CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192729_s0_p0 (106286)

Formula C₁₃H₁₆ClNO₂

MW 253.73

InChIKey WAXHSFGMMWDOAE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 2.2595

PSA 49.33

MR 67.1925

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.29803

PM7_Total_Energy_ev -2856.17113

PM7_Electronic_Energy_ev -19728.03636

PM7_Dipole_Debye 5.66158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev -0.381

PM7_COSMO_Area_square_ang 251.12

PM7_COSMO_Volue_cubic_ang 296.89

PM7_Electron_Affinity_ev 0.381

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 8.831

PM7_Global_Hardness_ev 4.4155

PM7_Global_Softness_ev 0.22647491790284227

PM7_Chemical_Potential_ev -4.7965

PM7_Electronigativity_ev 4.7965

PM7_Back_Donation_Energy_ev -1.103875

PM7_Electrophilicity_ev 2.6051876627788473

OPENEYE_Name (2~{R},6~{R})-2-(2-chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexanone

SMILES c1ccc(c(c1)C2(C(=O)C(CCC2)O)NC)Cl

Canonical_SMILES CN[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

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/t11-,13-/m1/s1

AuxInfo 1/0/N:13,1,2,8,3,4,9,10,5,6,11,7,12,17,14,16,15/rA:33cCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7403,3.1438,0;3.7225,3.4793,0;3.0872,4.2516,0;3.3767,2.541,0;2.0961,4.0839,0;2.3856,2.3732,0;3.96,.5474,0;2.9761,.7258,0;.7543,2.977,0;2.1116,5.8338,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.154,3.2268,0;4.0469,3.8598,0;3.5224,4.4978,0;2.9199,4.7228,0;3.3738,2.041,0;3.8687,2.4517,0;1.6047,4.176,0;4.0492,1.0393,0;3.8708,.0554,0;4.452,.4581,0;2.6528,.3444,0;1.6808,6.0877,0;

Duplicates ChEBI192729_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192729_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192729_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192729_s0_p0.sdf

Formula	C₁₃H₁₆ClNO₂
MW	253.73
InChIKey	WAXHSFGMMWDOAE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	2.2595
PSA	49.33
MR	67.1925
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.29803
PM7_Total_Energy_ev	-2856.17113
PM7_Electronic_Energy_ev	-19728.03636
PM7_Dipole_Debye	5.66158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	-0.381
PM7_COSMO_Area_square_ang	251.12
PM7_COSMO_Volue_cubic_ang	296.89
PM7_Electron_Affinity_ev	0.381
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	8.831
PM7_Global_Hardness_ev	4.4155
PM7_Global_Softness_ev	0.22647491790284227
PM7_Chemical_Potential_ev	-4.7965
PM7_Electronigativity_ev	4.7965
PM7_Back_Donation_Energy_ev	-1.103875
PM7_Electrophilicity_ev	2.6051876627788473
OPENEYE_Name	(2~{R},6~{R})-2-(2-chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexanone
SMILES	c1ccc(c(c1)C2(C(=O)C(CCC2)O)NC)Cl
Canonical_SMILES	CN[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
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/t11-,13-/m1/s1
AuxInfo	1/0/N:13,1,2,8,3,4,9,10,5,6,11,7,12,17,14,16,15/rA:33cCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7403,3.1438,0;3.7225,3.4793,0;3.0872,4.2516,0;3.3767,2.541,0;2.0961,4.0839,0;2.3856,2.3732,0;3.96,.5474,0;2.9761,.7258,0;.7543,2.977,0;2.1116,5.8338,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.154,3.2268,0;4.0469,3.8598,0;3.5224,4.4978,0;2.9199,4.7228,0;3.3738,2.041,0;3.8687,2.4517,0;1.6047,4.176,0;4.0492,1.0393,0;3.8708,.0554,0;4.452,.4581,0;2.6528,.3444,0;1.6808,6.0877,0;
Duplicates	ChEBI192729_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192729_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192729_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192729_s0_p0.sdf