CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34198 (10753)

Formula C₁₂H₄Cl₆O

MW 376.88

InChIKey RKIONRVDQIIZMY-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 -45.40661

PM7_Total_Energy_ev -3424.57032

PM7_Electronic_Energy_ev -21164.82345

PM7_Dipole_Debye 2.76998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.869

PM7_LUMO_Energy_ev -1.192

PM7_COSMO_Area_square_ang 292.66

PM7_COSMO_Volue_cubic_ang 350.57

PM7_Electron_Affinity_ev 1.192

PM7_Ionization_Energy_ev 9.869

PM7_Energy_Gap_ev 8.677

PM7_Global_Hardness_ev 4.3385

PM7_Global_Softness_ev 0.23049441051054512

PM7_Chemical_Potential_ev -5.5305

PM7_Electronigativity_ev 5.5305

PM7_Back_Donation_Energy_ev -1.084625

PM7_Electrophilicity_ev 3.5250006050478278

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

SMILES c1cc(c(c(c1Cl)c2c(cc(c(c2Cl)Cl)O)Cl)Cl)Cl

Canonical_SMILES Oc1cc(Cl)c(c(c1Cl)Cl)c1c(Cl)ccc(c1Cl)Cl

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

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

AuxInfo 1/0/N:1,2,3,7,8,9,6,4,5,10,12,11,14,15,16,17,19,18,13/rA:23nCCCCCCCCCCCCOClClClClClClHHHH/rB:d1;;;s4;d3;s1d4;s2;s3d5;s4d8;s5;s6d11;s6;s7;s8;s9;s10;s11;s12;s1;s2;s3;s13;/rC:;-.8675,.4975,0;2.6047,3.5014,0;.8675,1.5027,0;1.735,2.0001,0;3.4745,2.9975,0;.8675,.4975,0;-.8675,1.5027,0;1.7394,3.0002,0;0,2.0104,0;2.6048,1.4962,0;3.4789,1.9924,0;4.3398,3.4987,0;1.7328,-.0038,0;-1.735,2.0001,0;.8741,3.5015,0;0,3.0104,0;2.6003,.4962,0;4.3442,1.4911,0;0,-.5,0;-1.3001,.2469,0;2.6048,4.0014,0;4.3391,3.9987,0;

Duplicates ChEBI34198

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34198.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34198.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34198.sdf

Formula	C₁₂H₄Cl₆O
MW	376.88
InChIKey	RKIONRVDQIIZMY-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	-45.40661
PM7_Total_Energy_ev	-3424.57032
PM7_Electronic_Energy_ev	-21164.82345
PM7_Dipole_Debye	2.76998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.869
PM7_LUMO_Energy_ev	-1.192
PM7_COSMO_Area_square_ang	292.66
PM7_COSMO_Volue_cubic_ang	350.57
PM7_Electron_Affinity_ev	1.192
PM7_Ionization_Energy_ev	9.869
PM7_Energy_Gap_ev	8.677
PM7_Global_Hardness_ev	4.3385
PM7_Global_Softness_ev	0.23049441051054512
PM7_Chemical_Potential_ev	-5.5305
PM7_Electronigativity_ev	5.5305
PM7_Back_Donation_Energy_ev	-1.084625
PM7_Electrophilicity_ev	3.5250006050478278
OPENEYE_Name	2,3,5-trichloro-4-(2,3,6-trichlorophenyl)phenol
SMILES	c1cc(c(c(c1Cl)c2c(cc(c(c2Cl)Cl)O)Cl)Cl)Cl
Canonical_SMILES	Oc1cc(Cl)c(c(c1Cl)Cl)c1c(Cl)ccc(c1Cl)Cl
InChI	1/C12H4Cl6O/c13-4-1-2-5(14)10(16)8(4)9-6(15)3-7(19)11(17)12(9)18/h1-3,19H
InChI_3D	1S/C12H4Cl6O/c13-4-1-2-5(14)10(16)8(4)9-6(15)3-7(19)11(17)12(9)18/h1-3,19H
AuxInfo	1/0/N:1,2,3,7,8,9,6,4,5,10,12,11,14,15,16,17,19,18,13/rA:23nCCCCCCCCCCCCOClClClClClClHHHH/rB:d1;;;s4;d3;s1d4;s2;s3d5;s4d8;s5;s6d11;s6;s7;s8;s9;s10;s11;s12;s1;s2;s3;s13;/rC:;-.8675,.4975,0;2.6047,3.5014,0;.8675,1.5027,0;1.735,2.0001,0;3.4745,2.9975,0;.8675,.4975,0;-.8675,1.5027,0;1.7394,3.0002,0;0,2.0104,0;2.6048,1.4962,0;3.4789,1.9924,0;4.3398,3.4987,0;1.7328,-.0038,0;-1.735,2.0001,0;.8741,3.5015,0;0,3.0104,0;2.6003,.4962,0;4.3442,1.4911,0;0,-.5,0;-1.3001,.2469,0;2.6048,4.0014,0;4.3391,3.9987,0;
Duplicates	ChEBI34198
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34198.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34198.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34198.sdf