CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34210 (10764)

Formula C₁₂H₄Cl₆O

MW 376.88

InChIKey CTRVPKRXJXIHDV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 19

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 6.63

logP 6.9796

PSA 20.23

MR 83.961

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.17982

PM7_Total_Energy_ev -3424.64942

PM7_Electronic_Energy_ev -21058.64206

PM7_Dipole_Debye 2.57017

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.884

PM7_LUMO_Energy_ev -1.212

PM7_COSMO_Area_square_ang 295.15

PM7_COSMO_Volue_cubic_ang 352.08

PM7_Electron_Affinity_ev 1.212

PM7_Ionization_Energy_ev 9.884

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -5.548

PM7_Electronigativity_ev 5.548

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 3.5493892988929887

OPENEYE_Name 2,3,5-trichloro-4-(2,4,6-trichlorophenyl)phenol

SMILES c1c(c(c(c(c1Cl)c2c(cc(cc2Cl)Cl)Cl)Cl)Cl)O

Canonical_SMILES Clc1cc(Cl)c(c(c1)Cl)c1c(Cl)cc(c(c1Cl)Cl)O

InChI 1/C12H4Cl6O/c13-4-1-5(14)9(6(15)2-4)10-7(16)3-8(19)11(17)12(10)18/h1-3,19H

InChI_3D 1S/C12H4Cl6O/c13-4-1-5(14)9(6(15)2-4)10-7(16)3-8(19)11(17)12(10)18/h1-3,19H

AuxInfo 1/0/N:2,3,1,8,9,10,7,6,5,4,12,11,15,16,17,14,19,18,13/E:(1,2)(5,6)(14,15)/rA:23nCCCCCCCCCCCCOClClClClClClHHHH/rB:;;;s4;d1;s1d4;d2s3;s2d5;d3s5;s4;s6d11;s6;s7;s8;s9;s10;s11;s12;s1;s2;s3;s13;/rC:-.8675,.4975,0;3.4679,-.0011,0;2.6026,-1.505,0;.8675,.4975,0;1.7328,-.0038,0;-.8675,1.5027,0;;3.4723,-1.0011,0;2.6026,.5002,0;1.7284,-1.0089,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;0,-1,0;4.3398,-1.4985,0;2.6025,1.5001,0;.8631,-1.5102,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;3.9006,.2496,0;2.6048,-2.005,0;-2.1673,1.7489,0;

Duplicates ChEBI34210

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34210.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34210.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34210.sdf

Formula	C₁₂H₄Cl₆O
MW	376.88
InChIKey	CTRVPKRXJXIHDV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	19
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	6.63
logP	6.9796
PSA	20.23
MR	83.961
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.17982
PM7_Total_Energy_ev	-3424.64942
PM7_Electronic_Energy_ev	-21058.64206
PM7_Dipole_Debye	2.57017
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.884
PM7_LUMO_Energy_ev	-1.212
PM7_COSMO_Area_square_ang	295.15
PM7_COSMO_Volue_cubic_ang	352.08
PM7_Electron_Affinity_ev	1.212
PM7_Ionization_Energy_ev	9.884
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-5.548
PM7_Electronigativity_ev	5.548
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	3.5493892988929887
OPENEYE_Name	2,3,5-trichloro-4-(2,4,6-trichlorophenyl)phenol
SMILES	c1c(c(c(c(c1Cl)c2c(cc(cc2Cl)Cl)Cl)Cl)Cl)O
Canonical_SMILES	Clc1cc(Cl)c(c(c1)Cl)c1c(Cl)cc(c(c1Cl)Cl)O
InChI	1/C12H4Cl6O/c13-4-1-5(14)9(6(15)2-4)10-7(16)3-8(19)11(17)12(10)18/h1-3,19H
InChI_3D	1S/C12H4Cl6O/c13-4-1-5(14)9(6(15)2-4)10-7(16)3-8(19)11(17)12(10)18/h1-3,19H
AuxInfo	1/0/N:2,3,1,8,9,10,7,6,5,4,12,11,15,16,17,14,19,18,13/E:(1,2)(5,6)(14,15)/rA:23nCCCCCCCCCCCCOClClClClClClHHHH/rB:;;;s4;d1;s1d4;d2s3;s2d5;d3s5;s4;s6d11;s6;s7;s8;s9;s10;s11;s12;s1;s2;s3;s13;/rC:-.8675,.4975,0;3.4679,-.0011,0;2.6026,-1.505,0;.8675,.4975,0;1.7328,-.0038,0;-.8675,1.5027,0;;3.4723,-1.0011,0;2.6026,.5002,0;1.7284,-1.0089,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;0,-1,0;4.3398,-1.4985,0;2.6025,1.5001,0;.8631,-1.5102,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;3.9006,.2496,0;2.6048,-2.005,0;-2.1673,1.7489,0;
Duplicates	ChEBI34210
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34210.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34210.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34210.sdf