CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179421 (95417)

Formula C₁₂H₉Cl₂NO₂

MW 270.11

InChIKey IFTGQCOAUCEONK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 4.2212

PSA 52.49

MR 70.0517

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.4969

PM7_Total_Energy_ev -2905.50402

PM7_Electronic_Energy_ev -16812.2682

PM7_Dipole_Debye 2.32003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.347

PM7_LUMO_Energy_ev -0.876

PM7_COSMO_Area_square_ang 267.48

PM7_COSMO_Volue_cubic_ang 281.91

PM7_Electron_Affinity_ev 0.876

PM7_Ionization_Energy_ev 8.347

PM7_Energy_Gap_ev 7.471

PM7_Global_Hardness_ev 3.7355

PM7_Global_Softness_ev 0.26770178021683844

PM7_Chemical_Potential_ev -4.6115

PM7_Electronigativity_ev 4.6115

PM7_Back_Donation_Energy_ev -0.933875

PM7_Electrophilicity_ev 2.846463960647838

OPENEYE_Name 2,6-dichloro-4-(4-hydroxyanilino)phenol

SMILES c1cc(ccc1Nc2cc(c(c(c2)Cl)O)Cl)O

Canonical_SMILES Oc1ccc(cc1)Nc1cc(Cl)c(c(c1)Cl)O

InChI 1/C12H9Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,15-17H

InChI_3D 1S/C12H9Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,15-17H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,11,12,10,16,17,13,14,15/E:(1,2)(3,4)(5,6)(10,11)(13,14)/rA:26nCCCCCCCCCCCCNOOClClHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;;s5d10;d6s10;s7s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-3.25,0;1.7373,-1.7487,0;;.866,-2.25,0;0,2.0104,0;2.6026,-3.2525,0;1.7313,-3.7538,0;2.61,-2.2474,0;0,-1.75,0;0,3.0104,0;3.4664,-3.7563,0;1.7284,-4.7538,0;3.4767,-1.7486,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,-3.4994,0;1.7365,-1.2487,0;-.433,-2,0;-.433,3.2604,0;3.9005,-3.5082,0;

Duplicates ChEBI179421

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179421.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179421.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179421.sdf

Formula	C₁₂H₉Cl₂NO₂
MW	270.11
InChIKey	IFTGQCOAUCEONK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	4.2212
PSA	52.49
MR	70.0517
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.4969
PM7_Total_Energy_ev	-2905.50402
PM7_Electronic_Energy_ev	-16812.2682
PM7_Dipole_Debye	2.32003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.347
PM7_LUMO_Energy_ev	-0.876
PM7_COSMO_Area_square_ang	267.48
PM7_COSMO_Volue_cubic_ang	281.91
PM7_Electron_Affinity_ev	0.876
PM7_Ionization_Energy_ev	8.347
PM7_Energy_Gap_ev	7.471
PM7_Global_Hardness_ev	3.7355
PM7_Global_Softness_ev	0.26770178021683844
PM7_Chemical_Potential_ev	-4.6115
PM7_Electronigativity_ev	4.6115
PM7_Back_Donation_Energy_ev	-0.933875
PM7_Electrophilicity_ev	2.846463960647838
OPENEYE_Name	2,6-dichloro-4-(4-hydroxyanilino)phenol
SMILES	c1cc(ccc1Nc2cc(c(c(c2)Cl)O)Cl)O
Canonical_SMILES	Oc1ccc(cc1)Nc1cc(Cl)c(c(c1)Cl)O
InChI	1/C12H9Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,15-17H
InChI_3D	1S/C12H9Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,15-17H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,11,12,10,16,17,13,14,15/E:(1,2)(3,4)(5,6)(10,11)(13,14)/rA:26nCCCCCCCCCCCCNOOClClHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;;s5d10;d6s10;s7s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-3.25,0;1.7373,-1.7487,0;;.866,-2.25,0;0,2.0104,0;2.6026,-3.2525,0;1.7313,-3.7538,0;2.61,-2.2474,0;0,-1.75,0;0,3.0104,0;3.4664,-3.7563,0;1.7284,-4.7538,0;3.4767,-1.7486,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,-3.4994,0;1.7365,-1.2487,0;-.433,-2,0;-.433,3.2604,0;3.9005,-3.5082,0;
Duplicates	ChEBI179421
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179421.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179421.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179421.sdf