CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184712 (99409)

Formula C₄H₇NS

MW 101.17

InChIKey JUIQOABNSLTJSW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 0.5872

PSA 37.66

MR 33.83

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.8015

PM7_Total_Energy_ev -948.61819

PM7_Electronic_Energy_ev -3838.12499

PM7_Dipole_Debye 1.30683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -0.637

PM7_COSMO_Area_square_ang 132.63

PM7_COSMO_Volue_cubic_ang 123.96

PM7_Electron_Affinity_ev 0.637

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 8.328

PM7_Global_Hardness_ev 4.164

PM7_Global_Softness_ev 0.24015369836695485

PM7_Chemical_Potential_ev -4.801

PM7_Electronigativity_ev 4.801

PM7_Back_Donation_Energy_ev -1.041

PM7_Electrophilicity_ev 2.7677234630163303

OPENEYE_Name 2-methyl-4,5-dihydrothiazole

SMILES C1(=NCCS1)C

Canonical_SMILES CC1=NCCS1

InChI 1/C4H7NS/c1-4-5-2-3-6-4/h2-3H2,1H3

InChI_3D 1S/C4H7NS/c1-4-5-2-3-6-4/h2-3H2,1H3

AuxInfo 1/0/N:4,2,3,1,5,6/rA:13nCCCCNSHHHHHHH/rB:;s2;s1;d1s2;s1s3;s2;s2;s3;s3;s4;s4;s4;/rC:1.3131,.9519,0;;-.3065,.9519,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;

Duplicates ChEBI184712

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184712.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184712.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184712.sdf

Formula	C₄H₇NS
MW	101.17
InChIKey	JUIQOABNSLTJSW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	0.5872
PSA	37.66
MR	33.83
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.8015
PM7_Total_Energy_ev	-948.61819
PM7_Electronic_Energy_ev	-3838.12499
PM7_Dipole_Debye	1.30683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-0.637
PM7_COSMO_Area_square_ang	132.63
PM7_COSMO_Volue_cubic_ang	123.96
PM7_Electron_Affinity_ev	0.637
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	8.328
PM7_Global_Hardness_ev	4.164
PM7_Global_Softness_ev	0.24015369836695485
PM7_Chemical_Potential_ev	-4.801
PM7_Electronigativity_ev	4.801
PM7_Back_Donation_Energy_ev	-1.041
PM7_Electrophilicity_ev	2.7677234630163303
OPENEYE_Name	2-methyl-4,5-dihydrothiazole
SMILES	C1(=NCCS1)C
Canonical_SMILES	CC1=NCCS1
InChI	1/C4H7NS/c1-4-5-2-3-6-4/h2-3H2,1H3
InChI_3D	1S/C4H7NS/c1-4-5-2-3-6-4/h2-3H2,1H3
AuxInfo	1/0/N:4,2,3,1,5,6/rA:13nCCCCNSHHHHHHH/rB:;s2;s1;d1s2;s1s3;s2;s2;s3;s3;s4;s4;s4;/rC:1.3131,.9519,0;;-.3065,.9519,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;
Duplicates	ChEBI184712
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184712.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184712.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184712.sdf