CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178126 (94284)

Formula C₅H₃Cl₂NO₂

MW 179.99

InChIKey SKOPRFQCOBOZFB-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 13

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 0.79

logP 1.0509

PSA 46.17

MR 40.2697

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.25279

PM7_Total_Energy_ev -1965.1497

PM7_Electronic_Energy_ev -8310.20831

PM7_Dipole_Debye 1.28596

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.815

PM7_LUMO_Energy_ev -1.473

PM7_COSMO_Area_square_ang 171.38

PM7_COSMO_Volue_cubic_ang 170.45

PM7_Electron_Affinity_ev 1.473

PM7_Ionization_Energy_ev 10.815

PM7_Energy_Gap_ev 9.342

PM7_Global_Hardness_ev 4.671

PM7_Global_Softness_ev 0.21408691928923143

PM7_Chemical_Potential_ev -6.144

PM7_Electronigativity_ev 6.144

PM7_Back_Donation_Energy_ev -1.16775

PM7_Electrophilicity_ev 4.040755298651252

OPENEYE_Name 3-(dichloromethylene)pyrrolidine-2,5-dione

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

Canonical_SMILES O=C1NC(=O)C(=C(Cl)Cl)C1

InChI 1/C5H3Cl2NO2/c6-4(7)2-1-3(9)8-5(2)10/h1H2,(H,8,9,10)/f/h8H

InChI_3D 1S/C5H3Cl2NO2/c6-4(7)2-1-3(9)8-5(2)10/h1H2,(H,8,9,10)

AuxInfo 1/1/N:5,1,3,4,2,9,10,6,8,7/E:(6,7)/F:m/E:m/rA:13nCCCCCNOOClClHHH/rB:s1;;d1;s1s3;s2s3;d2;d3;s4;s4;s5;s5;s6;/rC:;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;1.0015,0,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.1833,-1.7223,0;-1.5832,-.7024,0;1.4904,-.1047,0;.9488,-.4972,0;.5,2.0426,0;

Duplicates ChEBI178126

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178126.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178126.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178126.sdf

Formula	C₅H₃Cl₂NO₂
MW	179.99
InChIKey	SKOPRFQCOBOZFB-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	13
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	0.79
logP	1.0509
PSA	46.17
MR	40.2697
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.25279
PM7_Total_Energy_ev	-1965.1497
PM7_Electronic_Energy_ev	-8310.20831
PM7_Dipole_Debye	1.28596
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.815
PM7_LUMO_Energy_ev	-1.473
PM7_COSMO_Area_square_ang	171.38
PM7_COSMO_Volue_cubic_ang	170.45
PM7_Electron_Affinity_ev	1.473
PM7_Ionization_Energy_ev	10.815
PM7_Energy_Gap_ev	9.342
PM7_Global_Hardness_ev	4.671
PM7_Global_Softness_ev	0.21408691928923143
PM7_Chemical_Potential_ev	-6.144
PM7_Electronigativity_ev	6.144
PM7_Back_Donation_Energy_ev	-1.16775
PM7_Electrophilicity_ev	4.040755298651252
OPENEYE_Name	3-(dichloromethylene)pyrrolidine-2,5-dione
SMILES	C1(=C(Cl)Cl)C(=O)NC(=O)C1
Canonical_SMILES	O=C1NC(=O)C(=C(Cl)Cl)C1
InChI	1/C5H3Cl2NO2/c6-4(7)2-1-3(9)8-5(2)10/h1H2,(H,8,9,10)/f/h8H
InChI_3D	1S/C5H3Cl2NO2/c6-4(7)2-1-3(9)8-5(2)10/h1H2,(H,8,9,10)
AuxInfo	1/1/N:5,1,3,4,2,9,10,6,8,7/E:(6,7)/F:m/E:m/rA:13nCCCCCNOOClClHHH/rB:s1;;d1;s1s3;s2s3;d2;d3;s4;s4;s5;s5;s6;/rC:;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;1.0015,0,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.1833,-1.7223,0;-1.5832,-.7024,0;1.4904,-.1047,0;.9488,-.4972,0;.5,2.0426,0;
Duplicates	ChEBI178126
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178126.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178126.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178126.sdf