CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13613 (11386)

Formula C₇H₄ClNOS

MW 185.63

InChIKey POPOYOKQQAEISW-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 2.243

PSA 61.1

MR 47.4557

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.84347

PM7_Total_Energy_ev -1838.80419

PM7_Electronic_Energy_ev -8570.66132

PM7_Dipole_Debye 2.42187

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.746

PM7_LUMO_Energy_ev -1.198

PM7_COSMO_Area_square_ang 183.79

PM7_COSMO_Volue_cubic_ang 185.85

PM7_Electron_Affinity_ev 1.198

PM7_Ionization_Energy_ev 8.746

PM7_Energy_Gap_ev 7.548

PM7_Global_Hardness_ev 3.774

PM7_Global_Softness_ev 0.2649708532061473

PM7_Chemical_Potential_ev -4.972

PM7_Electronigativity_ev 4.972

PM7_Back_Donation_Energy_ev -0.9435

PM7_Electrophilicity_ev 3.2751436142024377

OPENEYE_Name 6-chloro-1,2-benzothiazol-3-one

SMILES c1cc(cc2c1c(=O)[nH]s2)Cl

Canonical_SMILES Clc1ccc2c(c1)s[nH]c2=O

InChI 1/C7H4ClNOS/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)/f/h9H

InChI_3D 1S/C7H4ClNOS/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)

AuxInfo 1/1/N:2,1,3,6,4,5,7,11,8,9,10/F:m/rA:15nCCCCCCCNOSClHHHH/rB:d1;;s1;s3d4;s2d3;s4;s7;d7;s5s8;s6;s1;s2;s3;s8;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;3.0028,-1.2637,0;2.6938,1.3168,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;3.7858,.5022,0;

Duplicates DB13613

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13613.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13613.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13613.sdf

Formula	C₇H₄ClNOS
MW	185.63
InChIKey	POPOYOKQQAEISW-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	2.243
PSA	61.1
MR	47.4557
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.84347
PM7_Total_Energy_ev	-1838.80419
PM7_Electronic_Energy_ev	-8570.66132
PM7_Dipole_Debye	2.42187
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.746
PM7_LUMO_Energy_ev	-1.198
PM7_COSMO_Area_square_ang	183.79
PM7_COSMO_Volue_cubic_ang	185.85
PM7_Electron_Affinity_ev	1.198
PM7_Ionization_Energy_ev	8.746
PM7_Energy_Gap_ev	7.548
PM7_Global_Hardness_ev	3.774
PM7_Global_Softness_ev	0.2649708532061473
PM7_Chemical_Potential_ev	-4.972
PM7_Electronigativity_ev	4.972
PM7_Back_Donation_Energy_ev	-0.9435
PM7_Electrophilicity_ev	3.2751436142024377
OPENEYE_Name	6-chloro-1,2-benzothiazol-3-one
SMILES	c1cc(cc2c1c(=O)[nH]s2)Cl
Canonical_SMILES	Clc1ccc2c(c1)s[nH]c2=O
InChI	1/C7H4ClNOS/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)/f/h9H
InChI_3D	1S/C7H4ClNOS/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)
AuxInfo	1/1/N:2,1,3,6,4,5,7,11,8,9,10/F:m/rA:15nCCCCCCCNOSClHHHH/rB:d1;;s1;s3d4;s2d3;s4;s7;d7;s5s8;s6;s1;s2;s3;s8;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;3.0028,-1.2637,0;2.6938,1.3168,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;3.7858,.5022,0;
Duplicates	DB13613
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13613.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13613.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13613.sdf