CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7087_t0 (3238)

Formula C₁₀H₇Cl₂NO₂

MW 244.08

InChIKey CFZLNRGUBAVQNO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.7118

PSA 37.38

MR 61.504

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.36675

PM7_Total_Energy_ev -2633.64109

PM7_Electronic_Energy_ev -14573.07013

PM7_Dipole_Debye 3.75986

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.937

PM7_LUMO_Energy_ev -0.865

PM7_COSMO_Area_square_ang 236.84

PM7_COSMO_Volue_cubic_ang 248.66

PM7_Electron_Affinity_ev 0.865

PM7_Ionization_Energy_ev 9.937

PM7_Energy_Gap_ev 9.072

PM7_Global_Hardness_ev 4.536

PM7_Global_Softness_ev 0.2204585537918871

PM7_Chemical_Potential_ev -5.401

PM7_Electronigativity_ev 5.401

PM7_Back_Donation_Energy_ev -1.134

PM7_Electrophilicity_ev 3.2154763007054674

OPENEYE_Name 1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione

SMILES c1c(cc(cc1Cl)Cl)N2C(=O)CCC2=O

Canonical_SMILES O=C1CCC(=O)N1c1cc(Cl)cc(c1)Cl

InChI 1/C10H7Cl2NO2/c11-6-3-7(12)5-8(4-6)13-9(14)1-2-10(13)15/h3-5H,1-2H2

InChI_3D 1S/C10H7Cl2NO2/c11-6-3-7(12)5-8(4-6)13-9(14)1-2-10(13)15/h3-5H,1-2H2

AuxInfo 1/0/N:9,10,3,1,2,5,6,4,7,8,14,15,11,12,13/E:(1,2)(4,5)(6,7)(9,10)(11,12)(14,15)/rA:22nCCCCCCCCCCNOOClClHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s7;s8s9;s4s7s8;d7;d8;s5;s6;s1;s2;s3;s9;s9;s10;s10;/rC:1.3638,3.0452,0;-.3713,3.0451,0;.4961,4.5478,0;.4993,2.5426,0;1.3667,4.0452,0;-.3773,4.0503,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.2334,4.544,0;-1.2434,4.5502,0;1.7969,2.7952,0;-.8036,2.7938,0;.4975,5.0478,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;

Duplicates ChEBI7087_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7087_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7087_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7087_t0.sdf

Formula	C₁₀H₇Cl₂NO₂
MW	244.08
InChIKey	CFZLNRGUBAVQNO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.7118
PSA	37.38
MR	61.504
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.36675
PM7_Total_Energy_ev	-2633.64109
PM7_Electronic_Energy_ev	-14573.07013
PM7_Dipole_Debye	3.75986
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.937
PM7_LUMO_Energy_ev	-0.865
PM7_COSMO_Area_square_ang	236.84
PM7_COSMO_Volue_cubic_ang	248.66
PM7_Electron_Affinity_ev	0.865
PM7_Ionization_Energy_ev	9.937
PM7_Energy_Gap_ev	9.072
PM7_Global_Hardness_ev	4.536
PM7_Global_Softness_ev	0.2204585537918871
PM7_Chemical_Potential_ev	-5.401
PM7_Electronigativity_ev	5.401
PM7_Back_Donation_Energy_ev	-1.134
PM7_Electrophilicity_ev	3.2154763007054674
OPENEYE_Name	1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
SMILES	c1c(cc(cc1Cl)Cl)N2C(=O)CCC2=O
Canonical_SMILES	O=C1CCC(=O)N1c1cc(Cl)cc(c1)Cl
InChI	1/C10H7Cl2NO2/c11-6-3-7(12)5-8(4-6)13-9(14)1-2-10(13)15/h3-5H,1-2H2
InChI_3D	1S/C10H7Cl2NO2/c11-6-3-7(12)5-8(4-6)13-9(14)1-2-10(13)15/h3-5H,1-2H2
AuxInfo	1/0/N:9,10,3,1,2,5,6,4,7,8,14,15,11,12,13/E:(1,2)(4,5)(6,7)(9,10)(11,12)(14,15)/rA:22nCCCCCCCCCCNOOClClHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s7;s8s9;s4s7s8;d7;d8;s5;s6;s1;s2;s3;s9;s9;s10;s10;/rC:1.3638,3.0452,0;-.3713,3.0451,0;.4961,4.5478,0;.4993,2.5426,0;1.3667,4.0452,0;-.3773,4.0503,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.2334,4.544,0;-1.2434,4.5502,0;1.7969,2.7952,0;-.8036,2.7938,0;.4975,5.0478,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;
Duplicates	ChEBI7087_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7087_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7087_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7087_t0.sdf