CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102626_p7 (2768)

Formula C₁₃H₁₆ClNO₂

MW 253.73

InChIKey VZRKPBMFNYPIGP-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

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 0.01

logP 2.612

PSA 41.74

MR 72.6915

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.45131

PM7_Total_Energy_ev -2854.84282

PM7_Electronic_Energy_ev -18917.08894

PM7_Dipole_Debye 18.28538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.257

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 269.17

PM7_COSMO_Volue_cubic_ang 300.85

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 8.257

PM7_Energy_Gap_ev 7.387

PM7_Global_Hardness_ev 3.6935

PM7_Global_Softness_ev 0.27074590496818735

PM7_Chemical_Potential_ev -4.5635

PM7_Electronigativity_ev 4.5635

PM7_Back_Donation_Energy_ev -0.923375

PM7_Electrophilicity_ev 2.8192137877352104

OPENEYE_Name (1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-piperidin-1-ium-3-carboxylate

SMILES c1cc(ccc1C2CC[NH+](CC2C(=O)[O-])C)Cl

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

InChI 1/C13H16ClNO2/c1-15-7-6-11(12(8-15)13(16)17)9-2-4-10(14)5-3-9/h2-5,11-12H,6-8H2,1H3,(H,16,17)/f/h15H

InChI_3D 1S/C13H16ClNO2/c1-15-7-6-11(12(8-15)13(16)17)9-2-4-10(14)5-3-9/h2-5,11-12H,6-8H2,1H3,(H,16,17)/p+1/t11-,12+/m1/s1

AuxInfo 1/1/N:13,1,2,3,4,8,9,10,5,6,11,12,7,17,14,15,16/E:(2,3)(4,5)(16,17)/F:m/E:m/rA:33cCCCCCCCCCCCCCN+OO-ClHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s8;s7s10s11;;s9s10s13;d7;s7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;/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;2.5912,.7997,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;-1.1275,3.3488,0;0,2.0104,0;3.2333,.0331,0;2.9341,1.7391,0;-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;.3221,2.3928,0;

Duplicates CHEMBL102626_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102626_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102626_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102626_p7.sdf

Formula	C₁₃H₁₆ClNO₂
MW	253.73
InChIKey	VZRKPBMFNYPIGP-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
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	0.01
logP	2.612
PSA	41.74
MR	72.6915
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.45131
PM7_Total_Energy_ev	-2854.84282
PM7_Electronic_Energy_ev	-18917.08894
PM7_Dipole_Debye	18.28538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.257
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	269.17
PM7_COSMO_Volue_cubic_ang	300.85
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	8.257
PM7_Energy_Gap_ev	7.387
PM7_Global_Hardness_ev	3.6935
PM7_Global_Softness_ev	0.27074590496818735
PM7_Chemical_Potential_ev	-4.5635
PM7_Electronigativity_ev	4.5635
PM7_Back_Donation_Energy_ev	-0.923375
PM7_Electrophilicity_ev	2.8192137877352104
OPENEYE_Name	(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-piperidin-1-ium-3-carboxylate
SMILES	c1cc(ccc1C2CC[NH+](CC2C(=O)[O-])C)Cl
Canonical_SMILES	C[N@H+]1CC[C@@H]([C@H](C1)C(=O)O)c1ccc(cc1)Cl
InChI	1/C13H16ClNO2/c1-15-7-6-11(12(8-15)13(16)17)9-2-4-10(14)5-3-9/h2-5,11-12H,6-8H2,1H3,(H,16,17)/f/h15H
InChI_3D	1S/C13H16ClNO2/c1-15-7-6-11(12(8-15)13(16)17)9-2-4-10(14)5-3-9/h2-5,11-12H,6-8H2,1H3,(H,16,17)/p+1/t11-,12+/m1/s1
AuxInfo	1/1/N:13,1,2,3,4,8,9,10,5,6,11,12,7,17,14,15,16/E:(2,3)(4,5)(16,17)/F:m/E:m/rA:33cCCCCCCCCCCCCCN+OO-ClHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s8;s7s10s11;;s9s10s13;d7;s7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;/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;2.5912,.7997,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;-1.1275,3.3488,0;0,2.0104,0;3.2333,.0331,0;2.9341,1.7391,0;-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;.3221,2.3928,0;
Duplicates	CHEMBL102626_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102626_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102626_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102626_p7.sdf