CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103865_p0 (3980)

Formula C₁₄H₁₈ClNO₂

MW 267.75

InChIKey QEBZNCBTDUQTGK-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

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 2.05

logP 2.7879

PSA 40.54

MR 76.5358

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.82834

PM7_Total_Energy_ev -3006.79989

PM7_Electronic_Energy_ev -20514.48197

PM7_Dipole_Debye 4.13269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -0.311

PM7_COSMO_Area_square_ang 288.1

PM7_COSMO_Volue_cubic_ang 323.54

PM7_Electron_Affinity_ev 0.311

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 8.571

PM7_Global_Hardness_ev 4.2855

PM7_Global_Softness_ev 0.2333450005833625

PM7_Chemical_Potential_ev -4.5965

PM7_Electronigativity_ev 4.5965

PM7_Back_Donation_Energy_ev -1.071375

PM7_Electrophilicity_ev 2.4650346809007115

OPENEYE_Name 2-[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-3-piperidyl]acetic acid

SMILES c1cc(ccc1C2CCN(CC2CC(=O)O)C)Cl

Canonical_SMILES CN1CC[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/h17H

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)/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:13,1,2,3,4,8,9,14,10,5,12,6,11,7,18,15,17,16/E:(2,3)(4,5)/rA:36cCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHH/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;s17;/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;0,3.0104,0;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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.6776,.3072,0;2.5049,1.2922,0;4.4116,1.9981,0;

Duplicates CHEMBL103865_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103865_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103865_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103865_p0.sdf

Formula	C₁₄H₁₈ClNO₂
MW	267.75
InChIKey	QEBZNCBTDUQTGK-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
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	2.05
logP	2.7879
PSA	40.54
MR	76.5358
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.82834
PM7_Total_Energy_ev	-3006.79989
PM7_Electronic_Energy_ev	-20514.48197
PM7_Dipole_Debye	4.13269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-0.311
PM7_COSMO_Area_square_ang	288.1
PM7_COSMO_Volue_cubic_ang	323.54
PM7_Electron_Affinity_ev	0.311
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	8.571
PM7_Global_Hardness_ev	4.2855
PM7_Global_Softness_ev	0.2333450005833625
PM7_Chemical_Potential_ev	-4.5965
PM7_Electronigativity_ev	4.5965
PM7_Back_Donation_Energy_ev	-1.071375
PM7_Electrophilicity_ev	2.4650346809007115
OPENEYE_Name	2-[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-3-piperidyl]acetic acid
SMILES	c1cc(ccc1C2CCN(CC2CC(=O)O)C)Cl
Canonical_SMILES	CN1CC[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/h17H
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)/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:13,1,2,3,4,8,9,14,10,5,12,6,11,7,18,15,17,16/E:(2,3)(4,5)/rA:36cCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHH/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;s17;/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;0,3.0104,0;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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.6776,.3072,0;2.5049,1.2922,0;4.4116,1.9981,0;
Duplicates	CHEMBL103865_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103865_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103865_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103865_p0.sdf