CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194614 (107787)

Formula C₉H₈OS

MW 164.22

InChIKey AQJJFNFAYMLSNA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.3936

PSA 48.47

MR 47.9528

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.01627

PM7_Total_Energy_ev -1684.97779

PM7_Electronic_Energy_ev -8537.93865

PM7_Dipole_Debye 1.20055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.479

PM7_LUMO_Energy_ev -0.615

PM7_COSMO_Area_square_ang 185.69

PM7_COSMO_Volue_cubic_ang 190.47

PM7_Electron_Affinity_ev 0.615

PM7_Ionization_Energy_ev 8.479

PM7_Energy_Gap_ev 7.864

PM7_Global_Hardness_ev 3.932

PM7_Global_Softness_ev 0.254323499491353

PM7_Chemical_Potential_ev -4.547

PM7_Electronigativity_ev 4.547

PM7_Back_Donation_Energy_ev -0.983

PM7_Electrophilicity_ev 2.6290957527975585

OPENEYE_Name benzothiophen-7-ylmethanol

SMILES c1cc2ccsc2c(c1)CO

Canonical_SMILES OCc1cccc2c1scc2

InChI 1/C9H8OS/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-5,10H,6H2

InChI_3D 1S/C9H8OS/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-5,10H,6H2

AuxInfo 1/0/N:1,2,3,4,5,9,6,7,8,10,11/rA:19nCCCCCCCCCOSHHHHHHHH/rB:d1;s1;;d4;s2s4;d3;d6s7;s7;s9;s5s8;s1;s2;s3;s4;s5;s9;s9;s10;/rC:;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;.868,2.5138,0;.868,3.5138,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;3.7858,.5023,0;.368,2.5138,0;1.368,2.5138,0;.435,3.7638,0;

Duplicates ChEBI194614

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194614.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194614.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194614.sdf

Formula	C₉H₈OS
MW	164.22
InChIKey	AQJJFNFAYMLSNA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.3936
PSA	48.47
MR	47.9528
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.01627
PM7_Total_Energy_ev	-1684.97779
PM7_Electronic_Energy_ev	-8537.93865
PM7_Dipole_Debye	1.20055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.479
PM7_LUMO_Energy_ev	-0.615
PM7_COSMO_Area_square_ang	185.69
PM7_COSMO_Volue_cubic_ang	190.47
PM7_Electron_Affinity_ev	0.615
PM7_Ionization_Energy_ev	8.479
PM7_Energy_Gap_ev	7.864
PM7_Global_Hardness_ev	3.932
PM7_Global_Softness_ev	0.254323499491353
PM7_Chemical_Potential_ev	-4.547
PM7_Electronigativity_ev	4.547
PM7_Back_Donation_Energy_ev	-0.983
PM7_Electrophilicity_ev	2.6290957527975585
OPENEYE_Name	benzothiophen-7-ylmethanol
SMILES	c1cc2ccsc2c(c1)CO
Canonical_SMILES	OCc1cccc2c1scc2
InChI	1/C9H8OS/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-5,10H,6H2
InChI_3D	1S/C9H8OS/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-5,10H,6H2
AuxInfo	1/0/N:1,2,3,4,5,9,6,7,8,10,11/rA:19nCCCCCCCCCOSHHHHHHHH/rB:d1;s1;;d4;s2s4;d3;d6s7;s7;s9;s5s8;s1;s2;s3;s4;s5;s9;s9;s10;/rC:;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;.868,2.5138,0;.868,3.5138,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;3.7858,.5023,0;.368,2.5138,0;1.368,2.5138,0;.435,3.7638,0;
Duplicates	ChEBI194614
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194614.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194614.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194614.sdf