CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03302 (3579)

Formula C₈H₂Cl₄O₂

MW 271.91

InChIKey NMWKWBPNKPGATC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 3.9706

PSA 26.3

MR 55.8065

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.11292

PM7_Total_Energy_ev -2667.20972

PM7_Electronic_Energy_ev -13511.49493

PM7_Dipole_Debye 3.13806

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.378

PM7_LUMO_Energy_ev -1.971

PM7_COSMO_Area_square_ang 221.62

PM7_COSMO_Volue_cubic_ang 239.82

PM7_Electron_Affinity_ev 1.971

PM7_Ionization_Energy_ev 10.378

PM7_Energy_Gap_ev 8.407

PM7_Global_Hardness_ev 4.2035

PM7_Global_Softness_ev 0.23789699060306888

PM7_Chemical_Potential_ev -6.1745

PM7_Electronigativity_ev 6.1745

PM7_Back_Donation_Energy_ev -1.050875

PM7_Electrophilicity_ev 4.534845991435708

OPENEYE_Name 4,5,6,7-tetrachloro-3~{H}-isobenzofuran-1-one

SMILES c12c(c(c(c(c1Cl)Cl)Cl)Cl)COC2=O

Canonical_SMILES O=C1OCc2c1c(Cl)c(Cl)c(c2Cl)Cl

InChI 1/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2

InChI_3D 1S/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2

AuxInfo 1/0/N:8,2,1,4,3,6,5,7,12,11,14,13,9,10/rA:16nCCCCCCCCOOClClClClHH/rB:d1;s1;s2;d3;d4s5;s1;s2;d7;s7s8;s3;s4;s5;s6;s8;s8;/rC:1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;.868,1.5137,0;;0,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;3.0028,-1.2637,0;3.2858,.5022,0;.8674,-1.4979,0;.868,2.5137,0;-.8653,-.5012,0;-.8675,1.5033,0;2.4905,1.7736,0;3.1268,1.5668,0;

Duplicates DB03302

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03302.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03302.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03302.sdf

Formula	C₈H₂Cl₄O₂
MW	271.91
InChIKey	NMWKWBPNKPGATC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	3.9706
PSA	26.3
MR	55.8065
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.11292
PM7_Total_Energy_ev	-2667.20972
PM7_Electronic_Energy_ev	-13511.49493
PM7_Dipole_Debye	3.13806
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.378
PM7_LUMO_Energy_ev	-1.971
PM7_COSMO_Area_square_ang	221.62
PM7_COSMO_Volue_cubic_ang	239.82
PM7_Electron_Affinity_ev	1.971
PM7_Ionization_Energy_ev	10.378
PM7_Energy_Gap_ev	8.407
PM7_Global_Hardness_ev	4.2035
PM7_Global_Softness_ev	0.23789699060306888
PM7_Chemical_Potential_ev	-6.1745
PM7_Electronigativity_ev	6.1745
PM7_Back_Donation_Energy_ev	-1.050875
PM7_Electrophilicity_ev	4.534845991435708
OPENEYE_Name	4,5,6,7-tetrachloro-3~{H}-isobenzofuran-1-one
SMILES	c12c(c(c(c(c1Cl)Cl)Cl)Cl)COC2=O
Canonical_SMILES	O=C1OCc2c1c(Cl)c(Cl)c(c2Cl)Cl
InChI	1/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2
InChI_3D	1S/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2
AuxInfo	1/0/N:8,2,1,4,3,6,5,7,12,11,14,13,9,10/rA:16nCCCCCCCCOOClClClClHH/rB:d1;s1;s2;d3;d4s5;s1;s2;d7;s7s8;s3;s4;s5;s6;s8;s8;/rC:1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;.868,1.5137,0;;0,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;3.0028,-1.2637,0;3.2858,.5022,0;.8674,-1.4979,0;.868,2.5137,0;-.8653,-.5012,0;-.8675,1.5033,0;2.4905,1.7736,0;3.1268,1.5668,0;
Duplicates	DB03302
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03302.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03302.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03302.sdf