CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179842 (95771)

Formula C₆H₆OS

MW 126.17

InChIKey VAUMDUIUEPIGHM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 1.869

PSA 45.31

MR 34.6725

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.06342

PM7_Total_Energy_ev -1289.4799

PM7_Electronic_Energy_ev -5309.45297

PM7_Dipole_Debye 4.2955

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.411

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 154.55

PM7_COSMO_Volue_cubic_ang 148.72

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 9.411

PM7_Energy_Gap_ev 8.332

PM7_Global_Hardness_ev 4.166

PM7_Global_Softness_ev 0.2400384061449832

PM7_Chemical_Potential_ev -5.245

PM7_Electronigativity_ev 5.245

PM7_Back_Donation_Energy_ev -1.0415

PM7_Electrophilicity_ev 3.3017312770043206

OPENEYE_Name 5-methylthiophene-2-carbaldehyde

SMILES c1cc(sc1C=O)C

Canonical_SMILES Cc1ccc(s1)C=O

InChI 1/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H3

InChI_3D 1S/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H3

AuxInfo 1/0/N:6,2,1,5,4,3,7,8/rA:14nCCCCCCOSHHHHHH/rB:s1;d1;d2;s3;s4;d5;s3s4;s1;s2;s5;s6;s6;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;-1.466,2.2385,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.6291,.9257,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;

Duplicates ChEBI179842

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179842.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179842.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179842.sdf

Formula	C₆H₆OS
MW	126.17
InChIKey	VAUMDUIUEPIGHM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	1.869
PSA	45.31
MR	34.6725
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.06342
PM7_Total_Energy_ev	-1289.4799
PM7_Electronic_Energy_ev	-5309.45297
PM7_Dipole_Debye	4.2955
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.411
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	154.55
PM7_COSMO_Volue_cubic_ang	148.72
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	9.411
PM7_Energy_Gap_ev	8.332
PM7_Global_Hardness_ev	4.166
PM7_Global_Softness_ev	0.2400384061449832
PM7_Chemical_Potential_ev	-5.245
PM7_Electronigativity_ev	5.245
PM7_Back_Donation_Energy_ev	-1.0415
PM7_Electrophilicity_ev	3.3017312770043206
OPENEYE_Name	5-methylthiophene-2-carbaldehyde
SMILES	c1cc(sc1C=O)C
Canonical_SMILES	Cc1ccc(s1)C=O
InChI	1/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
InChI_3D	1S/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
AuxInfo	1/0/N:6,2,1,5,4,3,7,8/rA:14nCCCCCCOSHHHHHH/rB:s1;d1;d2;s3;s4;d5;s3s4;s1;s2;s5;s6;s6;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;-1.466,2.2385,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.6291,.9257,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;
Duplicates	ChEBI179842
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179842.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179842.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179842.sdf