CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34195 (10750)

Formula C₁₂H₄Cl₆O

MW 376.88

InChIKey GBRSRHQBVBUJCF-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 -39.16862

PM7_Total_Energy_ev -3424.35896

PM7_Electronic_Energy_ev -20643.87484

PM7_Dipole_Debye 3.57371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.019

PM7_LUMO_Energy_ev -1.312

PM7_COSMO_Area_square_ang 302.3

PM7_COSMO_Volue_cubic_ang 346.1

PM7_Electron_Affinity_ev 1.312

PM7_Ionization_Energy_ev 10.019

PM7_Energy_Gap_ev 8.707

PM7_Global_Hardness_ev 4.3535

PM7_Global_Softness_ev 0.22970024118525326

PM7_Chemical_Potential_ev -5.6655

PM7_Electronigativity_ev 5.6655

PM7_Back_Donation_Energy_ev -1.088375

PM7_Electrophilicity_ev 3.6864465659813943

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

SMILES c1cc(c(c(c1c2cc(c(c(c2Cl)Cl)O)Cl)Cl)Cl)Cl

Canonical_SMILES Clc1c(Cl)ccc(c1Cl)c1cc(Cl)c(c(c1Cl)Cl)O

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

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

AuxInfo 1/0/N:1,2,3,4,5,7,8,9,10,12,11,6,14,15,16,17,19,18,13/rA:23nCCCCCCCCCCCCOClClClClClClHHHH/rB:d1;;s1;d3s4;;s2;s3d6;d4;s5;s6d10;d7s9;s6;s7;s8;s9;s10;s11;s12;s1;s2;s3;s13;/rC:;-.8675,.4975,0;1.7328,-1.0038,0;.8675,.4975,0;1.7328,-.0038,0;3.4679,-1.0087,0;-.8675,1.5027,0;2.5959,-1.5088,0;.8675,1.5027,0;2.6048,.4963,0;3.4768,-.0036,0;0,2.0104,0;4.331,-1.5138,0;-1.735,2.0001,0;2.5916,-2.5088,0;1.735,2.0001,0;2.6047,1.4963,0;4.3442,.4938,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.2991,-1.2525,0;4.7655,-1.2663,0;

Duplicates ChEBI34195

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34195.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34195.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34195.sdf

Formula	C₁₂H₄Cl₆O
MW	376.88
InChIKey	GBRSRHQBVBUJCF-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	-39.16862
PM7_Total_Energy_ev	-3424.35896
PM7_Electronic_Energy_ev	-20643.87484
PM7_Dipole_Debye	3.57371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.019
PM7_LUMO_Energy_ev	-1.312
PM7_COSMO_Area_square_ang	302.3
PM7_COSMO_Volue_cubic_ang	346.1
PM7_Electron_Affinity_ev	1.312
PM7_Ionization_Energy_ev	10.019
PM7_Energy_Gap_ev	8.707
PM7_Global_Hardness_ev	4.3535
PM7_Global_Softness_ev	0.22970024118525326
PM7_Chemical_Potential_ev	-5.6655
PM7_Electronigativity_ev	5.6655
PM7_Back_Donation_Energy_ev	-1.088375
PM7_Electrophilicity_ev	3.6864465659813943
OPENEYE_Name	2,3,6-trichloro-4-(2,3,4-trichlorophenyl)phenol
SMILES	c1cc(c(c(c1c2cc(c(c(c2Cl)Cl)O)Cl)Cl)Cl)Cl
Canonical_SMILES	Clc1c(Cl)ccc(c1Cl)c1cc(Cl)c(c(c1Cl)Cl)O
InChI	1/C12H4Cl6O/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)12(19)11(18)9(5)16/h1-3,19H
InChI_3D	1S/C12H4Cl6O/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)12(19)11(18)9(5)16/h1-3,19H
AuxInfo	1/0/N:1,2,3,4,5,7,8,9,10,12,11,6,14,15,16,17,19,18,13/rA:23nCCCCCCCCCCCCOClClClClClClHHHH/rB:d1;;s1;d3s4;;s2;s3d6;d4;s5;s6d10;d7s9;s6;s7;s8;s9;s10;s11;s12;s1;s2;s3;s13;/rC:;-.8675,.4975,0;1.7328,-1.0038,0;.8675,.4975,0;1.7328,-.0038,0;3.4679,-1.0087,0;-.8675,1.5027,0;2.5959,-1.5088,0;.8675,1.5027,0;2.6048,.4963,0;3.4768,-.0036,0;0,2.0104,0;4.331,-1.5138,0;-1.735,2.0001,0;2.5916,-2.5088,0;1.735,2.0001,0;2.6047,1.4963,0;4.3442,.4938,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.2991,-1.2525,0;4.7655,-1.2663,0;
Duplicates	ChEBI34195
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34195.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34195.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34195.sdf