CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34200 (10755)

Formula C₁₂H₄Cl₆O

MW 376.88

InChIKey KVRQWFNZIYFJRU-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 -41.1096

PM7_Total_Energy_ev -3424.44226

PM7_Electronic_Energy_ev -20593.14171

PM7_Dipole_Debye 2.42091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.031

PM7_LUMO_Energy_ev -1.323

PM7_COSMO_Area_square_ang 304.84

PM7_COSMO_Volue_cubic_ang 347.69

PM7_Electron_Affinity_ev 1.323

PM7_Ionization_Energy_ev 10.031

PM7_Energy_Gap_ev 8.708

PM7_Global_Hardness_ev 4.354

PM7_Global_Softness_ev 0.2296738631143776

PM7_Chemical_Potential_ev -5.677

PM7_Electronigativity_ev 5.677

PM7_Back_Donation_Energy_ev -1.0885

PM7_Electrophilicity_ev 3.701002411575563

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

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

Canonical_SMILES Clc1cc(Cl)c(cc1c1cc(Cl)c(c(c1Cl)Cl)O)Cl

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

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

AuxInfo 1/0/N:2,1,3,5,4,9,8,10,7,11,12,6,16,15,17,14,18,19,13/rA:23nCCCCCCCCCCCCOClClClClClClHHHH/rB:;;d1;d2s4;;s1d6;s2;d3s5;s3d8;s4;s6d11;s6;s7;s8;s9;s10;s11;s12;s1;s2;s3;s13;/rC:;-1.7284,-1.0038,0;-3.4679,-.0063,0;-.8675,.4975,0;-1.7328,-.0038,0;.8675,1.5027,0;.8675,.4975,0;-2.5982,-1.5076,0;-2.5981,.4975,0;-3.4724,-1.0115,0;-.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;1.7328,-.0038,0;-2.5938,-2.5076,0;-2.5981,1.4975,0;-4.3377,-1.5127,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.2947,-1.2525,0;-3.9006,.2443,0;1.7365,2.5001,0;

Duplicates ChEBI34200

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34200.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34200.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34200.sdf

Formula	C₁₂H₄Cl₆O
MW	376.88
InChIKey	KVRQWFNZIYFJRU-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	-41.1096
PM7_Total_Energy_ev	-3424.44226
PM7_Electronic_Energy_ev	-20593.14171
PM7_Dipole_Debye	2.42091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.031
PM7_LUMO_Energy_ev	-1.323
PM7_COSMO_Area_square_ang	304.84
PM7_COSMO_Volue_cubic_ang	347.69
PM7_Electron_Affinity_ev	1.323
PM7_Ionization_Energy_ev	10.031
PM7_Energy_Gap_ev	8.708
PM7_Global_Hardness_ev	4.354
PM7_Global_Softness_ev	0.2296738631143776
PM7_Chemical_Potential_ev	-5.677
PM7_Electronigativity_ev	5.677
PM7_Back_Donation_Energy_ev	-1.0885
PM7_Electrophilicity_ev	3.701002411575563
OPENEYE_Name	2,3,6-trichloro-4-(2,4,5-trichlorophenyl)phenol
SMILES	c1c(c(c(c(c1Cl)O)Cl)Cl)c2cc(c(cc2Cl)Cl)Cl
Canonical_SMILES	Clc1cc(Cl)c(cc1c1cc(Cl)c(c(c1Cl)Cl)O)Cl
InChI	1/C12H4Cl6O/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)12(19)11(18)10(5)17/h1-3,19H
InChI_3D	1S/C12H4Cl6O/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)12(19)11(18)10(5)17/h1-3,19H
AuxInfo	1/0/N:2,1,3,5,4,9,8,10,7,11,12,6,16,15,17,14,18,19,13/rA:23nCCCCCCCCCCCCOClClClClClClHHHH/rB:;;d1;d2s4;;s1d6;s2;d3s5;s3d8;s4;s6d11;s6;s7;s8;s9;s10;s11;s12;s1;s2;s3;s13;/rC:;-1.7284,-1.0038,0;-3.4679,-.0063,0;-.8675,.4975,0;-1.7328,-.0038,0;.8675,1.5027,0;.8675,.4975,0;-2.5982,-1.5076,0;-2.5981,.4975,0;-3.4724,-1.0115,0;-.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;1.7328,-.0038,0;-2.5938,-2.5076,0;-2.5981,1.4975,0;-4.3377,-1.5127,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.2947,-1.2525,0;-3.9006,.2443,0;1.7365,2.5001,0;
Duplicates	ChEBI34200
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34200.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34200.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34200.sdf