CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01221_s0_p7 (1431)

Formula C₁₃H₁₇ClNO

MW 238.74

InChIKey YQEZLKZALYSWHR-FYHCZPQHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 1.8716

PSA 33.68

MR 67.2884

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.53168

PM7_Total_Energy_ev -2568.27865

PM7_Electronic_Energy_ev -17950.3451

PM7_Dipole_Debye 6.66263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.328

PM7_LUMO_Energy_ev -4.312

PM7_COSMO_Area_square_ang 243.01

PM7_COSMO_Volue_cubic_ang 288.58

PM7_Electron_Affinity_ev 4.312

PM7_Ionization_Energy_ev 13.328

PM7_Energy_Gap_ev 9.016

PM7_Global_Hardness_ev 4.508

PM7_Global_Softness_ev 0.22182786157941436

PM7_Chemical_Potential_ev -8.82

PM7_Electronigativity_ev 8.82

PM7_Back_Donation_Energy_ev -1.127

PM7_Electrophilicity_ev 8.628260869565217

OPENEYE_Name [(1~{R})-1-(2-chlorophenyl)-2-oxo-cyclohexyl]-methyl-ammonium

SMILES c1ccc(c(c1)C2(C(=O)CCCC2)[NH2+]C)Cl

Canonical_SMILES C[NH2+][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/p+1/fC13H17ClNO/h15H/q+1

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/p+1/t13-/m1/s1

AuxInfo 1/1/N:13,1,2,9,10,3,4,8,11,5,6,7,12,16,14,15/F:m/rA:33cCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHH/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;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.3767,2.5409,0;3.7158,3.4872,0;3.0704,4.2578,0;2.0859,4.0823,0;1.7402,3.1439,0;2.3856,2.3732,0;3.3135,-.2155,0;2.9761,.7258,0;4.0187,1.7743,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.0368,3.8705,0;4.1496,3.2384,0;2.899,4.7275,0;3.5034,4.5078,0;1.5937,4.1701,0;2.0859,4.5823,0;1.4181,2.7615,0;1.308,3.3952,0;2.8428,-.3842,0;3.7841,-.0468,0;3.4822,-.6862,0;2.5054,.5571,0;3.4467,.8945,0;

Duplicates DB01221_s0_p7;DB11823_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01221_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01221_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01221_s0_p7.sdf

Formula	C₁₃H₁₇ClNO
MW	238.74
InChIKey	YQEZLKZALYSWHR-FYHCZPQHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	1.8716
PSA	33.68
MR	67.2884
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.53168
PM7_Total_Energy_ev	-2568.27865
PM7_Electronic_Energy_ev	-17950.3451
PM7_Dipole_Debye	6.66263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.328
PM7_LUMO_Energy_ev	-4.312
PM7_COSMO_Area_square_ang	243.01
PM7_COSMO_Volue_cubic_ang	288.58
PM7_Electron_Affinity_ev	4.312
PM7_Ionization_Energy_ev	13.328
PM7_Energy_Gap_ev	9.016
PM7_Global_Hardness_ev	4.508
PM7_Global_Softness_ev	0.22182786157941436
PM7_Chemical_Potential_ev	-8.82
PM7_Electronigativity_ev	8.82
PM7_Back_Donation_Energy_ev	-1.127
PM7_Electrophilicity_ev	8.628260869565217
OPENEYE_Name	[(1~{R})-1-(2-chlorophenyl)-2-oxo-cyclohexyl]-methyl-ammonium
SMILES	c1ccc(c(c1)C2(C(=O)CCCC2)[NH2+]C)Cl
Canonical_SMILES	C[NH2+][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/p+1/fC13H17ClNO/h15H/q+1
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/p+1/t13-/m1/s1
AuxInfo	1/1/N:13,1,2,9,10,3,4,8,11,5,6,7,12,16,14,15/F:m/rA:33cCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHH/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;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.3767,2.5409,0;3.7158,3.4872,0;3.0704,4.2578,0;2.0859,4.0823,0;1.7402,3.1439,0;2.3856,2.3732,0;3.3135,-.2155,0;2.9761,.7258,0;4.0187,1.7743,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.0368,3.8705,0;4.1496,3.2384,0;2.899,4.7275,0;3.5034,4.5078,0;1.5937,4.1701,0;2.0859,4.5823,0;1.4181,2.7615,0;1.308,3.3952,0;2.8428,-.3842,0;3.7841,-.0468,0;3.4822,-.6862,0;2.5054,.5571,0;3.4467,.8945,0;
Duplicates	DB01221_s0_p7;DB11823_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01221_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01221_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01221_s0_p7.sdf