CompChem-Database: details for selected entry

CHEMBL101641_p0 (1750)

FormulaC16H23ClN2O2
MW310.82
InChIKeyPYDNWNYZFWADJB-GPQMBLKYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms44
Number_Heavy_Atoms21
Number_Rings2
Number_Bonds45
Rotat_Bonds6
Unbranched_Chain3
Chiral_Centers2
ONatoms4
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP2.96
logP3.4502
PSA41.57
MR88.8537
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-84.82412
PM7_Total_Energy_ev-3506.17816
PM7_Electronic_Energy_ev-26079.73172
PM7_Dipole_Debye4.64221
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.829
PM7_LUMO_Energy_ev-0.211
PM7_COSMO_Area_square_ang344.28
PM7_COSMO_Volue_cubic_ang383.43
PM7_Electron_Affinity_ev0.211
PM7_Ionization_Energy_ev8.829
PM7_Energy_Gap_ev8.618
PM7_Global_Hardness_ev4.309
PM7_Global_Softness_ev0.23207240659085634
PM7_Chemical_Potential_ev-4.52
PM7_Electronigativity_ev4.52
PM7_Back_Donation_Energy_ev-1.07725
PM7_Electrophilicity_ev2.3706660478069157
OPENEYE_Name[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-3-piperidyl]methyl ~{N}-ethylcarbamate
SMILESc1cc(ccc1C2CCN(CC2COC(=O)NCC)C)Cl
Canonical_SMILESCCNC(=O)OC[C@H]1CN(C)CC[C@@H]1c1ccc(cc1)Cl
InChI1/C16H23ClN2O2/c1-3-18-16(20)21-11-13-10-19(2)9-8-15(13)12-4-6-14(17)7-5-12/h4-7,13,15H,3,8-11H2,1-2H3,(H,18,20)/f/h18H
InChI_3D1S/C16H23ClN2O2/c1-3-18-16(20)21-11-13-10-19(2)9-8-15(13)12-4-6-14(17)7-5-12/h4-7,13,15H,3,8-11H2,1-2H3,(H,18,20)/t13-,15-/m1/s1
AuxInfo1/1/N:13,14,16,1,2,3,4,8,9,10,15,5,12,6,11,7,21,18,17,19,20/E:(4,5)(6,7)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s8;s10s11;;;s12;s13;s9s10s14;s7s16;d7;s7s15;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;/rC:-.7779,-2.2801,0;-2.1081,-1.1661,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;-2.4144,-2.883,0;3.9191,1.9118,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;5.5899,3.9632,0;0,3.0104,0;2.5912,.7997,0;5.247,3.0238,0;0,2.0104,0;4.9041,2.0845,0;3.2771,2.6784,0;3.5762,.9724,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;1.0376,.0273,0;5.1203,4.1347,0;5.7614,4.4329,0;6.0596,3.7917,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.5049,1.2922,0;2.6776,.3072,0;5.7167,2.8524,0;4.7773,3.1953,0;5.2251,1.7011,0;
DuplicatesCHEMBL101641_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101641_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101641_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101641_p0.sdf