CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188283 (102632)

Formula C₇H₆O₂S

MW 154.18

InChIKey KKMZQOIASVGJQE-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 2

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 1.35

logP 1.8459

PSA 65.54

MR 40.9888

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.73342

PM7_Total_Energy_ev -1707.6174

PM7_Electronic_Energy_ev -7393.97507

PM7_Dipole_Debye 2.55157

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.405

PM7_LUMO_Energy_ev -1.376

PM7_COSMO_Area_square_ang 178.96

PM7_COSMO_Volue_cubic_ang 174.4

PM7_Electron_Affinity_ev 1.376

PM7_Ionization_Energy_ev 9.405

PM7_Energy_Gap_ev 8.029

PM7_Global_Hardness_ev 4.0145

PM7_Global_Softness_ev 0.24909702329057168

PM7_Chemical_Potential_ev -5.3905

PM7_Electronigativity_ev 5.3905

PM7_Back_Donation_Energy_ev -1.003625

PM7_Electrophilicity_ev 3.619067162784905

OPENEYE_Name (~{E})-3-(2-thienyl)prop-2-enoic acid

SMILES c1cc(sc1)C=CC(=O)O

Canonical_SMILES OC(=O)/C=C/c1cccs1

InChI 1/C7H6O2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H,8,9)/f/h8H

InChI_3D 1S/C7H6O2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H,8,9)/b4-3+

AuxInfo 1/1/N:1,2,5,6,3,4,7,8,9,10/E:(8,9)/F:1,2,5,6,3,4,7,9,8,10/rA:16nCCCCCCCOOSHHHHHH/rB:s1;d1;d2;s4;w5;s6;d7;s7;s3s4;s1;s2;s3;s5;s6;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.4741,2.2373,0;3.4256,2.545,0;4.1678,1.8749,0;3.6348,3.5229,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.6359,.9244,0;2.103,2.5724,0;4.1106,3.6767,0;

Duplicates ChEBI188283

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188283.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188283.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188283.sdf

Formula	C₇H₆O₂S
MW	154.18
InChIKey	KKMZQOIASVGJQE-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	2
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	1.35
logP	1.8459
PSA	65.54
MR	40.9888
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.73342
PM7_Total_Energy_ev	-1707.6174
PM7_Electronic_Energy_ev	-7393.97507
PM7_Dipole_Debye	2.55157
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.405
PM7_LUMO_Energy_ev	-1.376
PM7_COSMO_Area_square_ang	178.96
PM7_COSMO_Volue_cubic_ang	174.4
PM7_Electron_Affinity_ev	1.376
PM7_Ionization_Energy_ev	9.405
PM7_Energy_Gap_ev	8.029
PM7_Global_Hardness_ev	4.0145
PM7_Global_Softness_ev	0.24909702329057168
PM7_Chemical_Potential_ev	-5.3905
PM7_Electronigativity_ev	5.3905
PM7_Back_Donation_Energy_ev	-1.003625
PM7_Electrophilicity_ev	3.619067162784905
OPENEYE_Name	(~{E})-3-(2-thienyl)prop-2-enoic acid
SMILES	c1cc(sc1)C=CC(=O)O
Canonical_SMILES	OC(=O)/C=C/c1cccs1
InChI	1/C7H6O2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H,8,9)/f/h8H
InChI_3D	1S/C7H6O2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H,8,9)/b4-3+
AuxInfo	1/1/N:1,2,5,6,3,4,7,8,9,10/E:(8,9)/F:1,2,5,6,3,4,7,9,8,10/rA:16nCCCCCCCOOSHHHHHH/rB:s1;d1;d2;s4;w5;s6;d7;s7;s3s4;s1;s2;s3;s5;s6;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.4741,2.2373,0;3.4256,2.545,0;4.1678,1.8749,0;3.6348,3.5229,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.6359,.9244,0;2.103,2.5724,0;4.1106,3.6767,0;
Duplicates	ChEBI188283
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188283.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188283.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188283.sdf