CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184735_p0_t1 (99437)

Formula C₆H₉NOS

MW 143.2

InChIKey CVSDWQMCDSGZPD-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 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 -0.06

logP 0.1988

PSA 54.73

MR 43.644

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.51018

PM7_Total_Energy_ev -1516.51205

PM7_Electronic_Energy_ev -7187.06166

PM7_Dipole_Debye 2.42277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -0.535

PM7_COSMO_Area_square_ang 169.61

PM7_COSMO_Volue_cubic_ang 171.51

PM7_Electron_Affinity_ev 0.535

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 8.361

PM7_Global_Hardness_ev 4.1805

PM7_Global_Softness_ev 0.2392058366224136

PM7_Chemical_Potential_ev -4.7155

PM7_Electronigativity_ev 4.7155

PM7_Back_Donation_Energy_ev -1.045125

PM7_Electrophilicity_ev 2.659483345293625

OPENEYE_Name 1-(3,6-dihydro-2~{H}-1,4-thiazin-5-yl)ethanone

SMILES C1(=NCCSC1)C(=O)C

Canonical_SMILES CC(=O)C1=NCCSC1

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

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

AuxInfo 1/0/N:6,4,5,3,2,1,7,8,9/rA:18nCCCCCCNOSHHHHHHHHH/rB:s1;s1;;s4;s2;d1s4;d2;s3s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;-.8653,-.5013,0;0,1.0052,0;1.735,0,0;1.735,1.0052,0;-1.732,-.0025,0;.8675,-.4975,0;-.8638,-1.5013,0;.8675,1.5129,0;-.4922,.9174,0;-.1729,1.4744,0;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;

Duplicates ChEBI184735_p0_t1;ChEBI184735_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184735_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184735_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184735_p0_t1.sdf

Formula	C₆H₉NOS
MW	143.2
InChIKey	CVSDWQMCDSGZPD-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	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	-0.06
logP	0.1988
PSA	54.73
MR	43.644
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.51018
PM7_Total_Energy_ev	-1516.51205
PM7_Electronic_Energy_ev	-7187.06166
PM7_Dipole_Debye	2.42277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-0.535
PM7_COSMO_Area_square_ang	169.61
PM7_COSMO_Volue_cubic_ang	171.51
PM7_Electron_Affinity_ev	0.535
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	8.361
PM7_Global_Hardness_ev	4.1805
PM7_Global_Softness_ev	0.2392058366224136
PM7_Chemical_Potential_ev	-4.7155
PM7_Electronigativity_ev	4.7155
PM7_Back_Donation_Energy_ev	-1.045125
PM7_Electrophilicity_ev	2.659483345293625
OPENEYE_Name	1-(3,6-dihydro-2~{H}-1,4-thiazin-5-yl)ethanone
SMILES	C1(=NCCSC1)C(=O)C
Canonical_SMILES	CC(=O)C1=NCCSC1
InChI	1/C6H9NOS/c1-5(8)6-4-9-3-2-7-6/h2-4H2,1H3
InChI_3D	1S/C6H9NOS/c1-5(8)6-4-9-3-2-7-6/h2-4H2,1H3
AuxInfo	1/0/N:6,4,5,3,2,1,7,8,9/rA:18nCCCCCCNOSHHHHHHHHH/rB:s1;s1;;s4;s2;d1s4;d2;s3s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;-.8653,-.5013,0;0,1.0052,0;1.735,0,0;1.735,1.0052,0;-1.732,-.0025,0;.8675,-.4975,0;-.8638,-1.5013,0;.8675,1.5129,0;-.4922,.9174,0;-.1729,1.4744,0;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;
Duplicates	ChEBI184735_p0_t1;ChEBI184735_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184735_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184735_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184735_p0_t1.sdf