CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184738 (99441)

Formula C₄HCl₂NO₂

MW 165.96

InChIKey KVBAKSQRUXXHCK-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 0.6608

PSA 46.17

MR 35.4627

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.58256

PM7_Total_Energy_ev -1814.4344

PM7_Electronic_Energy_ev -7013.65579

PM7_Dipole_Debye 0.11112

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.733

PM7_LUMO_Energy_ev -2.274

PM7_COSMO_Area_square_ang 155.14

PM7_COSMO_Volue_cubic_ang 149.54

PM7_Electron_Affinity_ev 2.274

PM7_Ionization_Energy_ev 10.733

PM7_Energy_Gap_ev 8.459

PM7_Global_Hardness_ev 4.2295

PM7_Global_Softness_ev 0.23643456673365645

PM7_Chemical_Potential_ev -6.5035

PM7_Electronigativity_ev 6.5035

PM7_Back_Donation_Energy_ev -1.057375

PM7_Electrophilicity_ev 5.000060556803405

OPENEYE_Name 3,4-dichloropyrrole-2,5-dione

SMILES C1(=C(C(=O)NC1=O)Cl)Cl

Canonical_SMILES O=C1NC(=O)C(=C1Cl)Cl

InChI 1/C4HCl2NO2/c5-1-2(6)4(9)7-3(1)8/h(H,7,8,9)/f/h7H

InChI_3D 1S/C4HCl2NO2/c5-1-2(6)4(9)7-3(1)8/h(H,7,8,9)

AuxInfo 1/1/N:1,2,3,4,8,9,5,6,7/E:(1,2)(3,4)(5,6)(8,9)/F:m/E:m/rA:10nCCCCNOOClClH/rB:d1;s1;s2;s3s4;d3;d4;s1;s2;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.5888,-.8082,0;1.5883,-.8097,0;.5,2.0426,0;

Duplicates ChEBI184738

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184738.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184738.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184738.sdf

Formula	C₄HCl₂NO₂
MW	165.96
InChIKey	KVBAKSQRUXXHCK-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	0.6608
PSA	46.17
MR	35.4627
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.58256
PM7_Total_Energy_ev	-1814.4344
PM7_Electronic_Energy_ev	-7013.65579
PM7_Dipole_Debye	0.11112
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.733
PM7_LUMO_Energy_ev	-2.274
PM7_COSMO_Area_square_ang	155.14
PM7_COSMO_Volue_cubic_ang	149.54
PM7_Electron_Affinity_ev	2.274
PM7_Ionization_Energy_ev	10.733
PM7_Energy_Gap_ev	8.459
PM7_Global_Hardness_ev	4.2295
PM7_Global_Softness_ev	0.23643456673365645
PM7_Chemical_Potential_ev	-6.5035
PM7_Electronigativity_ev	6.5035
PM7_Back_Donation_Energy_ev	-1.057375
PM7_Electrophilicity_ev	5.000060556803405
OPENEYE_Name	3,4-dichloropyrrole-2,5-dione
SMILES	C1(=C(C(=O)NC1=O)Cl)Cl
Canonical_SMILES	O=C1NC(=O)C(=C1Cl)Cl
InChI	1/C4HCl2NO2/c5-1-2(6)4(9)7-3(1)8/h(H,7,8,9)/f/h7H
InChI_3D	1S/C4HCl2NO2/c5-1-2(6)4(9)7-3(1)8/h(H,7,8,9)
AuxInfo	1/1/N:1,2,3,4,8,9,5,6,7/E:(1,2)(3,4)(5,6)(8,9)/F:m/E:m/rA:10nCCCCNOOClClH/rB:d1;s1;s2;s3s4;d3;d4;s1;s2;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.5888,-.8082,0;1.5883,-.8097,0;.5,2.0426,0;
Duplicates	ChEBI184738
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184738.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184738.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184738.sdf