CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12418 (10183)

Formula C₇H₅NO₃S

MW 183.18

InChIKey CVHZOJJKTDOEJC-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.05

logP 1.5283

PSA 71.62

MR 44.7192

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.45746

PM7_Total_Energy_ev -2175.74579

PM7_Electronic_Energy_ev -10654.73729

PM7_Dipole_Debye 4.13986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.869

PM7_LUMO_Energy_ev -1.441

PM7_COSMO_Area_square_ang 179.07

PM7_COSMO_Volue_cubic_ang 182.11

PM7_Electron_Affinity_ev 1.441

PM7_Ionization_Energy_ev 10.869

PM7_Energy_Gap_ev 9.428

PM7_Global_Hardness_ev 4.714

PM7_Global_Softness_ev 0.21213406873143828

PM7_Chemical_Potential_ev -6.155

PM7_Electronigativity_ev 6.155

PM7_Back_Donation_Energy_ev -1.1785

PM7_Electrophilicity_ev 4.018246181586763

OPENEYE_Name 1,1-dioxo-1,2-benzothiazol-3-one

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

Canonical_SMILES O=C1NS(=O)(=O)c2c1cccc2

InChI 1/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)/f/h8H

InChI_3D 1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(10,11)/F:m/E:m/CRV:12.6/rA:17nCCCCCCCNOOOSHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d7;;;s6s8d10d11;s1;s2;s3;s4;s8;/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;3.0028,-1.2637,0;2.2871,2.2304,0;3.5598,1.8168,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;

Duplicates DB12418

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12418.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12418.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12418.sdf

Formula	C₇H₅NO₃S
MW	183.18
InChIKey	CVHZOJJKTDOEJC-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.05
logP	1.5283
PSA	71.62
MR	44.7192
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.45746
PM7_Total_Energy_ev	-2175.74579
PM7_Electronic_Energy_ev	-10654.73729
PM7_Dipole_Debye	4.13986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.869
PM7_LUMO_Energy_ev	-1.441
PM7_COSMO_Area_square_ang	179.07
PM7_COSMO_Volue_cubic_ang	182.11
PM7_Electron_Affinity_ev	1.441
PM7_Ionization_Energy_ev	10.869
PM7_Energy_Gap_ev	9.428
PM7_Global_Hardness_ev	4.714
PM7_Global_Softness_ev	0.21213406873143828
PM7_Chemical_Potential_ev	-6.155
PM7_Electronigativity_ev	6.155
PM7_Back_Donation_Energy_ev	-1.1785
PM7_Electrophilicity_ev	4.018246181586763
OPENEYE_Name	1,1-dioxo-1,2-benzothiazol-3-one
SMILES	c1ccc2c(c1)C(=O)NS2(=O)=O
Canonical_SMILES	O=C1NS(=O)(=O)c2c1cccc2
InChI	1/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)/f/h8H
InChI_3D	1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(10,11)/F:m/E:m/CRV:12.6/rA:17nCCCCCCCNOOOSHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d7;;;s6s8d10d11;s1;s2;s3;s4;s8;/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;3.0028,-1.2637,0;2.2871,2.2304,0;3.5598,1.8168,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;
Duplicates	DB12418
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12418.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12418.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12418.sdf