CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01221_s0_p0 (1430)

Formula C₁₃H₁₆ClNO

MW 237.73

InChIKey YQEZLKZALYSWHR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.2887

PSA 29.1

MR 66.0307

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.02316

PM7_Total_Energy_ev -2561.00226

PM7_Electronic_Energy_ev -17565.22322

PM7_Dipole_Debye 5.44588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -0.215

PM7_COSMO_Area_square_ang 243.92

PM7_COSMO_Volue_cubic_ang 285.53

PM7_Electron_Affinity_ev 0.215

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 8.816

PM7_Global_Hardness_ev 4.408

PM7_Global_Softness_ev 0.22686025408348456

PM7_Chemical_Potential_ev -4.623

PM7_Electronigativity_ev 4.623

PM7_Back_Donation_Energy_ev -1.102

PM7_Electrophilicity_ev 2.4242433076225045

OPENEYE_Name (2~{R})-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone

SMILES c1ccc(c(c1)C2(C(=O)CCCC2)NC)Cl

Canonical_SMILES CN[C@]1(CCCCC1=O)c1ccccc1Cl

InChI 1/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3

InChI_3D 1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m1/s1

AuxInfo 1/0/N:13,1,2,9,10,3,4,8,11,5,6,7,12,16,14,15/rA:32cCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s10;s5s7s11;;s12s13;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7403,3.1438,0;2.0961,4.0839,0;3.0872,4.2516,0;3.7225,3.4793,0;3.3767,2.541,0;2.3856,2.3732,0;3.96,.5474,0;2.9761,.7258,0;.7543,2.977,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1005,4.5839,0;1.6047,4.176,0;3.5224,4.4978,0;2.9199,4.7228,0;4.154,3.2268,0;4.0469,3.8598,0;3.3738,2.041,0;3.8687,2.4517,0;4.0492,1.0393,0;3.8708,.0554,0;4.452,.4581,0;2.6528,.3444,0;

Duplicates DB01221_s0_p0;DB11823_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01221_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01221_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01221_s0_p0.sdf

Formula	C₁₃H₁₆ClNO
MW	237.73
InChIKey	YQEZLKZALYSWHR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.2887
PSA	29.1
MR	66.0307
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.02316
PM7_Total_Energy_ev	-2561.00226
PM7_Electronic_Energy_ev	-17565.22322
PM7_Dipole_Debye	5.44588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-0.215
PM7_COSMO_Area_square_ang	243.92
PM7_COSMO_Volue_cubic_ang	285.53
PM7_Electron_Affinity_ev	0.215
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	8.816
PM7_Global_Hardness_ev	4.408
PM7_Global_Softness_ev	0.22686025408348456
PM7_Chemical_Potential_ev	-4.623
PM7_Electronigativity_ev	4.623
PM7_Back_Donation_Energy_ev	-1.102
PM7_Electrophilicity_ev	2.4242433076225045
OPENEYE_Name	(2~{R})-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone
SMILES	c1ccc(c(c1)C2(C(=O)CCCC2)NC)Cl
Canonical_SMILES	CN[C@]1(CCCCC1=O)c1ccccc1Cl
InChI	1/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
InChI_3D	1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m1/s1
AuxInfo	1/0/N:13,1,2,9,10,3,4,8,11,5,6,7,12,16,14,15/rA:32cCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s10;s5s7s11;;s12s13;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7403,3.1438,0;2.0961,4.0839,0;3.0872,4.2516,0;3.7225,3.4793,0;3.3767,2.541,0;2.3856,2.3732,0;3.96,.5474,0;2.9761,.7258,0;.7543,2.977,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1005,4.5839,0;1.6047,4.176,0;3.5224,4.4978,0;2.9199,4.7228,0;4.154,3.2268,0;4.0469,3.8598,0;3.3738,2.041,0;3.8687,2.4517,0;4.0492,1.0393,0;3.8708,.0554,0;4.452,.4581,0;2.6528,.3444,0;
Duplicates	DB01221_s0_p0;DB11823_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01221_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01221_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01221_s0_p0.sdf