CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195106 (108301)

Formula C₉H₁₀O₂S

MW 182.24

InChIKey ZBNTUDLPJCXPNF-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 2.3251

PSA 65.54

MR 48.7103

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.27226

PM7_Total_Energy_ev -2008.39501

PM7_Electronic_Energy_ev -10747.50344

PM7_Dipole_Debye 2.67106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev -0.945

PM7_COSMO_Area_square_ang 197.48

PM7_COSMO_Volue_cubic_ang 206.29

PM7_Electron_Affinity_ev 0.945

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 7.915

PM7_Global_Hardness_ev 3.9575

PM7_Global_Softness_ev 0.2526847757422615

PM7_Chemical_Potential_ev -4.9025

PM7_Electronigativity_ev 4.9025

PM7_Back_Donation_Energy_ev -0.989375

PM7_Electrophilicity_ev 3.0365769109286167

OPENEYE_Name 4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid

SMILES c1c2c(c(s1)C(=O)O)CCCC2

Canonical_SMILES OC(=O)c1scc2c1CCCC2

InChI 1/C9H10O2S/c10-9(11)8-7-4-2-1-3-6(7)5-12-8/h5H,1-4H2,(H,10,11)/f/h10H

InChI_3D 1S/C9H10O2S/c10-9(11)8-7-4-2-1-3-6(7)5-12-8/h5H,1-4H2,(H,10,11)

AuxInfo 1/1/N:8,9,6,7,1,2,3,4,5,10,11,12/E:(10,11)/F:8,9,6,7,1,2,3,4,5,11,10,12/rA:22nCCCCCCCCCOOSHHHHHHHHHH/rB:d1;s2;d3;s4;s2;s3;s6;s7s8;d5;s5;s1s4;s1;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;2.6938,-1.3184,0;3.0028,-2.2695,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;2.3336,-3.0126,0;3.9809,-2.4774,0;3.2858,-.5036,0;2.8483,.7865,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;4.1354,-2.953,0;

Duplicates ChEBI195106

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195106.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195106.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195106.sdf

Formula	C₉H₁₀O₂S
MW	182.24
InChIKey	ZBNTUDLPJCXPNF-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	2.3251
PSA	65.54
MR	48.7103
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.27226
PM7_Total_Energy_ev	-2008.39501
PM7_Electronic_Energy_ev	-10747.50344
PM7_Dipole_Debye	2.67106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	-0.945
PM7_COSMO_Area_square_ang	197.48
PM7_COSMO_Volue_cubic_ang	206.29
PM7_Electron_Affinity_ev	0.945
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	7.915
PM7_Global_Hardness_ev	3.9575
PM7_Global_Softness_ev	0.2526847757422615
PM7_Chemical_Potential_ev	-4.9025
PM7_Electronigativity_ev	4.9025
PM7_Back_Donation_Energy_ev	-0.989375
PM7_Electrophilicity_ev	3.0365769109286167
OPENEYE_Name	4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid
SMILES	c1c2c(c(s1)C(=O)O)CCCC2
Canonical_SMILES	OC(=O)c1scc2c1CCCC2
InChI	1/C9H10O2S/c10-9(11)8-7-4-2-1-3-6(7)5-12-8/h5H,1-4H2,(H,10,11)/f/h10H
InChI_3D	1S/C9H10O2S/c10-9(11)8-7-4-2-1-3-6(7)5-12-8/h5H,1-4H2,(H,10,11)
AuxInfo	1/1/N:8,9,6,7,1,2,3,4,5,10,11,12/E:(10,11)/F:8,9,6,7,1,2,3,4,5,11,10,12/rA:22nCCCCCCCCCOOSHHHHHHHHHH/rB:d1;s2;d3;s4;s2;s3;s6;s7s8;d5;s5;s1s4;s1;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;2.6938,-1.3184,0;3.0028,-2.2695,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;2.3336,-3.0126,0;3.9809,-2.4774,0;3.2858,-.5036,0;2.8483,.7865,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;4.1354,-2.953,0;
Duplicates	ChEBI195106
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195106.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195106.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195106.sdf