CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34664 (11150)

Formula C₁₀H₆Cl₄O₄

MW 331.97

InChIKey NPOJQCVWMSKXDN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 3.8734

PSA 52.6

MR 69.041

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.74696

PM7_Total_Energy_ev -3557.78636

PM7_Electronic_Energy_ev -21006.31161

PM7_Dipole_Debye 3.62227

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.201

PM7_LUMO_Energy_ev -1.832

PM7_COSMO_Area_square_ang 279.91

PM7_COSMO_Volue_cubic_ang 317.51

PM7_Electron_Affinity_ev 1.832

PM7_Ionization_Energy_ev 10.201

PM7_Energy_Gap_ev 8.369

PM7_Global_Hardness_ev 4.1845

PM7_Global_Softness_ev 0.2389771776795316

PM7_Chemical_Potential_ev -6.0165

PM7_Electronigativity_ev 6.0165

PM7_Back_Donation_Energy_ev -1.046125

PM7_Electrophilicity_ev 4.3252804695901546

OPENEYE_Name dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate

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

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

InChI 1/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3

InChI_3D 1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3

AuxInfo 1/0/N:9,10,1,2,3,4,5,6,7,8,15,16,17,18,11,12,13,14/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)/rA:24nCCCCCCCCCCOOOOClClClClHHHHHH/rB:;d1;s1;d2s3;s2d4;s1;s2;;;d7;d8;s7s9;s8s10;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;/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;-3.4648,-.0063,0;2.6054,3.4976,0;-1.7313,-1.0038,0;2.5995,1.4976,0;-2.5995,.495,0;1.7379,3.0001,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-3.7155,.4264,0;-3.2142,-.4389,0;-3.8975,-.2569,0;2.8542,3.0638,0;2.3567,3.9313,0;3.0392,3.7463,0;

Duplicates ChEBI34664

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34664.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34664.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34664.sdf

Formula	C₁₀H₆Cl₄O₄
MW	331.97
InChIKey	NPOJQCVWMSKXDN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	3.8734
PSA	52.6
MR	69.041
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.74696
PM7_Total_Energy_ev	-3557.78636
PM7_Electronic_Energy_ev	-21006.31161
PM7_Dipole_Debye	3.62227
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.201
PM7_LUMO_Energy_ev	-1.832
PM7_COSMO_Area_square_ang	279.91
PM7_COSMO_Volue_cubic_ang	317.51
PM7_Electron_Affinity_ev	1.832
PM7_Ionization_Energy_ev	10.201
PM7_Energy_Gap_ev	8.369
PM7_Global_Hardness_ev	4.1845
PM7_Global_Softness_ev	0.2389771776795316
PM7_Chemical_Potential_ev	-6.0165
PM7_Electronigativity_ev	6.0165
PM7_Back_Donation_Energy_ev	-1.046125
PM7_Electrophilicity_ev	4.3252804695901546
OPENEYE_Name	dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate
SMILES	c1(c(c(c(c(c1Cl)Cl)C(=O)OC)Cl)Cl)C(=O)OC
Canonical_SMILES	COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC
InChI	1/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3
InChI_3D	1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3
AuxInfo	1/0/N:9,10,1,2,3,4,5,6,7,8,15,16,17,18,11,12,13,14/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)/rA:24nCCCCCCCCCCOOOOClClClClHHHHHH/rB:;d1;s1;d2s3;s2d4;s1;s2;;;d7;d8;s7s9;s8s10;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;/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;-3.4648,-.0063,0;2.6054,3.4976,0;-1.7313,-1.0038,0;2.5995,1.4976,0;-2.5995,.495,0;1.7379,3.0001,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-3.7155,.4264,0;-3.2142,-.4389,0;-3.8975,-.2569,0;2.8542,3.0638,0;2.3567,3.9313,0;3.0392,3.7463,0;
Duplicates	ChEBI34664
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34664.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34664.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34664.sdf