,.8911,0;2.0517,.0022,0;5.456,4.1397,0;.5157,-.889,0;1.5455,-.8888,0;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.5672,.8861,0;3.0619,1.7728,0;3.0724,.0093,0;4.9083,2.0103,0;3.0698,-1.7407,0;4.9529,3.2755,0;4.0723,1.7632,0;.0167,-1.7556,0;2.0486,-1.753,0;6.7192,6.3091,0;7.467,5.0095,0;5.2199,6.3179,0;.2637,1.3218,0;6.7109,3.7087,0;4.4619,5.0183,0;-.5,-.0004,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.9517,.5665,0;3.0643,2.2728,0;4.5871,2.3935,0;5.2295,1.6271,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;5.385,3.0239,0;4.5208,3.5271,0;.2672,-2.1883,0;
DuplicatesCHEMBL100463_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100463_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100463_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100463_s0_p0.sdf