CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27451 (7611)

Formula C₁₂H₇Cl₂NO₂

MW 268.1

InChIKey FBWADIKARMIWNM-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 2.8

logP 3.4666

PSA 49.66

MR 68.867

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.43924

PM7_Total_Energy_ev -2877.20639

PM7_Electronic_Energy_ev -16305.33686

PM7_Dipole_Debye 1.20281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.552

PM7_LUMO_Energy_ev -2.08

PM7_COSMO_Area_square_ang 262.07

PM7_COSMO_Volue_cubic_ang 278.93

PM7_Electron_Affinity_ev 2.08

PM7_Ionization_Energy_ev 9.552

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev -5.816

PM7_Electronigativity_ev 5.816

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 4.527014989293362

OPENEYE_Name 4-(3,5-dichloro-4-hydroxy-phenyl)iminocyclohexa-2,5-dien-1-one

SMILES c1c(cc(c(c1Cl)O)Cl)N=C2C=CC(=O)C=C2

Canonical_SMILES O=C1C=C/C(=N/c2cc(Cl)c(c(c2)Cl)O)/C=C1

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

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

AuxInfo 1/0/N:7,8,9,10,1,2,11,3,12,5,6,4,16,17,13,14,15/E:(1,2)(3,4)(5,6)(10,11)(13,14)/rA:24nCCCCCCCCCCCCNOOClClHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;d7;d8;s7s8;s9s10;s3d11;d12;s4;s5;s6;s1;s2;s7;s8;s9;s10;s15;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.5121,-1.8759,0;-3.2471,-1.8785,0;-1.5106,-2.8811,0;-3.2456,-2.8837,0;-2.3803,-1.3797,0;-2.3774,-3.3901,0;-2.3818,-.3797,0;-2.376,-4.3901,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.0798,-1.6247,0;-3.6801,-1.6285,0;-1.0765,-3.1292,0;-3.679,-3.133,0;1.7365,2.5001,0;

Duplicates ChEBI27451

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27451.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27451.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27451.sdf

Formula	C₁₂H₇Cl₂NO₂
MW	268.1
InChIKey	FBWADIKARMIWNM-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	2.8
logP	3.4666
PSA	49.66
MR	68.867
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.43924
PM7_Total_Energy_ev	-2877.20639
PM7_Electronic_Energy_ev	-16305.33686
PM7_Dipole_Debye	1.20281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.552
PM7_LUMO_Energy_ev	-2.08
PM7_COSMO_Area_square_ang	262.07
PM7_COSMO_Volue_cubic_ang	278.93
PM7_Electron_Affinity_ev	2.08
PM7_Ionization_Energy_ev	9.552
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	-5.816
PM7_Electronigativity_ev	5.816
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	4.527014989293362
OPENEYE_Name	4-(3,5-dichloro-4-hydroxy-phenyl)iminocyclohexa-2,5-dien-1-one
SMILES	c1c(cc(c(c1Cl)O)Cl)N=C2C=CC(=O)C=C2
Canonical_SMILES	O=C1C=C/C(=N/c2cc(Cl)c(c(c2)Cl)O)/C=C1
InChI	1/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,17H
InChI_3D	1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,17H
AuxInfo	1/0/N:7,8,9,10,1,2,11,3,12,5,6,4,16,17,13,14,15/E:(1,2)(3,4)(5,6)(10,11)(13,14)/rA:24nCCCCCCCCCCCCNOOClClHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;d7;d8;s7s8;s9s10;s3d11;d12;s4;s5;s6;s1;s2;s7;s8;s9;s10;s15;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.5121,-1.8759,0;-3.2471,-1.8785,0;-1.5106,-2.8811,0;-3.2456,-2.8837,0;-2.3803,-1.3797,0;-2.3774,-3.3901,0;-2.3818,-.3797,0;-2.376,-4.3901,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.0798,-1.6247,0;-3.6801,-1.6285,0;-1.0765,-3.1292,0;-3.679,-3.133,0;1.7365,2.5001,0;
Duplicates	ChEBI27451
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27451.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27451.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27451.sdf