CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35626 (11586)

Formula C₄H₅NS

MW 99.15

InChIKey QMHIMXFNBOYPND-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 0

Unbranched_Chain 1

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 0.96

logP 1.4515

PSA 41.13

MR 27.08

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.25708

PM7_Total_Energy_ev -921.29004

PM7_Electronic_Energy_ev -3493.97282

PM7_Dipole_Debye 1.70731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.372

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 128.32

PM7_COSMO_Volue_cubic_ang 118.03

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 9.372

PM7_Energy_Gap_ev 8.64

PM7_Global_Hardness_ev 4.32

PM7_Global_Softness_ev 0.23148148148148148

PM7_Chemical_Potential_ev -5.052

PM7_Electronigativity_ev 5.052

PM7_Back_Donation_Energy_ev -1.08

PM7_Electrophilicity_ev 2.9540166666666665

OPENEYE_Name 4-methylthiazole

SMILES c1c(ncs1)C

Canonical_SMILES Cc1cscn1

InChI 1/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3

InChI_3D 1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3

AuxInfo 1/0/N:4,1,2,3,5,6/rA:11nCCCCNSHHHHH/rB:;d1;s3;d2s3;s1s2;s1;s2;s4;s4;s4;/rC:-.3065,.9519,0;1.3131,.9519,0;;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;-.7821,1.1062,0;1.7888,1.1058,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;

Duplicates ChEBI35626

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35626.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35626.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35626.sdf

Formula	C₄H₅NS
MW	99.15
InChIKey	QMHIMXFNBOYPND-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	0
Unbranched_Chain	1
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	0.96
logP	1.4515
PSA	41.13
MR	27.08
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.25708
PM7_Total_Energy_ev	-921.29004
PM7_Electronic_Energy_ev	-3493.97282
PM7_Dipole_Debye	1.70731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.372
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	128.32
PM7_COSMO_Volue_cubic_ang	118.03
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	9.372
PM7_Energy_Gap_ev	8.64
PM7_Global_Hardness_ev	4.32
PM7_Global_Softness_ev	0.23148148148148148
PM7_Chemical_Potential_ev	-5.052
PM7_Electronigativity_ev	5.052
PM7_Back_Donation_Energy_ev	-1.08
PM7_Electrophilicity_ev	2.9540166666666665
OPENEYE_Name	4-methylthiazole
SMILES	c1c(ncs1)C
Canonical_SMILES	Cc1cscn1
InChI	1/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3
InChI_3D	1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3
AuxInfo	1/0/N:4,1,2,3,5,6/rA:11nCCCCNSHHHHH/rB:;d1;s3;d2s3;s1s2;s1;s2;s4;s4;s4;/rC:-.3065,.9519,0;1.3131,.9519,0;;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;-.7821,1.1062,0;1.7888,1.1058,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;
Duplicates	ChEBI35626
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35626.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35626.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35626.sdf