CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179164 (95207)

Formula C₈H₂Cl₄O₄

MW 303.91

InChIKey KZCBXHSWMMIEQU-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.6966

PSA 74.6

MR 60.4006

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.46414

PM7_Total_Energy_ev -3258.63182

PM7_Electronic_Energy_ev -17294.47199

PM7_Dipole_Debye 2.41081

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.386

PM7_LUMO_Energy_ev -2.041

PM7_COSMO_Area_square_ang 243.74

PM7_COSMO_Volue_cubic_ang 270.44

PM7_Electron_Affinity_ev 2.041

PM7_Ionization_Energy_ev 10.386

PM7_Energy_Gap_ev 8.345

PM7_Global_Hardness_ev 4.1725

PM7_Global_Softness_ev 0.2396644697423607

PM7_Chemical_Potential_ev -6.2135

PM7_Electronigativity_ev 6.2135

PM7_Back_Donation_Energy_ev -1.043125

PM7_Electrophilicity_ev 4.626432863990414

OPENEYE_Name 2,3,5,6-tetrachloroterephthalic acid

SMILES c1(c(c(c(c(c1Cl)Cl)C(=O)O)Cl)Cl)C(=O)O

Canonical_SMILES OC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O

InChI 1/C8H2Cl4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C8H2Cl4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,13,14,15,16,9,11,10,12/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14,15,16)/gE:(1,2)/F:1,2,3,4,5,6,7,8,13,14,15,16,11,9,12,10/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,15)(14,16)/rA:18nCCCCCCCCOOOOClClClClHH/rB:;d1;s1;d2s3;s2d4;s1;s2;d7;d8;s7;s8;s3;s4;s5;s6;s11;s12;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.735,2.0001,0;-2.5995,.495,0;2.5995,1.4976,0;-1.7313,-1.0038,0;1.7379,3.0001,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-2.164,-1.2544,0;2.1717,3.2489,0;

Duplicates ChEBI179164

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179164.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179164.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179164.sdf

Formula	C₈H₂Cl₄O₄
MW	303.91
InChIKey	KZCBXHSWMMIEQU-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.6966
PSA	74.6
MR	60.4006
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.46414
PM7_Total_Energy_ev	-3258.63182
PM7_Electronic_Energy_ev	-17294.47199
PM7_Dipole_Debye	2.41081
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.386
PM7_LUMO_Energy_ev	-2.041
PM7_COSMO_Area_square_ang	243.74
PM7_COSMO_Volue_cubic_ang	270.44
PM7_Electron_Affinity_ev	2.041
PM7_Ionization_Energy_ev	10.386
PM7_Energy_Gap_ev	8.345
PM7_Global_Hardness_ev	4.1725
PM7_Global_Softness_ev	0.2396644697423607
PM7_Chemical_Potential_ev	-6.2135
PM7_Electronigativity_ev	6.2135
PM7_Back_Donation_Energy_ev	-1.043125
PM7_Electrophilicity_ev	4.626432863990414
OPENEYE_Name	2,3,5,6-tetrachloroterephthalic acid
SMILES	c1(c(c(c(c(c1Cl)Cl)C(=O)O)Cl)Cl)C(=O)O
Canonical_SMILES	OC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O
InChI	1/C8H2Cl4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C8H2Cl4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,13,14,15,16,9,11,10,12/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14,15,16)/gE:(1,2)/F:1,2,3,4,5,6,7,8,13,14,15,16,11,9,12,10/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,15)(14,16)/rA:18nCCCCCCCCOOOOClClClClHH/rB:;d1;s1;d2s3;s2d4;s1;s2;d7;d8;s7;s8;s3;s4;s5;s6;s11;s12;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.735,2.0001,0;-2.5995,.495,0;2.5995,1.4976,0;-1.7313,-1.0038,0;1.7379,3.0001,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-2.164,-1.2544,0;2.1717,3.2489,0;
Duplicates	ChEBI179164
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179164.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179164.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179164.sdf