CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194938 (108126)

Formula C₈H₇NOS

MW 165.21

InChIKey GZKBHFYWYXKWJQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 19

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 2.01

logP 1.6

PSA 50.24

MR 47.347

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.76768

PM7_Total_Energy_ev -1734.70938

PM7_Electronic_Energy_ev -8723.35295

PM7_Dipole_Debye 4.55238

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.282

PM7_LUMO_Energy_ev -0.883

PM7_COSMO_Area_square_ang 181.67

PM7_COSMO_Volue_cubic_ang 185.37

PM7_Electron_Affinity_ev 0.883

PM7_Ionization_Energy_ev 8.282

PM7_Energy_Gap_ev 7.399

PM7_Global_Hardness_ev 3.6995

PM7_Global_Softness_ev 0.27030679821597514

PM7_Chemical_Potential_ev -4.5825

PM7_Electronigativity_ev 4.5825

PM7_Back_Donation_Energy_ev -0.924875

PM7_Electrophilicity_ev 2.838127618597108

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

SMILES c1ccc2c(c1)c(=O)sn2C

Canonical_SMILES Cn1sc(=O)c2c1cccc2

InChI 1/C8H7NOS/c1-9-7-5-3-2-4-6(7)8(10)11-9/h2-5H,1H3

InChI_3D 1S/C8H7NOS/c1-9-7-5-3-2-4-6(7)8(10)11-9/h2-5H,1H3

AuxInfo 1/0/N:8,1,2,3,4,5,6,7,9,10,11/rA:18cCCCCCCCCNOSHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s6s8;d7;s7s9;s1;s2;s3;s4;s8;s8;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;3.003,2.2679,0;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;2.5275,2.4225,0;3.4785,2.1134,0;3.1576,2.7434,0;

Duplicates ChEBI194938

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194938.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194938.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194938.sdf

Formula	C₈H₇NOS
MW	165.21
InChIKey	GZKBHFYWYXKWJQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	19
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	2.01
logP	1.6
PSA	50.24
MR	47.347
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.76768
PM7_Total_Energy_ev	-1734.70938
PM7_Electronic_Energy_ev	-8723.35295
PM7_Dipole_Debye	4.55238
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.282
PM7_LUMO_Energy_ev	-0.883
PM7_COSMO_Area_square_ang	181.67
PM7_COSMO_Volue_cubic_ang	185.37
PM7_Electron_Affinity_ev	0.883
PM7_Ionization_Energy_ev	8.282
PM7_Energy_Gap_ev	7.399
PM7_Global_Hardness_ev	3.6995
PM7_Global_Softness_ev	0.27030679821597514
PM7_Chemical_Potential_ev	-4.5825
PM7_Electronigativity_ev	4.5825
PM7_Back_Donation_Energy_ev	-0.924875
PM7_Electrophilicity_ev	2.838127618597108
OPENEYE_Name	1-methyl-2,1-benzothiazol-3-one
SMILES	c1ccc2c(c1)c(=O)sn2C
Canonical_SMILES	Cn1sc(=O)c2c1cccc2
InChI	1/C8H7NOS/c1-9-7-5-3-2-4-6(7)8(10)11-9/h2-5H,1H3
InChI_3D	1S/C8H7NOS/c1-9-7-5-3-2-4-6(7)8(10)11-9/h2-5H,1H3
AuxInfo	1/0/N:8,1,2,3,4,5,6,7,9,10,11/rA:18cCCCCCCCCNOSHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s6s8;d7;s7s9;s1;s2;s3;s4;s8;s8;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;3.003,2.2679,0;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;2.5275,2.4225,0;3.4785,2.1134,0;3.1576,2.7434,0;
Duplicates	ChEBI194938
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194938.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194938.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194938.sdf