CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102626_p0 (2767)

Formula C₁₃H₁₆ClNO₂

MW 253.73

InChIKey VZRKPBMFNYPIGP-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

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 -0.7

logP 2.3978

PSA 40.54

MR 71.7288

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.3048

PM7_Total_Energy_ev -2856.82545

PM7_Electronic_Energy_ev -18869.80265

PM7_Dipole_Debye 3.3075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev -0.285

PM7_COSMO_Area_square_ang 267.7

PM7_COSMO_Volue_cubic_ang 300.91

PM7_Electron_Affinity_ev 0.285

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 8.817

PM7_Global_Hardness_ev 4.4085

PM7_Global_Softness_ev 0.22683452421458547

PM7_Chemical_Potential_ev -4.6935

PM7_Electronigativity_ev 4.6935

PM7_Back_Donation_Energy_ev -1.102125

PM7_Electrophilicity_ev 2.4984623171146647

OPENEYE_Name (1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-piperidine-3-carboxylic acid

SMILES c1cc(ccc1C2CCN(CC2C(=O)O)C)Cl

Canonical_SMILES CN1CC[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/h16H

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)/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:13,1,2,3,4,8,9,10,5,6,11,12,7,17,14,16,15/E:(2,3)(4,5)/rA:33cCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHH/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;s16;/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;0,3.0104,0;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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.4266,1.8254,0;

Duplicates CHEMBL102626_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102626_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102626_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102626_p0.sdf

Formula	C₁₃H₁₆ClNO₂
MW	253.73
InChIKey	VZRKPBMFNYPIGP-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
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	-0.7
logP	2.3978
PSA	40.54
MR	71.7288
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.3048
PM7_Total_Energy_ev	-2856.82545
PM7_Electronic_Energy_ev	-18869.80265
PM7_Dipole_Debye	3.3075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	-0.285
PM7_COSMO_Area_square_ang	267.7
PM7_COSMO_Volue_cubic_ang	300.91
PM7_Electron_Affinity_ev	0.285
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	8.817
PM7_Global_Hardness_ev	4.4085
PM7_Global_Softness_ev	0.22683452421458547
PM7_Chemical_Potential_ev	-4.6935
PM7_Electronigativity_ev	4.6935
PM7_Back_Donation_Energy_ev	-1.102125
PM7_Electrophilicity_ev	2.4984623171146647
OPENEYE_Name	(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-piperidine-3-carboxylic acid
SMILES	c1cc(ccc1C2CCN(CC2C(=O)O)C)Cl
Canonical_SMILES	CN1CC[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/h16H
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)/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:13,1,2,3,4,8,9,10,5,6,11,12,7,17,14,16,15/E:(2,3)(4,5)/rA:33cCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHH/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;s16;/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;0,3.0104,0;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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.4266,1.8254,0;
Duplicates	CHEMBL102626_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102626_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102626_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102626_p0.sdf