CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04459 (4773)

Formula C₉H₄Cl₂O₂

MW 215.04

InChIKey SUGXUUGGLDCZKB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 18

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 3.1

logP 3.0998

PSA 30.21

MR 52.504

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.01072

PM7_Total_Energy_ev -2282.78649

PM7_Electronic_Energy_ev -11381.7965

PM7_Dipole_Debye 3.57556

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.723

PM7_LUMO_Energy_ev -1.331

PM7_COSMO_Area_square_ang 202.5

PM7_COSMO_Volue_cubic_ang 211.32

PM7_Electron_Affinity_ev 1.331

PM7_Ionization_Energy_ev 9.723

PM7_Energy_Gap_ev 8.392

PM7_Global_Hardness_ev 4.196

PM7_Global_Softness_ev 0.23832221163012393

PM7_Chemical_Potential_ev -5.527

PM7_Electronigativity_ev 5.527

PM7_Back_Donation_Energy_ev -1.049

PM7_Electrophilicity_ev 3.640101167778837

OPENEYE_Name 3,4-dichloroisochromen-1-one

SMILES c1ccc2c(c1)c(c(oc2=O)Cl)Cl

Canonical_SMILES Clc1oc(=O)c2c(c1Cl)cccc2

InChI 1/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H

InChI_3D 1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,8,12,13,10,11/rA:17nCCCCCCCCCOOClClHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;d8;s8s9;s7;s9;s1;s2;s3;s4;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;2.6051,2.5109,0;3.4774,1.0034,0;2.5998,-1.5032,0;4.3408,-.5059,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;

Duplicates DB04459

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04459.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04459.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04459.sdf

Formula	C₉H₄Cl₂O₂
MW	215.04
InChIKey	SUGXUUGGLDCZKB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	18
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	3.1
logP	3.0998
PSA	30.21
MR	52.504
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.01072
PM7_Total_Energy_ev	-2282.78649
PM7_Electronic_Energy_ev	-11381.7965
PM7_Dipole_Debye	3.57556
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.723
PM7_LUMO_Energy_ev	-1.331
PM7_COSMO_Area_square_ang	202.5
PM7_COSMO_Volue_cubic_ang	211.32
PM7_Electron_Affinity_ev	1.331
PM7_Ionization_Energy_ev	9.723
PM7_Energy_Gap_ev	8.392
PM7_Global_Hardness_ev	4.196
PM7_Global_Softness_ev	0.23832221163012393
PM7_Chemical_Potential_ev	-5.527
PM7_Electronigativity_ev	5.527
PM7_Back_Donation_Energy_ev	-1.049
PM7_Electrophilicity_ev	3.640101167778837
OPENEYE_Name	3,4-dichloroisochromen-1-one
SMILES	c1ccc2c(c1)c(c(oc2=O)Cl)Cl
Canonical_SMILES	Clc1oc(=O)c2c(c1Cl)cccc2
InChI	1/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
InChI_3D	1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,8,12,13,10,11/rA:17nCCCCCCCCCOOClClHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;d8;s8s9;s7;s9;s1;s2;s3;s4;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;2.6051,2.5109,0;3.4774,1.0034,0;2.5998,-1.5032,0;4.3408,-.5059,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;
Duplicates	DB04459
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04459.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04459.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04459.sdf