CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192730_s0_p0 (106288)

Formula C₁₂H₁₂ClNO

MW 221.69

InChIKey BXBPJMHHWPXBJL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 3.1134

PSA 43.09

MR 60.6554

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.41503

PM7_Total_Energy_ev -2383.54592

PM7_Electronic_Energy_ev -14929.96234

PM7_Dipole_Debye 4.08885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.63

PM7_LUMO_Energy_ev -0.517

PM7_COSMO_Area_square_ang 226.35

PM7_COSMO_Volue_cubic_ang 258.2

PM7_Electron_Affinity_ev 0.517

PM7_Ionization_Energy_ev 9.63

PM7_Energy_Gap_ev 9.113

PM7_Global_Hardness_ev 4.5565

PM7_Global_Softness_ev 0.21946669592889279

PM7_Chemical_Potential_ev -5.0735

PM7_Electronigativity_ev 5.0735

PM7_Back_Donation_Energy_ev -1.139125

PM7_Electrophilicity_ev 2.824580516844069

OPENEYE_Name (6~{S})-6-amino-6-(2-chlorophenyl)cyclohex-2-en-1-one

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

Canonical_SMILES O=C1C=CCC[C@]1(N)c1ccccc1Cl

InChI 1/C12H12ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-3,5-7H,4,8,14H2

InChI_3D 1S/C12H12ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-3,5-7H,4,8,14H2/t12-/m0/s1

AuxInfo 1/0/N:1,2,8,10,3,4,7,11,5,6,9,12,15,13,14/rA:27cCCCCCCCCCCCCNOClHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;s10;s5s9s11;s12;d9;s6;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.0155,2.9683,0;4.3612,2.03,0;3.031,3.1439,0;3.7158,1.2593,0;2.7248,1.427,0;2.3856,2.3732,0;1.7436,3.1399,0;2.6894,4.0837,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.3365,3.3517,0;4.8538,1.9443,0;4.1496,1.0106,0;3.5471,.7886,0;2.7262,.927,0;2.2323,1.3407,0;1.2511,3.0536,0;1.9151,3.6096,0;

Duplicates ChEBI192730_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192730_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192730_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192730_s0_p0.sdf

Formula	C₁₂H₁₂ClNO
MW	221.69
InChIKey	BXBPJMHHWPXBJL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	3.1134
PSA	43.09
MR	60.6554
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.41503
PM7_Total_Energy_ev	-2383.54592
PM7_Electronic_Energy_ev	-14929.96234
PM7_Dipole_Debye	4.08885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.63
PM7_LUMO_Energy_ev	-0.517
PM7_COSMO_Area_square_ang	226.35
PM7_COSMO_Volue_cubic_ang	258.2
PM7_Electron_Affinity_ev	0.517
PM7_Ionization_Energy_ev	9.63
PM7_Energy_Gap_ev	9.113
PM7_Global_Hardness_ev	4.5565
PM7_Global_Softness_ev	0.21946669592889279
PM7_Chemical_Potential_ev	-5.0735
PM7_Electronigativity_ev	5.0735
PM7_Back_Donation_Energy_ev	-1.139125
PM7_Electrophilicity_ev	2.824580516844069
OPENEYE_Name	(6~{S})-6-amino-6-(2-chlorophenyl)cyclohex-2-en-1-one
SMILES	c1ccc(c(c1)C2(C(=O)C=CCC2)N)Cl
Canonical_SMILES	O=C1C=CCC[C@]1(N)c1ccccc1Cl
InChI	1/C12H12ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-3,5-7H,4,8,14H2
InChI_3D	1S/C12H12ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-3,5-7H,4,8,14H2/t12-/m0/s1
AuxInfo	1/0/N:1,2,8,10,3,4,7,11,5,6,9,12,15,13,14/rA:27cCCCCCCCCCCCCNOClHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;s10;s5s9s11;s12;d9;s6;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.0155,2.9683,0;4.3612,2.03,0;3.031,3.1439,0;3.7158,1.2593,0;2.7248,1.427,0;2.3856,2.3732,0;1.7436,3.1399,0;2.6894,4.0837,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.3365,3.3517,0;4.8538,1.9443,0;4.1496,1.0106,0;3.5471,.7886,0;2.7262,.927,0;2.2323,1.3407,0;1.2511,3.0536,0;1.9151,3.6096,0;
Duplicates	ChEBI192730_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192730_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192730_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192730_s0_p0.sdf