CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194750 (107931)

Formula C₇H₅NOS

MW 151.18

InChIKey DPBKQJOOSMJCFX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

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 1.86

logP 1.5896

PSA 61.1

MR 42.4457

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0

PM7_Total_Energy_ev 0

PM7_Electronic_Energy_ev 0

PM7_Dipole_Debye 0

PM7_HOMO_Energy_ev 0

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 0

PM7_COSMO_Volue_cubic_ang 0

PM7_Electron_Affinity_ev 0

PM7_Ionization_Energy_ev 0

PM7_Energy_Gap_ev 0

PM7_Global_Hardness_ev 0

PM7_Global_Softness_ev 0

PM7_Chemical_Potential_ev 0

PM7_Electronigativity_ev 0

PM7_Back_Donation_Energy_ev 0

PM7_Electrophilicity_ev 0

OPENEYE_Name 1~{H}-2,1-benzothiazol-3-one

SMILES c1ccc2c(c1)c(=O)s[nH]2

Canonical_SMILES O=c1s[nH]c2c1cccc2

InChI 1/C7H5NOS/c9-7-5-3-1-2-4-6(5)8-10-7/h1-4,8H

InChI_3D 1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)8-10-7/h1-4,8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/rA:15nCCCCCCCNOSHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s7s8;s1;s2;s3;s4;s8;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3126,0;2.6939,1.3169,0;3.0027,-1.2637,0;3.2858,.5021,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8485,1.7924,0;

Duplicates ChEBI194750

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194750.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194750.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194750.sdf

Formula	C₇H₅NOS
MW	151.18
InChIKey	DPBKQJOOSMJCFX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
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	1.86
logP	1.5896
PSA	61.1
MR	42.4457
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0
PM7_Total_Energy_ev	0
PM7_Electronic_Energy_ev	0
PM7_Dipole_Debye	0
PM7_HOMO_Energy_ev	0
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	0
PM7_COSMO_Volue_cubic_ang	0
PM7_Electron_Affinity_ev	0
PM7_Ionization_Energy_ev	0
PM7_Energy_Gap_ev	0
PM7_Global_Hardness_ev	0
PM7_Global_Softness_ev	0
PM7_Chemical_Potential_ev	0
PM7_Electronigativity_ev	0
PM7_Back_Donation_Energy_ev	0
PM7_Electrophilicity_ev	0
OPENEYE_Name	1~{H}-2,1-benzothiazol-3-one
SMILES	c1ccc2c(c1)c(=O)s[nH]2
Canonical_SMILES	O=c1s[nH]c2c1cccc2
InChI	1/C7H5NOS/c9-7-5-3-1-2-4-6(5)8-10-7/h1-4,8H
InChI_3D	1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)8-10-7/h1-4,8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/rA:15nCCCCCCCNOSHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s7s8;s1;s2;s3;s4;s8;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3126,0;2.6939,1.3169,0;3.0027,-1.2637,0;3.2858,.5021,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8485,1.7924,0;
Duplicates	ChEBI194750
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194750.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194750.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194750.sdf