CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193654 (106968)

Formula C₆H₉NOS

MW 143.2

InChIKey MFQABLFJUQNPAC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.57

logP 0.5464

PSA 54.73

MR 43.644

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.52664

PM7_Total_Energy_ev -1516.26325

PM7_Electronic_Energy_ev -7092.16924

PM7_Dipole_Debye 3.70981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.173

PM7_LUMO_Energy_ev -0.893

PM7_COSMO_Area_square_ang 173.68

PM7_COSMO_Volue_cubic_ang 171.01

PM7_Electron_Affinity_ev 0.893

PM7_Ionization_Energy_ev 9.173

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -5.033

PM7_Electronigativity_ev 5.033

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 3.059310265700483

OPENEYE_Name 1-(4,5-dihydrothiazol-2-yl)propan-1-one

SMILES C1(=NCCS1)C(=O)CC

Canonical_SMILES CCC(=O)C1=NCCS1

InChI 1/C6H9NOS/c1-2-5(8)6-7-3-4-9-6/h2-4H2,1H3

InChI_3D 1S/C6H9NOS/c1-2-5(8)6-7-3-4-9-6/h2-4H2,1H3

AuxInfo 1/0/N:5,6,3,4,2,1,7,8,9/rA:18nCCCCCCNOSHHHHHHHHH/rB:s1;;s3;;s2s5;d1s3;d2;s1s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;/rC:1.3131,.9519,0;2.2646,1.2597,0;;-.3065,.9519,0;2.683,3.2154,0;2.4738,2.2375,0;1.0014,0,0;3.0068,.5895,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.1941,3.32,0;3.1719,3.1108,0;2.7876,3.7043,0;1.9848,2.3421,0;2.9627,2.1329,0;

Duplicates ChEBI193654

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193654.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193654.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193654.sdf

Formula	C₆H₉NOS
MW	143.2
InChIKey	MFQABLFJUQNPAC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.57
logP	0.5464
PSA	54.73
MR	43.644
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.52664
PM7_Total_Energy_ev	-1516.26325
PM7_Electronic_Energy_ev	-7092.16924
PM7_Dipole_Debye	3.70981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.173
PM7_LUMO_Energy_ev	-0.893
PM7_COSMO_Area_square_ang	173.68
PM7_COSMO_Volue_cubic_ang	171.01
PM7_Electron_Affinity_ev	0.893
PM7_Ionization_Energy_ev	9.173
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-5.033
PM7_Electronigativity_ev	5.033
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	3.059310265700483
OPENEYE_Name	1-(4,5-dihydrothiazol-2-yl)propan-1-one
SMILES	C1(=NCCS1)C(=O)CC
Canonical_SMILES	CCC(=O)C1=NCCS1
InChI	1/C6H9NOS/c1-2-5(8)6-7-3-4-9-6/h2-4H2,1H3
InChI_3D	1S/C6H9NOS/c1-2-5(8)6-7-3-4-9-6/h2-4H2,1H3
AuxInfo	1/0/N:5,6,3,4,2,1,7,8,9/rA:18nCCCCCCNOSHHHHHHHHH/rB:s1;;s3;;s2s5;d1s3;d2;s1s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;/rC:1.3131,.9519,0;2.2646,1.2597,0;;-.3065,.9519,0;2.683,3.2154,0;2.4738,2.2375,0;1.0014,0,0;3.0068,.5895,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.1941,3.32,0;3.1719,3.1108,0;2.7876,3.7043,0;1.9848,2.3421,0;2.9627,2.1329,0;
Duplicates	ChEBI193654
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193654.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193654.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193654.sdf