CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14628 (11915)

Formula C₇H₄ClNO₂S

MW 201.63

InChIKey VBEJRJPHNPIURV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 0

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 3.06

logP 1.8907

PSA 54.88

MR 49.388

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.14511

PM7_Total_Energy_ev -2132.61411

PM7_Electronic_Energy_ev -10410.9763

PM7_Dipole_Debye 7.02695

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.904

PM7_LUMO_Energy_ev -1.89

PM7_COSMO_Area_square_ang 188.07

PM7_COSMO_Volue_cubic_ang 194.13

PM7_Electron_Affinity_ev 1.89

PM7_Ionization_Energy_ev 10.904

PM7_Energy_Gap_ev 9.014

PM7_Global_Hardness_ev 4.507

PM7_Global_Softness_ev 0.2218770800976259

PM7_Chemical_Potential_ev -6.397

PM7_Electronigativity_ev 6.397

PM7_Back_Donation_Energy_ev -1.12675

PM7_Electrophilicity_ev 4.539783558908365

OPENEYE_Name 3-chloro-1,2-benzothiazole 1,1-dioxide

SMILES c1ccc2c(c1)C(=NS2(=O)=O)Cl

Canonical_SMILES ClC1=NS(=O)(=O)c2c1cccc2

InChI 1/C7H4ClNO2S/c8-7-5-3-1-2-4-6(5)12(10,11)9-7/h1-4H

InChI_3D 1S/C7H4ClNO2S/c8-7-5-3-1-2-4-6(5)12(10,11)9-7/h1-4H

AuxInfo 1/0/N:1,2,3,4,5,6,7,12,8,9,10,11/E:(10,11)/CRV:12.6/rA:16nCCCCCCCNOOSClHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;;;s6s8d9d10;s7;s1;s2;s3;s4;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;2.2871,2.2304,0;3.5598,1.8168,0;2.6938,1.3168,0;3.0028,-1.2637,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;

Duplicates DB14628

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14628.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14628.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14628.sdf

Formula	C₇H₄ClNO₂S
MW	201.63
InChIKey	VBEJRJPHNPIURV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	0
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	3.06
logP	1.8907
PSA	54.88
MR	49.388
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.14511
PM7_Total_Energy_ev	-2132.61411
PM7_Electronic_Energy_ev	-10410.9763
PM7_Dipole_Debye	7.02695
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.904
PM7_LUMO_Energy_ev	-1.89
PM7_COSMO_Area_square_ang	188.07
PM7_COSMO_Volue_cubic_ang	194.13
PM7_Electron_Affinity_ev	1.89
PM7_Ionization_Energy_ev	10.904
PM7_Energy_Gap_ev	9.014
PM7_Global_Hardness_ev	4.507
PM7_Global_Softness_ev	0.2218770800976259
PM7_Chemical_Potential_ev	-6.397
PM7_Electronigativity_ev	6.397
PM7_Back_Donation_Energy_ev	-1.12675
PM7_Electrophilicity_ev	4.539783558908365
OPENEYE_Name	3-chloro-1,2-benzothiazole 1,1-dioxide
SMILES	c1ccc2c(c1)C(=NS2(=O)=O)Cl
Canonical_SMILES	ClC1=NS(=O)(=O)c2c1cccc2
InChI	1/C7H4ClNO2S/c8-7-5-3-1-2-4-6(5)12(10,11)9-7/h1-4H
InChI_3D	1S/C7H4ClNO2S/c8-7-5-3-1-2-4-6(5)12(10,11)9-7/h1-4H
AuxInfo	1/0/N:1,2,3,4,5,6,7,12,8,9,10,11/E:(10,11)/CRV:12.6/rA:16nCCCCCCCNOOSClHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;;;s6s8d9d10;s7;s1;s2;s3;s4;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;2.2871,2.2304,0;3.5598,1.8168,0;2.6938,1.3168,0;3.0028,-1.2637,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;
Duplicates	DB14628
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14628.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14628.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14628.sdf