CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194612 (107785)

Formula C₉H₈OS

MW 164.22

InChIKey UYGMKSKKGSUAHB-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 1.31295

PM7_Total_Energy_ev -1684.91886

PM7_Electronic_Energy_ev -8549.41486

PM7_Dipole_Debye 2.1581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.437

PM7_LUMO_Energy_ev -0.616

PM7_COSMO_Area_square_ang 187.12

PM7_COSMO_Volue_cubic_ang 191.3

PM7_Electron_Affinity_ev 0.616

PM7_Ionization_Energy_ev 8.437

PM7_Energy_Gap_ev 7.821

PM7_Global_Hardness_ev 3.9105

PM7_Global_Softness_ev 0.2557217747091165

PM7_Chemical_Potential_ev -4.5265

PM7_Electronigativity_ev 4.5265

PM7_Back_Donation_Energy_ev -0.977625

PM7_Electrophilicity_ev 2.6197675808720113

OPENEYE_Name benzothiophen-3-ylmethanol

SMILES c1ccc2c(c1)c(cs2)CO

Canonical_SMILES OCc1csc2c1cccc2

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

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

AuxInfo 1/0/N:1,2,3,4,9,5,7,6,8,10,11/rA:19nCCCCCCCCCOSHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s9;s5s8;s1;s2;s3;s4;s5;s9;s9;s10;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.8008,-2.3186,0;

Duplicates ChEBI194612

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194612.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194612.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194612.sdf

Formula	C₉H₈OS
MW	164.22
InChIKey	UYGMKSKKGSUAHB-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	1.31295
PM7_Total_Energy_ev	-1684.91886
PM7_Electronic_Energy_ev	-8549.41486
PM7_Dipole_Debye	2.1581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.437
PM7_LUMO_Energy_ev	-0.616
PM7_COSMO_Area_square_ang	187.12
PM7_COSMO_Volue_cubic_ang	191.3
PM7_Electron_Affinity_ev	0.616
PM7_Ionization_Energy_ev	8.437
PM7_Energy_Gap_ev	7.821
PM7_Global_Hardness_ev	3.9105
PM7_Global_Softness_ev	0.2557217747091165
PM7_Chemical_Potential_ev	-4.5265
PM7_Electronigativity_ev	4.5265
PM7_Back_Donation_Energy_ev	-0.977625
PM7_Electrophilicity_ev	2.6197675808720113
OPENEYE_Name	benzothiophen-3-ylmethanol
SMILES	c1ccc2c(c1)c(cs2)CO
Canonical_SMILES	OCc1csc2c1cccc2
InChI	1/C9H8OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,10H,5H2
InChI_3D	1S/C9H8OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,10H,5H2
AuxInfo	1/0/N:1,2,3,4,9,5,7,6,8,10,11/rA:19nCCCCCCCCCOSHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s9;s5s8;s1;s2;s3;s4;s5;s9;s9;s10;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.8008,-2.3186,0;
Duplicates	ChEBI194612
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194612.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194612.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194612.sdf