CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI945_t0 (224)

Formula C₁₂H₇Cl₂NO₂

MW 268.1

InChIKey CCBICDLNWJRFPO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.2928

PSA 49.66

MR 68.439

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.2238

PM7_Total_Energy_ev -2877.1975

PM7_Electronic_Energy_ev -16280.04029

PM7_Dipole_Debye 3.81979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.358

PM7_LUMO_Energy_ev -2.278

PM7_COSMO_Area_square_ang 262.69

PM7_COSMO_Volue_cubic_ang 279.81

PM7_Electron_Affinity_ev 2.278

PM7_Ionization_Energy_ev 9.358

PM7_Energy_Gap_ev 7.08

PM7_Global_Hardness_ev 3.54

PM7_Global_Softness_ev 0.2824858757062147

PM7_Chemical_Potential_ev -5.818

PM7_Electronigativity_ev 5.818

PM7_Back_Donation_Energy_ev -0.885

PM7_Electrophilicity_ev 4.780949717514124

OPENEYE_Name 2,6-dichloro-4-(4-hydroxyphenyl)imino-cyclohexa-2,5-dien-1-one

SMILES c1cc(ccc1N=C2C=C(C(=O)C(=C2)Cl)Cl)O

Canonical_SMILES ClC1=C/C(=N/c2ccc(cc2)O)/C=C(C1=O)Cl

InChI 1/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,16H

InChI_3D 1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,16H

AuxInfo 1/0/N:1,2,3,4,7,8,5,11,6,9,10,12,16,17,13,15,14/E:(1,2)(3,4)(5,6)(10,11)(13,14)/rA:24nCCCCCCCCCCCCNOOClClHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s8;s9s10;s5d11;d12;s6;s9;s10;s1;s2;s3;s4;s7;s8;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7306,-1.7475,0;.8631,-3.25,0;2.6012,-2.2501,0;1.7337,-3.7526,0;.866,-2.25,0;2.6071,-3.2552,0;0,-1.75,0;3.4731,-3.7552,0;0,3.0104,0;3.4657,-1.7475,0;1.7307,-4.7526,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7299,-1.2475,0;.4297,-3.4994,0;-.433,3.2604,0;

Duplicates ChEBI945_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI945_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI945_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI945_t0.sdf

Formula	C₁₂H₇Cl₂NO₂
MW	268.1
InChIKey	CCBICDLNWJRFPO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.2928
PSA	49.66
MR	68.439
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.2238
PM7_Total_Energy_ev	-2877.1975
PM7_Electronic_Energy_ev	-16280.04029
PM7_Dipole_Debye	3.81979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.358
PM7_LUMO_Energy_ev	-2.278
PM7_COSMO_Area_square_ang	262.69
PM7_COSMO_Volue_cubic_ang	279.81
PM7_Electron_Affinity_ev	2.278
PM7_Ionization_Energy_ev	9.358
PM7_Energy_Gap_ev	7.08
PM7_Global_Hardness_ev	3.54
PM7_Global_Softness_ev	0.2824858757062147
PM7_Chemical_Potential_ev	-5.818
PM7_Electronigativity_ev	5.818
PM7_Back_Donation_Energy_ev	-0.885
PM7_Electrophilicity_ev	4.780949717514124
OPENEYE_Name	2,6-dichloro-4-(4-hydroxyphenyl)imino-cyclohexa-2,5-dien-1-one
SMILES	c1cc(ccc1N=C2C=C(C(=O)C(=C2)Cl)Cl)O
Canonical_SMILES	ClC1=C/C(=N/c2ccc(cc2)O)/C=C(C1=O)Cl
InChI	1/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,16H
InChI_3D	1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,16H
AuxInfo	1/0/N:1,2,3,4,7,8,5,11,6,9,10,12,16,17,13,15,14/E:(1,2)(3,4)(5,6)(10,11)(13,14)/rA:24nCCCCCCCCCCCCNOOClClHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s8;s9s10;s5d11;d12;s6;s9;s10;s1;s2;s3;s4;s7;s8;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7306,-1.7475,0;.8631,-3.25,0;2.6012,-2.2501,0;1.7337,-3.7526,0;.866,-2.25,0;2.6071,-3.2552,0;0,-1.75,0;3.4731,-3.7552,0;0,3.0104,0;3.4657,-1.7475,0;1.7307,-4.7526,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7299,-1.2475,0;.4297,-3.4994,0;-.433,3.2604,0;
Duplicates	ChEBI945_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI945_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI945_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI945_t0.sdf