CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103865_p7 (3981)

Formula C₁₄H₁₈ClNO₂

MW 267.75

InChIKey QEBZNCBTDUQTGK-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.0021

PSA 41.74

MR 77.4985

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.56716

PM7_Total_Energy_ev -3004.74423

PM7_Electronic_Energy_ev -20685.89192

PM7_Dipole_Debye 19.06601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.678

PM7_LUMO_Energy_ev -1.009

PM7_COSMO_Area_square_ang 285.91

PM7_COSMO_Volue_cubic_ang 325.77

PM7_Electron_Affinity_ev 1.009

PM7_Ionization_Energy_ev 7.678

PM7_Energy_Gap_ev 6.669

PM7_Global_Hardness_ev 3.3345

PM7_Global_Softness_ev 0.299895036737142

PM7_Chemical_Potential_ev -4.3435

PM7_Electronigativity_ev 4.3435

PM7_Back_Donation_Energy_ev -0.833625

PM7_Electrophilicity_ev 2.828908719448193

OPENEYE_Name 2-[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-piperidin-1-ium-3-yl]acetate

SMILES c1cc(ccc1C2CC[NH+](CC2CC(=O)[O-])C)Cl

Canonical_SMILES C[N@H+]1CC[C@@H]([C@H](C1)CC(=O)O)c1ccc(cc1)Cl

InChI 1/C14H18ClNO2/c1-16-7-6-13(11(9-16)8-14(17)18)10-2-4-12(15)5-3-10/h2-5,11,13H,6-9H2,1H3,(H,17,18)/f/h16H

InChI_3D 1S/C14H18ClNO2/c1-16-7-6-13(11(9-16)8-14(17)18)10-2-4-12(15)5-3-10/h2-5,11,13H,6-9H2,1H3,(H,17,18)/p+1/t11-,13+/m0/s1

AuxInfo 1/1/N:13,1,2,3,4,8,9,14,10,5,12,6,11,7,18,15,16,17/E:(2,3)(4,5)(17,18)/F:m/E:m/rA:36cCCCCCCCCCCCCCCN+OO-ClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s8;s10s11;;s7s12;s9s10s13;d7;s7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s15;/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;3.5762,.9724,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;-1.1275,3.3488,0;2.5912,.7997,0;0,2.0104,0;4.2182,.2057,0;3.9191,1.9118,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.6776,.3072,0;2.5049,1.2922,0;.3221,2.3928,0;

Duplicates CHEMBL103865_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103865_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103865_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103865_p7.sdf

Formula	C₁₄H₁₈ClNO₂
MW	267.75
InChIKey	QEBZNCBTDUQTGK-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.0021
PSA	41.74
MR	77.4985
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.56716
PM7_Total_Energy_ev	-3004.74423
PM7_Electronic_Energy_ev	-20685.89192
PM7_Dipole_Debye	19.06601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.678
PM7_LUMO_Energy_ev	-1.009
PM7_COSMO_Area_square_ang	285.91
PM7_COSMO_Volue_cubic_ang	325.77
PM7_Electron_Affinity_ev	1.009
PM7_Ionization_Energy_ev	7.678
PM7_Energy_Gap_ev	6.669
PM7_Global_Hardness_ev	3.3345
PM7_Global_Softness_ev	0.299895036737142
PM7_Chemical_Potential_ev	-4.3435
PM7_Electronigativity_ev	4.3435
PM7_Back_Donation_Energy_ev	-0.833625
PM7_Electrophilicity_ev	2.828908719448193
OPENEYE_Name	2-[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-piperidin-1-ium-3-yl]acetate
SMILES	c1cc(ccc1C2CC[NH+](CC2CC(=O)[O-])C)Cl
Canonical_SMILES	C[N@H+]1CC[C@@H]([C@H](C1)CC(=O)O)c1ccc(cc1)Cl
InChI	1/C14H18ClNO2/c1-16-7-6-13(11(9-16)8-14(17)18)10-2-4-12(15)5-3-10/h2-5,11,13H,6-9H2,1H3,(H,17,18)/f/h16H
InChI_3D	1S/C14H18ClNO2/c1-16-7-6-13(11(9-16)8-14(17)18)10-2-4-12(15)5-3-10/h2-5,11,13H,6-9H2,1H3,(H,17,18)/p+1/t11-,13+/m0/s1
AuxInfo	1/1/N:13,1,2,3,4,8,9,14,10,5,12,6,11,7,18,15,16,17/E:(2,3)(4,5)(17,18)/F:m/E:m/rA:36cCCCCCCCCCCCCCCN+OO-ClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s8;s10s11;;s7s12;s9s10s13;d7;s7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s15;/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;3.5762,.9724,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;-1.1275,3.3488,0;2.5912,.7997,0;0,2.0104,0;4.2182,.2057,0;3.9191,1.9118,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.6776,.3072,0;2.5049,1.2922,0;.3221,2.3928,0;
Duplicates	CHEMBL103865_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103865_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103865_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103865_p7.sdf