CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34199 (10754)

Formula C₁₂H₄Cl₆

MW 360.88

InChIKey FZFUUSROAHKTTF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 7.52

logP 7.274

PSA 0

MR 81.938

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.77308

PM7_Total_Energy_ev -3129.27078

PM7_Electronic_Energy_ev -19087.05449

PM7_Dipole_Debye 1.87043

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.98

PM7_LUMO_Energy_ev -1.148

PM7_COSMO_Area_square_ang 284.02

PM7_COSMO_Volue_cubic_ang 340.39

PM7_Electron_Affinity_ev 1.148

PM7_Ionization_Energy_ev 9.98

PM7_Energy_Gap_ev 8.832

PM7_Global_Hardness_ev 4.416

PM7_Global_Softness_ev 0.22644927536231885

PM7_Chemical_Potential_ev -5.564

PM7_Electronigativity_ev 5.564

PM7_Back_Donation_Energy_ev -1.104

PM7_Electrophilicity_ev 3.5052192028985507

OPENEYE_Name 1,2,4-trichloro-3-(2,3,6-trichlorophenyl)benzene

SMILES c1cc(c(c(c1Cl)c2c(ccc(c2Cl)Cl)Cl)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1c1c(Cl)ccc(c1Cl)Cl)Cl)Cl

InChI 1/C12H4Cl6/c13-5-1-3-7(15)11(17)9(5)10-6(14)2-4-8(16)12(10)18/h1-4H

InChI_3D 1S/C12H4Cl6/c13-5-1-3-7(15)11(17)9(5)10-6(14)2-4-8(16)12(10)18/h1-4H

AuxInfo 1/0/N:1,2,3,4,7,8,9,10,5,6,11,12,13,14,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:22nCCCCCCCCCCCCClClClClClClHHHH/rB:;d1;d2;;s5;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;/rC:;2.6025,3.5028,0;-.8675,.4975,0;3.47,3.0053,0;.8675,1.5027,0;1.735,2.0001,0;.8675,.4975,0;1.735,3.0053,0;-.8675,1.5027,0;3.47,2.0001,0;0,2.0104,0;2.6025,1.4924,0;1.7328,-.0038,0;.8697,3.5066,0;-1.735,2.0001,0;4.3375,1.5027,0;0,3.0104,0;2.6025,.4924,0;0,-.5,0;2.6025,4.0028,0;-1.3001,.2469,0;3.9026,3.256,0;

Duplicates ChEBI34199

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34199.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34199.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34199.sdf

Formula	C₁₂H₄Cl₆
MW	360.88
InChIKey	FZFUUSROAHKTTF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	7.52
logP	7.274
PSA	0
MR	81.938
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.77308
PM7_Total_Energy_ev	-3129.27078
PM7_Electronic_Energy_ev	-19087.05449
PM7_Dipole_Debye	1.87043
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.98
PM7_LUMO_Energy_ev	-1.148
PM7_COSMO_Area_square_ang	284.02
PM7_COSMO_Volue_cubic_ang	340.39
PM7_Electron_Affinity_ev	1.148
PM7_Ionization_Energy_ev	9.98
PM7_Energy_Gap_ev	8.832
PM7_Global_Hardness_ev	4.416
PM7_Global_Softness_ev	0.22644927536231885
PM7_Chemical_Potential_ev	-5.564
PM7_Electronigativity_ev	5.564
PM7_Back_Donation_Energy_ev	-1.104
PM7_Electrophilicity_ev	3.5052192028985507
OPENEYE_Name	1,2,4-trichloro-3-(2,3,6-trichlorophenyl)benzene
SMILES	c1cc(c(c(c1Cl)c2c(ccc(c2Cl)Cl)Cl)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1c1c(Cl)ccc(c1Cl)Cl)Cl)Cl
InChI	1/C12H4Cl6/c13-5-1-3-7(15)11(17)9(5)10-6(14)2-4-8(16)12(10)18/h1-4H
InChI_3D	1S/C12H4Cl6/c13-5-1-3-7(15)11(17)9(5)10-6(14)2-4-8(16)12(10)18/h1-4H
AuxInfo	1/0/N:1,2,3,4,7,8,9,10,5,6,11,12,13,14,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:22nCCCCCCCCCCCCClClClClClClHHHH/rB:;d1;d2;;s5;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;/rC:;2.6025,3.5028,0;-.8675,.4975,0;3.47,3.0053,0;.8675,1.5027,0;1.735,2.0001,0;.8675,.4975,0;1.735,3.0053,0;-.8675,1.5027,0;3.47,2.0001,0;0,2.0104,0;2.6025,1.4924,0;1.7328,-.0038,0;.8697,3.5066,0;-1.735,2.0001,0;4.3375,1.5027,0;0,3.0104,0;2.6025,.4924,0;0,-.5,0;2.6025,4.0028,0;-1.3001,.2469,0;3.9026,3.256,0;
Duplicates	ChEBI34199
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34199.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34199.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34199.sdf