CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192729_s0_p7 (106287)

Formula C₁₃H₁₇ClNO₂

MW 254.74

InChIKey WAXHSFGMMWDOAE-YMCMIXAPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 0.8424

PSA 53.91

MR 68.4502

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.17161

PM7_Total_Energy_ev -2863.29919

PM7_Electronic_Energy_ev -20100.75066

PM7_Dipole_Debye 8.3284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.429

PM7_LUMO_Energy_ev -4.452

PM7_COSMO_Area_square_ang 252.34

PM7_COSMO_Volue_cubic_ang 300.26

PM7_Electron_Affinity_ev 4.452

PM7_Ionization_Energy_ev 13.429

PM7_Energy_Gap_ev 8.977

PM7_Global_Hardness_ev 4.4885

PM7_Global_Softness_ev 0.22279157847833353

PM7_Chemical_Potential_ev -8.9405

PM7_Electronigativity_ev 8.9405

PM7_Back_Donation_Energy_ev -1.122125

PM7_Electrophilicity_ev 8.904148407040214

OPENEYE_Name [(1~{R},3~{R})-1-(2-chlorophenyl)-3-hydroxy-2-oxo-cyclohexyl]-methyl-ammonium

SMILES c1ccc(c(c1)C2(C(=O)C(CCC2)O)[NH2+]C)Cl

Canonical_SMILES C[NH2+][C@]1(CCC[C@H](C1=O)O)c1ccccc1Cl

InChI 1/C13H16ClNO2/c1-15-13(8-4-7-11(16)12(13)17)9-5-2-3-6-10(9)14/h2-3,5-6,11,15-16H,4,7-8H2,1H3/p+1/fC13H17ClNO2/h15H/q+1

InChI_3D 1S/C13H16ClNO2/c1-15-13(8-4-7-11(16)12(13)17)9-5-2-3-6-10(9)14/h2-3,5-6,11,15-16H,4,7-8H2,1H3/p+1/t11-,13-/m1/s1

AuxInfo 1/1/N:13,1,2,8,3,4,9,10,5,6,11,7,12,17,14,16,15/F:m/rA:34cCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s7s9;s5s7s10;;s12s13;d7;s11;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s16;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;2.0859,4.0823,0;3.0704,4.2578,0;1.7402,3.1439,0;3.7158,3.4872,0;2.3856,2.3732,0;3.3135,-.2155,0;2.9761,.7258,0;4.0187,1.7743,0;4.8394,4.8288,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.5937,4.1701,0;2.0859,4.5823,0;2.899,4.7275,0;3.5034,4.5078,0;1.4181,2.7615,0;1.308,3.3952,0;4.1496,3.2384,0;2.8428,-.3842,0;3.7841,-.0468,0;3.4822,-.6862,0;2.5054,.5571,0;5.3319,4.7425,0;3.4467,.8945,0;

Duplicates ChEBI192729_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192729_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192729_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192729_s0_p7.sdf

Formula	C₁₃H₁₇ClNO₂
MW	254.74
InChIKey	WAXHSFGMMWDOAE-YMCMIXAPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	0.8424
PSA	53.91
MR	68.4502
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.17161
PM7_Total_Energy_ev	-2863.29919
PM7_Electronic_Energy_ev	-20100.75066
PM7_Dipole_Debye	8.3284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.429
PM7_LUMO_Energy_ev	-4.452
PM7_COSMO_Area_square_ang	252.34
PM7_COSMO_Volue_cubic_ang	300.26
PM7_Electron_Affinity_ev	4.452
PM7_Ionization_Energy_ev	13.429
PM7_Energy_Gap_ev	8.977
PM7_Global_Hardness_ev	4.4885
PM7_Global_Softness_ev	0.22279157847833353
PM7_Chemical_Potential_ev	-8.9405
PM7_Electronigativity_ev	8.9405
PM7_Back_Donation_Energy_ev	-1.122125
PM7_Electrophilicity_ev	8.904148407040214
OPENEYE_Name	[(1~{R},3~{R})-1-(2-chlorophenyl)-3-hydroxy-2-oxo-cyclohexyl]-methyl-ammonium
SMILES	c1ccc(c(c1)C2(C(=O)C(CCC2)O)[NH2+]C)Cl
Canonical_SMILES	C[NH2+][C@]1(CCC[C@H](C1=O)O)c1ccccc1Cl
InChI	1/C13H16ClNO2/c1-15-13(8-4-7-11(16)12(13)17)9-5-2-3-6-10(9)14/h2-3,5-6,11,15-16H,4,7-8H2,1H3/p+1/fC13H17ClNO2/h15H/q+1
InChI_3D	1S/C13H16ClNO2/c1-15-13(8-4-7-11(16)12(13)17)9-5-2-3-6-10(9)14/h2-3,5-6,11,15-16H,4,7-8H2,1H3/p+1/t11-,13-/m1/s1
AuxInfo	1/1/N:13,1,2,8,3,4,9,10,5,6,11,7,12,17,14,16,15/F:m/rA:34cCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s7s9;s5s7s10;;s12s13;d7;s11;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s16;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;2.0859,4.0823,0;3.0704,4.2578,0;1.7402,3.1439,0;3.7158,3.4872,0;2.3856,2.3732,0;3.3135,-.2155,0;2.9761,.7258,0;4.0187,1.7743,0;4.8394,4.8288,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.5937,4.1701,0;2.0859,4.5823,0;2.899,4.7275,0;3.5034,4.5078,0;1.4181,2.7615,0;1.308,3.3952,0;4.1496,3.2384,0;2.8428,-.3842,0;3.7841,-.0468,0;3.4822,-.6862,0;2.5054,.5571,0;5.3319,4.7425,0;3.4467,.8945,0;
Duplicates	ChEBI192729_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192729_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192729_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192729_s0_p7.sdf