CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34196 (10751)

Formula C₁₂H₄Cl₆O

MW 376.88

InChIKey DAGZTNVPVSJCJP-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 -42.22874

PM7_Total_Energy_ev -3424.47207

PM7_Electronic_Energy_ev -20936.47377

PM7_Dipole_Debye 2.55243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.898

PM7_LUMO_Energy_ev -1.402

PM7_COSMO_Area_square_ang 302.68

PM7_COSMO_Volue_cubic_ang 349.34

PM7_Electron_Affinity_ev 1.402

PM7_Ionization_Energy_ev 9.898

PM7_Energy_Gap_ev 8.496

PM7_Global_Hardness_ev 4.248

PM7_Global_Softness_ev 0.23540489642184556

PM7_Chemical_Potential_ev -5.65

PM7_Electronigativity_ev 5.65

PM7_Back_Donation_Energy_ev -1.062

PM7_Electrophilicity_ev 3.7573564030131825

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

SMILES c1c(c(c(cc1Cl)Cl)Cl)c2c(c(cc(c2Cl)Cl)Cl)O

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

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

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

AuxInfo 1/0/N:1,2,3,7,4,9,10,8,5,11,12,6,14,16,17,15,18,19,13/rA:23nCCCCCCCCCCCCOClClClClClClHHHH/rB:;;d1;s4;d5;s1d2;d3s6;s2;s3;s4d9;s5d10;s6;s7;s8;s9;s10;s11;s12;s1;s2;s3;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-3.4789,2.9898,0;-.8675,1.5027,0;-1.735,2.0001,0;-2.6025,1.4924,0;;-3.4701,1.9898,0;.8675,1.5027,0;-2.6113,3.4976,0;0,2.0104,0;-1.735,3.0053,0;-2.5981,.4924,0;0,-1,0;-4.3332,1.4847,0;1.735,2.0001,0;-2.6202,4.4975,0;0,3.0104,0;-.8719,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9137,3.2366,0;-3.03,.2405,0;

Duplicates ChEBI34196

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34196.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34196.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34196.sdf

Formula	C₁₂H₄Cl₆O
MW	376.88
InChIKey	DAGZTNVPVSJCJP-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	-42.22874
PM7_Total_Energy_ev	-3424.47207
PM7_Electronic_Energy_ev	-20936.47377
PM7_Dipole_Debye	2.55243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.898
PM7_LUMO_Energy_ev	-1.402
PM7_COSMO_Area_square_ang	302.68
PM7_COSMO_Volue_cubic_ang	349.34
PM7_Electron_Affinity_ev	1.402
PM7_Ionization_Energy_ev	9.898
PM7_Energy_Gap_ev	8.496
PM7_Global_Hardness_ev	4.248
PM7_Global_Softness_ev	0.23540489642184556
PM7_Chemical_Potential_ev	-5.65
PM7_Electronigativity_ev	5.65
PM7_Back_Donation_Energy_ev	-1.062
PM7_Electrophilicity_ev	3.7573564030131825
OPENEYE_Name	3,4,6-trichloro-2-(2,3,5-trichlorophenyl)phenol
SMILES	c1c(c(c(cc1Cl)Cl)Cl)c2c(c(cc(c2Cl)Cl)Cl)O
Canonical_SMILES	Clc1cc(Cl)c(c(c1)c1c(O)c(Cl)cc(c1Cl)Cl)Cl
InChI	1/C12H4Cl6O/c13-4-1-5(10(17)6(14)2-4)9-11(18)7(15)3-8(16)12(9)19/h1-3,19H
InChI_3D	1S/C12H4Cl6O/c13-4-1-5(10(17)6(14)2-4)9-11(18)7(15)3-8(16)12(9)19/h1-3,19H
AuxInfo	1/0/N:1,2,3,7,4,9,10,8,5,11,12,6,14,16,17,15,18,19,13/rA:23nCCCCCCCCCCCCOClClClClClClHHHH/rB:;;d1;s4;d5;s1d2;d3s6;s2;s3;s4d9;s5d10;s6;s7;s8;s9;s10;s11;s12;s1;s2;s3;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-3.4789,2.9898,0;-.8675,1.5027,0;-1.735,2.0001,0;-2.6025,1.4924,0;;-3.4701,1.9898,0;.8675,1.5027,0;-2.6113,3.4976,0;0,2.0104,0;-1.735,3.0053,0;-2.5981,.4924,0;0,-1,0;-4.3332,1.4847,0;1.735,2.0001,0;-2.6202,4.4975,0;0,3.0104,0;-.8719,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9137,3.2366,0;-3.03,.2405,0;
Duplicates	ChEBI34196
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34196.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34196.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34196.sdf