CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI945_t1 (225)

Formula C₁₂H₆Cl₂NO₂

MW 267.09

InChIKey FBWADIKARMIWNM-UGXNWDCSNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.4666

PSA 49.66

MR 68.867

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.40057

PM7_Total_Energy_ev -2866.00578

PM7_Electronic_Energy_ev -16004.40953

PM7_Dipole_Debye 9.12968

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.514

PM7_LUMO_Energy_ev 0.751

PM7_COSMO_Area_square_ang 261.57

PM7_COSMO_Volue_cubic_ang 280.27

PM7_Electron_Affinity_ev -0.751

PM7_Ionization_Energy_ev 4.514

PM7_Energy_Gap_ev 5.265

PM7_Global_Hardness_ev 2.6325

PM7_Global_Softness_ev 0.3798670465337132

PM7_Chemical_Potential_ev -1.8815

PM7_Electronigativity_ev 1.8815

PM7_Back_Donation_Energy_ev -0.658125

PM7_Electrophilicity_ev 0.6723726970560304

OPENEYE_Name 2,6-dichloro-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate

SMILES C1=CC(=O)C=CC1=Nc2cc(c(c(c2)Cl)[O-])Cl

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/p-1/fC12H6Cl2NO2/h17h/q-1

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 1/1/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)/F:m/E:m/rA:23nCCCCCCCCCCCCNO-OClClHHHHHH/rB:;d1;d2;s1s2;s3s4;;;d7;s8;s7d8;s9d10;d5s11;s12;d6;s9;s10;s1;s2;s3;s4;s7;s8;/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;

Duplicates ChEBI945_t1;ChEBI948_m1_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI945_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI945_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI945_t1.sdf

Formula	C₁₂H₆Cl₂NO₂
MW	267.09
InChIKey	FBWADIKARMIWNM-UGXNWDCSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.4666
PSA	49.66
MR	68.867
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.40057
PM7_Total_Energy_ev	-2866.00578
PM7_Electronic_Energy_ev	-16004.40953
PM7_Dipole_Debye	9.12968
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.514
PM7_LUMO_Energy_ev	0.751
PM7_COSMO_Area_square_ang	261.57
PM7_COSMO_Volue_cubic_ang	280.27
PM7_Electron_Affinity_ev	-0.751
PM7_Ionization_Energy_ev	4.514
PM7_Energy_Gap_ev	5.265
PM7_Global_Hardness_ev	2.6325
PM7_Global_Softness_ev	0.3798670465337132
PM7_Chemical_Potential_ev	-1.8815
PM7_Electronigativity_ev	1.8815
PM7_Back_Donation_Energy_ev	-0.658125
PM7_Electrophilicity_ev	0.6723726970560304
OPENEYE_Name	2,6-dichloro-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate
SMILES	C1=CC(=O)C=CC1=Nc2cc(c(c(c2)Cl)[O-])Cl
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/p-1/fC12H6Cl2NO2/h17h/q-1
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	1/1/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)/F:m/E:m/rA:23nCCCCCCCCCCCCNO-OClClHHHHHH/rB:;d1;d2;s1s2;s3s4;;;d7;s8;s7d8;s9d10;d5s11;s12;d6;s9;s10;s1;s2;s3;s4;s7;s8;/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;
Duplicates	ChEBI945_t1;ChEBI948_m1_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI945_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI945_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI945_t1.sdf