CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28160 (8066)

Formula C₁₀H₅ClO₂

MW 192.6

InChIKey CCTJHVLTAJTPBV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.1883

PSA 34.14

MR 49.039

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.22575

PM7_Total_Energy_ev -2152.17527

PM7_Electronic_Energy_ev -10849.17676

PM7_Dipole_Debye 2.89941

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.569

PM7_LUMO_Energy_ev -2.122

PM7_COSMO_Area_square_ang 195.94

PM7_COSMO_Volue_cubic_ang 203.22

PM7_Electron_Affinity_ev 2.122

PM7_Ionization_Energy_ev 10.569

PM7_Energy_Gap_ev 8.447

PM7_Global_Hardness_ev 4.2235

PM7_Global_Softness_ev 0.23677045104770925

PM7_Chemical_Potential_ev -6.3455

PM7_Electronigativity_ev 6.3455

PM7_Back_Donation_Energy_ev -1.055875

PM7_Electrophilicity_ev 4.7668249378477565

OPENEYE_Name 2-chloronaphthalene-1,4-dione

SMILES c1ccc2c(c1)C(=O)C=C(C2=O)Cl

Canonical_SMILES O=C1C=C(Cl)C(=O)c2c1cccc2

InChI 1/C10H5ClO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H

InChI_3D 1S/C10H5ClO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H

AuxInfo 1/0/N:1,2,3,4,7,5,6,10,8,9,13,11,12/rA:18nCCCCCCCCCCOOClHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d7s9;d8;d9;s10;s1;s2;s3;s4;s7;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;

Duplicates ChEBI28160

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28160.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28160.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28160.sdf

Formula	C₁₀H₅ClO₂
MW	192.6
InChIKey	CCTJHVLTAJTPBV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.1883
PSA	34.14
MR	49.039
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.22575
PM7_Total_Energy_ev	-2152.17527
PM7_Electronic_Energy_ev	-10849.17676
PM7_Dipole_Debye	2.89941
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.569
PM7_LUMO_Energy_ev	-2.122
PM7_COSMO_Area_square_ang	195.94
PM7_COSMO_Volue_cubic_ang	203.22
PM7_Electron_Affinity_ev	2.122
PM7_Ionization_Energy_ev	10.569
PM7_Energy_Gap_ev	8.447
PM7_Global_Hardness_ev	4.2235
PM7_Global_Softness_ev	0.23677045104770925
PM7_Chemical_Potential_ev	-6.3455
PM7_Electronigativity_ev	6.3455
PM7_Back_Donation_Energy_ev	-1.055875
PM7_Electrophilicity_ev	4.7668249378477565
OPENEYE_Name	2-chloronaphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C=C(C2=O)Cl
Canonical_SMILES	O=C1C=C(Cl)C(=O)c2c1cccc2
InChI	1/C10H5ClO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H
InChI_3D	1S/C10H5ClO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H
AuxInfo	1/0/N:1,2,3,4,7,5,6,10,8,9,13,11,12/rA:18nCCCCCCCCCCOOClHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d7s9;d8;d9;s10;s1;s2;s3;s4;s7;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;
Duplicates	ChEBI28160
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28160.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28160.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28160.sdf