CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184735_p0_t0 (99436)

Formula C₆H₉NOS

MW 143.2

InChIKey YJSKAAVPUSXIPL-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 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 1.082

PSA 54.4

MR 42.8757

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.5703

PM7_Total_Energy_ev -1516.47015

PM7_Electronic_Energy_ev -7172.68241

PM7_Dipole_Debye 5.45434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.891

PM7_LUMO_Energy_ev -0.261

PM7_COSMO_Area_square_ang 170.91

PM7_COSMO_Volue_cubic_ang 170.21

PM7_Electron_Affinity_ev 0.261

PM7_Ionization_Energy_ev 7.891

PM7_Energy_Gap_ev 7.63

PM7_Global_Hardness_ev 3.815

PM7_Global_Softness_ev 0.2621231979030144

PM7_Chemical_Potential_ev -4.076

PM7_Electronigativity_ev 4.076

PM7_Back_Donation_Energy_ev -0.95375

PM7_Electrophilicity_ev 2.1774280471821754

OPENEYE_Name 1-(3,4-dihydro-2~{H}-1,4-thiazin-5-yl)ethanone

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

Canonical_SMILES CC(=O)C1=CSCCN1

InChI 1/C6H9NOS/c1-5(8)6-4-9-3-2-7-6/h4,7H,2-3H2,1H3

InChI_3D 1S/C6H9NOS/c1-5(8)6-4-9-3-2-7-6/h4,7H,2-3H2,1H3

AuxInfo 1/0/N:6,4,5,1,3,2,7,8,9/rA:18nCCCCCCNOSHHHHHHHHH/rB:d1;s2;;s4;s3;s2s4;d3;s1s5;s1;s4;s4;s5;s5;s6;s6;s6;s7;/rC:0,1.0052,0;;-.8653,-.5013,0;1.735,0,0;1.735,1.0052,0;-1.732,-.0025,0;.8675,-.4975,0;-.8638,-1.5013,0;.8675,1.5129,0;-.4337,1.2539,0;2.2275,.0863,0;1.9051,-.4702,0;1.9079,1.4744,0;2.2272,.9174,0;-1.9814,-.4359,0;-1.4827,.4309,0;-2.1654,.2469,0;.8675,-.9975,0;

Duplicates ChEBI184735_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184735_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184735_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184735_p0_t0.sdf

Formula	C₆H₉NOS
MW	143.2
InChIKey	YJSKAAVPUSXIPL-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	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	1.082
PSA	54.4
MR	42.8757
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.5703
PM7_Total_Energy_ev	-1516.47015
PM7_Electronic_Energy_ev	-7172.68241
PM7_Dipole_Debye	5.45434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.891
PM7_LUMO_Energy_ev	-0.261
PM7_COSMO_Area_square_ang	170.91
PM7_COSMO_Volue_cubic_ang	170.21
PM7_Electron_Affinity_ev	0.261
PM7_Ionization_Energy_ev	7.891
PM7_Energy_Gap_ev	7.63
PM7_Global_Hardness_ev	3.815
PM7_Global_Softness_ev	0.2621231979030144
PM7_Chemical_Potential_ev	-4.076
PM7_Electronigativity_ev	4.076
PM7_Back_Donation_Energy_ev	-0.95375
PM7_Electrophilicity_ev	2.1774280471821754
OPENEYE_Name	1-(3,4-dihydro-2~{H}-1,4-thiazin-5-yl)ethanone
SMILES	C1=C(NCCS1)C(=O)C
Canonical_SMILES	CC(=O)C1=CSCCN1
InChI	1/C6H9NOS/c1-5(8)6-4-9-3-2-7-6/h4,7H,2-3H2,1H3
InChI_3D	1S/C6H9NOS/c1-5(8)6-4-9-3-2-7-6/h4,7H,2-3H2,1H3
AuxInfo	1/0/N:6,4,5,1,3,2,7,8,9/rA:18nCCCCCCNOSHHHHHHHHH/rB:d1;s2;;s4;s3;s2s4;d3;s1s5;s1;s4;s4;s5;s5;s6;s6;s6;s7;/rC:0,1.0052,0;;-.8653,-.5013,0;1.735,0,0;1.735,1.0052,0;-1.732,-.0025,0;.8675,-.4975,0;-.8638,-1.5013,0;.8675,1.5129,0;-.4337,1.2539,0;2.2275,.0863,0;1.9051,-.4702,0;1.9079,1.4744,0;2.2272,.9174,0;-1.9814,-.4359,0;-1.4827,.4309,0;-2.1654,.2469,0;.8675,-.9975,0;
Duplicates	ChEBI184735_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184735_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184735_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184735_p0_t0.sdf