CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194907 (108095)

Formula C₇H₈O₃S

MW 172.2

InChIKey LQIVVUILGDRRHE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 1.5433

PSA 63.77

MR 42.0905

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.77851

PM7_Total_Energy_ev -2029.53439

PM7_Electronic_Energy_ev -9781.13857

PM7_Dipole_Debye 2.36775

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.8

PM7_LUMO_Energy_ev -0.855

PM7_COSMO_Area_square_ang 193.59

PM7_COSMO_Volue_cubic_ang 192.34

PM7_Electron_Affinity_ev 0.855

PM7_Ionization_Energy_ev 8.8

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -4.8275

PM7_Electronigativity_ev 4.8275

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 2.933260698552549

OPENEYE_Name methyl 4-methoxythiophene-3-carboxylate

SMILES c1c(c(cs1)OC)C(=O)OC

Canonical_SMILES COC(=O)c1cscc1OC

InChI 1/C7H8O3S/c1-9-6-4-11-3-5(6)7(8)10-2/h3-4H,1-2H3

InChI_3D 1S/C7H8O3S/c1-9-6-4-11-3-5(6)7(8)10-2/h3-4H,1-2H3

AuxInfo 1/0/N:6,7,1,2,3,4,5,8,9,10,11/rA:19nCCCCCCCOOOSHHHHHHHH/rB:;d1;d2s3;s3;;;d5;s4s6;s5s7;s1s2;s1;s2;s6;s6;s6;s7;s7;s7;/rC:-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;-.5888,-.8082,0;2.583,-.7064,0;-2.1721,-1.5107,0;-.1833,-1.7223,0;1.5883,-.8097,0;-1.5832,-.7024,0;.5008,1.5426,0;-.7821,1.1061,0;1.789,1.1056,0;2.5313,-.2091,0;2.6346,-1.2037,0;3.0803,-.6547,0;-2.5762,-1.2162,0;-1.768,-1.8051,0;-2.4665,-1.9148,0;

Duplicates ChEBI194907

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194907.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194907.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194907.sdf

Formula	C₇H₈O₃S
MW	172.2
InChIKey	LQIVVUILGDRRHE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	1.5433
PSA	63.77
MR	42.0905
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.77851
PM7_Total_Energy_ev	-2029.53439
PM7_Electronic_Energy_ev	-9781.13857
PM7_Dipole_Debye	2.36775
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.8
PM7_LUMO_Energy_ev	-0.855
PM7_COSMO_Area_square_ang	193.59
PM7_COSMO_Volue_cubic_ang	192.34
PM7_Electron_Affinity_ev	0.855
PM7_Ionization_Energy_ev	8.8
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-4.8275
PM7_Electronigativity_ev	4.8275
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	2.933260698552549
OPENEYE_Name	methyl 4-methoxythiophene-3-carboxylate
SMILES	c1c(c(cs1)OC)C(=O)OC
Canonical_SMILES	COC(=O)c1cscc1OC
InChI	1/C7H8O3S/c1-9-6-4-11-3-5(6)7(8)10-2/h3-4H,1-2H3
InChI_3D	1S/C7H8O3S/c1-9-6-4-11-3-5(6)7(8)10-2/h3-4H,1-2H3
AuxInfo	1/0/N:6,7,1,2,3,4,5,8,9,10,11/rA:19nCCCCCCCOOOSHHHHHHHH/rB:;d1;d2s3;s3;;;d5;s4s6;s5s7;s1s2;s1;s2;s6;s6;s6;s7;s7;s7;/rC:-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;-.5888,-.8082,0;2.583,-.7064,0;-2.1721,-1.5107,0;-.1833,-1.7223,0;1.5883,-.8097,0;-1.5832,-.7024,0;.5008,1.5426,0;-.7821,1.1061,0;1.789,1.1056,0;2.5313,-.2091,0;2.6346,-1.2037,0;3.0803,-.6547,0;-2.5762,-1.2162,0;-1.768,-1.8051,0;-2.4665,-1.9148,0;
Duplicates	ChEBI194907
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194907.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194907.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194907.sdf