CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34416 (10935)

Formula C₁₂H₅Cl₅O

MW 342.44

InChIKey AVHHNFHLLZCWFH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.02

logP 6.3262

PSA 20.23

MR 78.951

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.74748

PM7_Total_Energy_ev -3171.16003

PM7_Electronic_Energy_ev -18669.43968

PM7_Dipole_Debye 2.10177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.769

PM7_LUMO_Energy_ev -1.166

PM7_COSMO_Area_square_ang 290.35

PM7_COSMO_Volue_cubic_ang 327.92

PM7_Electron_Affinity_ev 1.166

PM7_Ionization_Energy_ev 9.769

PM7_Energy_Gap_ev 8.603

PM7_Global_Hardness_ev 4.3015

PM7_Global_Softness_ev 0.2324770428920144

PM7_Chemical_Potential_ev -5.4675

PM7_Electronigativity_ev 5.4675

PM7_Back_Donation_Energy_ev -1.075375

PM7_Electrophilicity_ev 3.4747827792630477

OPENEYE_Name 2,5-dichloro-4-(2,4,5-trichlorophenyl)phenol

SMILES c1c(c(cc(c1Cl)O)Cl)c2cc(c(cc2Cl)Cl)Cl

Canonical_SMILES Clc1cc(O)c(cc1c1cc(Cl)c(cc1Cl)Cl)Cl

InChI 1/C12H5Cl5O/c13-7-3-10(16)9(15)1-5(7)6-2-11(17)12(18)4-8(6)14/h1-4,18H

InChI_3D 1S/C12H5Cl5O/c13-7-3-10(16)9(15)1-5(7)6-2-11(17)12(18)4-8(6)14/h1-4,18H

AuxInfo 1/0/N:2,1,4,3,6,5,11,10,9,12,8,7,17,16,15,18,14,13/rA:23nCCCCCCCCCCCCOClClClClClHHHHH/rB:;;;d1;d2s5;s3;s1d7;s2;d3s5;d4s6;s4d9;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;/rC:-.8675,.4975,0;-2.5981,1.4951,0;.8675,1.5027,0;-2.6071,3.5002,0;-.8675,1.5027,0;-1.735,2.0001,0;.8675,.4975,0;;-3.4701,1.9951,0;0,2.0104,0;-1.735,3.0002,0;-3.479,3.0002,0;1.7328,-.0038,0;0,-1,0;-4.3332,1.49,0;0,3.0104,0;-.8698,3.5015,0;-4.3465,3.4976,0;-1.3001,.2469,0;-2.5959,.9951,0;1.3012,1.7514,0;-2.6071,4.0002,0;2.1662,.2456,0;

Duplicates ChEBI34416

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34416.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34416.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34416.sdf

Formula	C₁₂H₅Cl₅O
MW	342.44
InChIKey	AVHHNFHLLZCWFH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.02
logP	6.3262
PSA	20.23
MR	78.951
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.74748
PM7_Total_Energy_ev	-3171.16003
PM7_Electronic_Energy_ev	-18669.43968
PM7_Dipole_Debye	2.10177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.769
PM7_LUMO_Energy_ev	-1.166
PM7_COSMO_Area_square_ang	290.35
PM7_COSMO_Volue_cubic_ang	327.92
PM7_Electron_Affinity_ev	1.166
PM7_Ionization_Energy_ev	9.769
PM7_Energy_Gap_ev	8.603
PM7_Global_Hardness_ev	4.3015
PM7_Global_Softness_ev	0.2324770428920144
PM7_Chemical_Potential_ev	-5.4675
PM7_Electronigativity_ev	5.4675
PM7_Back_Donation_Energy_ev	-1.075375
PM7_Electrophilicity_ev	3.4747827792630477
OPENEYE_Name	2,5-dichloro-4-(2,4,5-trichlorophenyl)phenol
SMILES	c1c(c(cc(c1Cl)O)Cl)c2cc(c(cc2Cl)Cl)Cl
Canonical_SMILES	Clc1cc(O)c(cc1c1cc(Cl)c(cc1Cl)Cl)Cl
InChI	1/C12H5Cl5O/c13-7-3-10(16)9(15)1-5(7)6-2-11(17)12(18)4-8(6)14/h1-4,18H
InChI_3D	1S/C12H5Cl5O/c13-7-3-10(16)9(15)1-5(7)6-2-11(17)12(18)4-8(6)14/h1-4,18H
AuxInfo	1/0/N:2,1,4,3,6,5,11,10,9,12,8,7,17,16,15,18,14,13/rA:23nCCCCCCCCCCCCOClClClClClHHHHH/rB:;;;d1;d2s5;s3;s1d7;s2;d3s5;d4s6;s4d9;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;/rC:-.8675,.4975,0;-2.5981,1.4951,0;.8675,1.5027,0;-2.6071,3.5002,0;-.8675,1.5027,0;-1.735,2.0001,0;.8675,.4975,0;;-3.4701,1.9951,0;0,2.0104,0;-1.735,3.0002,0;-3.479,3.0002,0;1.7328,-.0038,0;0,-1,0;-4.3332,1.49,0;0,3.0104,0;-.8698,3.5015,0;-4.3465,3.4976,0;-1.3001,.2469,0;-2.5959,.9951,0;1.3012,1.7514,0;-2.6071,4.0002,0;2.1662,.2456,0;
Duplicates	ChEBI34416
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34416.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34416.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34416.sdf