CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192730_s0_p7 (106289)

Formula C₁₂H₁₃ClNO

MW 222.69

InChIKey BXBPJMHHWPXBJL-BJMDGKDLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 1.6963

PSA 44.71

MR 61.9131

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.80292

PM7_Total_Energy_ev -2390.69804

PM7_Electronic_Energy_ev -15291.32313

PM7_Dipole_Debye 3.30014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.505

PM7_LUMO_Energy_ev -4.436

PM7_COSMO_Area_square_ang 227.15

PM7_COSMO_Volue_cubic_ang 258.35

PM7_Electron_Affinity_ev 4.436

PM7_Ionization_Energy_ev 13.505

PM7_Energy_Gap_ev 9.069

PM7_Global_Hardness_ev 4.5345

PM7_Global_Softness_ev 0.22053148086889404

PM7_Chemical_Potential_ev -8.9705

PM7_Electronigativity_ev 8.9705

PM7_Back_Donation_Energy_ev -1.133625

PM7_Electrophilicity_ev 8.87306982578013

OPENEYE_Name [(1~{S})-1-(2-chlorophenyl)-2-oxo-cyclohex-3-en-1-yl]ammonium

SMILES c1ccc(c(c1)C2(C(=O)C=CCC2)[NH3+])Cl

Canonical_SMILES O=C1C=CCC[C@]1([NH3+])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/p+1/fC12H13ClNO/h14H/q+1

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/p+1/t12-/m0/s1

AuxInfo 1/1/N:1,2,8,10,3,4,7,11,5,6,9,12,15,13,14/F:m/rA:28cCCCCCCCCCCCCN+OClHHHHHHHHHHHHH/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;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.7225,3.4793,0;3.0872,4.2516,0;3.3767,2.541,0;2.0961,4.0839,0;1.7403,3.1438,0;2.3856,2.3732,0;2.9761,.7258,0;4.0153,1.7714,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.2155,3.5627,0;3.2621,4.72,0;2.1005,4.5839,0;1.6047,4.176,0;1.3095,3.3977,0;1.417,2.7624,0;2.5054,.5571,0;3.4467,.8945,0;3.1448,.2552,0;

Duplicates ChEBI192730_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192730_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192730_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192730_s0_p7.sdf

Formula	C₁₂H₁₃ClNO
MW	222.69
InChIKey	BXBPJMHHWPXBJL-BJMDGKDLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	1.6963
PSA	44.71
MR	61.9131
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.80292
PM7_Total_Energy_ev	-2390.69804
PM7_Electronic_Energy_ev	-15291.32313
PM7_Dipole_Debye	3.30014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.505
PM7_LUMO_Energy_ev	-4.436
PM7_COSMO_Area_square_ang	227.15
PM7_COSMO_Volue_cubic_ang	258.35
PM7_Electron_Affinity_ev	4.436
PM7_Ionization_Energy_ev	13.505
PM7_Energy_Gap_ev	9.069
PM7_Global_Hardness_ev	4.5345
PM7_Global_Softness_ev	0.22053148086889404
PM7_Chemical_Potential_ev	-8.9705
PM7_Electronigativity_ev	8.9705
PM7_Back_Donation_Energy_ev	-1.133625
PM7_Electrophilicity_ev	8.87306982578013
OPENEYE_Name	[(1~{S})-1-(2-chlorophenyl)-2-oxo-cyclohex-3-en-1-yl]ammonium
SMILES	c1ccc(c(c1)C2(C(=O)C=CCC2)[NH3+])Cl
Canonical_SMILES	O=C1C=CCC[C@]1([NH3+])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/p+1/fC12H13ClNO/h14H/q+1
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/p+1/t12-/m0/s1
AuxInfo	1/1/N:1,2,8,10,3,4,7,11,5,6,9,12,15,13,14/F:m/rA:28cCCCCCCCCCCCCN+OClHHHHHHHHHHHHH/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;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.7225,3.4793,0;3.0872,4.2516,0;3.3767,2.541,0;2.0961,4.0839,0;1.7403,3.1438,0;2.3856,2.3732,0;2.9761,.7258,0;4.0153,1.7714,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.2155,3.5627,0;3.2621,4.72,0;2.1005,4.5839,0;1.6047,4.176,0;1.3095,3.3977,0;1.417,2.7624,0;2.5054,.5571,0;3.4467,.8945,0;3.1448,.2552,0;
Duplicates	ChEBI192730_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192730_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192730_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192730_s0_p7.sdf