CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197884_p0 (2540788)

Formula C₁₆H₂₂ClNO₂

MW 295.81

InChIKey WKOAIEYYEDSORG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 2.9305

PSA 40.54

MR 85.6228

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.81449

PM7_Total_Energy_ev -3306.30252

PM7_Electronic_Energy_ev -23695.19312

PM7_Dipole_Debye 2.91138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.863

PM7_LUMO_Energy_ev -0.515

PM7_COSMO_Area_square_ang 327.52

PM7_COSMO_Volue_cubic_ang 366.67

PM7_Electron_Affinity_ev 0.515

PM7_Ionization_Energy_ev 8.863

PM7_Energy_Gap_ev 8.348

PM7_Global_Hardness_ev 4.174

PM7_Global_Softness_ev 0.23957834211787254

PM7_Chemical_Potential_ev -4.689

PM7_Electronigativity_ev 4.689

PM7_Back_Donation_Energy_ev -1.0435

PM7_Electrophilicity_ev 2.6337710828941066

OPENEYE_Name 5-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]pentan-2-one

SMILES c1cc(ccc1C2(CCN(CC2)CCCC(=O)C)O)Cl

Canonical_SMILES CC(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl

InChI 1/C16H22ClNO2/c1-13(19)3-2-10-18-11-8-16(20,9-12-18)14-4-6-15(17)7-5-14/h4-7,20H,2-3,8-12H2,1H3

InChI_3D 1S/C16H22ClNO2/c1-13(19)3-2-10-18-11-8-16(20,9-12-18)14-4-6-15(17)7-5-14/h4-7,20H,2-3,8-12H2,1H3

AuxInfo 1/0/N:13,15,14,1,2,3,4,8,9,16,10,11,7,5,6,12,20,17,18,19/E:(4,5)(6,7)(8,9)(11,12)/rA:42nCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;s5s8s9;s7;s7;s14;s15;s10s11s16;d7;s12;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;2.4144,-2.883,0;0,6.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.866,6.5104,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;.866,6.5104,0;-1.1236,-1.3417,0;3.0564,-3.6496,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.616,6.9434,0;-1.116,6.0774,0;-1.299,6.7604,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1.6161,-1.2553,0;

Duplicates CHEMBL5197884_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197884_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197884_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197884_p0.sdf

Formula	C₁₆H₂₂ClNO₂
MW	295.81
InChIKey	WKOAIEYYEDSORG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	2.9305
PSA	40.54
MR	85.6228
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.81449
PM7_Total_Energy_ev	-3306.30252
PM7_Electronic_Energy_ev	-23695.19312
PM7_Dipole_Debye	2.91138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.863
PM7_LUMO_Energy_ev	-0.515
PM7_COSMO_Area_square_ang	327.52
PM7_COSMO_Volue_cubic_ang	366.67
PM7_Electron_Affinity_ev	0.515
PM7_Ionization_Energy_ev	8.863
PM7_Energy_Gap_ev	8.348
PM7_Global_Hardness_ev	4.174
PM7_Global_Softness_ev	0.23957834211787254
PM7_Chemical_Potential_ev	-4.689
PM7_Electronigativity_ev	4.689
PM7_Back_Donation_Energy_ev	-1.0435
PM7_Electrophilicity_ev	2.6337710828941066
OPENEYE_Name	5-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]pentan-2-one
SMILES	c1cc(ccc1C2(CCN(CC2)CCCC(=O)C)O)Cl
Canonical_SMILES	CC(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl
InChI	1/C16H22ClNO2/c1-13(19)3-2-10-18-11-8-16(20,9-12-18)14-4-6-15(17)7-5-14/h4-7,20H,2-3,8-12H2,1H3
InChI_3D	1S/C16H22ClNO2/c1-13(19)3-2-10-18-11-8-16(20,9-12-18)14-4-6-15(17)7-5-14/h4-7,20H,2-3,8-12H2,1H3
AuxInfo	1/0/N:13,15,14,1,2,3,4,8,9,16,10,11,7,5,6,12,20,17,18,19/E:(4,5)(6,7)(8,9)(11,12)/rA:42nCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;s5s8s9;s7;s7;s14;s15;s10s11s16;d7;s12;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;2.4144,-2.883,0;0,6.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.866,6.5104,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;.866,6.5104,0;-1.1236,-1.3417,0;3.0564,-3.6496,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.616,6.9434,0;-1.116,6.0774,0;-1.299,6.7604,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1.6161,-1.2553,0;
Duplicates	CHEMBL5197884_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197884_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197884_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197884_p0.sdf