CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35010_p0_t1 (11419)

Formula C₆H₉N₂OS

MW 157.21

InChIKey DZYJTJJQGHXSFN-LLNDFDFJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.01

logP 0.6251

PSA 77.71

MR 45.2441

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.77665

PM7_Total_Energy_ev -1695.73088

PM7_Electronic_Energy_ev -8608.72927

PM7_Dipole_Debye 12.07176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.995

PM7_LUMO_Energy_ev -4.549

PM7_COSMO_Area_square_ang 171.95

PM7_COSMO_Volue_cubic_ang 174.55

PM7_Electron_Affinity_ev 4.549

PM7_Ionization_Energy_ev 11.995

PM7_Energy_Gap_ev 7.446

PM7_Global_Hardness_ev 3.723

PM7_Global_Softness_ev 0.2686005909213

PM7_Chemical_Potential_ev -8.272

PM7_Electronigativity_ev 8.272

PM7_Back_Donation_Energy_ev -0.93075

PM7_Electrophilicity_ev 9.18962986838571

OPENEYE_Name 4,5,6,7-tetrahydroisothiazolo[5,4-c]pyridin-6-ium-3-one

SMILES c12c(s[nH]c1=O)C[NH2+]CC2

Canonical_SMILES O=c1[nH]sc2c1CC[NH2+]C2

InChI 1/C6H8N2OS/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)/p+1/fC6H9N2OS/h7-8H/q+1

InChI_3D 1S/C6H8N2OS/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)/p+1

AuxInfo 1/1/N:4,6,5,1,2,3,8,7,9,10/F:m/rA:19nCCCCCCNN+OSHHHHHHHHH/rB:d1;s1;s1;s2;s4;s3;s5s6;d3;s2s7;s4;s4;s5;s5;s6;s6;s7;s8;s8;/rC:1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;.868,1.5138,0;;3.2858,.5023,0;0,1.0058,0;3.0028,-1.2636,0;2.6938,1.3169,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;3.7858,.5023,0;-.4922,.918,0;-.1729,1.475,0;

Duplicates ChEBI35010_p0_t1;ChEBI35010_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35010_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35010_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35010_p0_t1.sdf

Formula	C₆H₉N₂OS
MW	157.21
InChIKey	DZYJTJJQGHXSFN-LLNDFDFJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.01
logP	0.6251
PSA	77.71
MR	45.2441
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.77665
PM7_Total_Energy_ev	-1695.73088
PM7_Electronic_Energy_ev	-8608.72927
PM7_Dipole_Debye	12.07176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.995
PM7_LUMO_Energy_ev	-4.549
PM7_COSMO_Area_square_ang	171.95
PM7_COSMO_Volue_cubic_ang	174.55
PM7_Electron_Affinity_ev	4.549
PM7_Ionization_Energy_ev	11.995
PM7_Energy_Gap_ev	7.446
PM7_Global_Hardness_ev	3.723
PM7_Global_Softness_ev	0.2686005909213
PM7_Chemical_Potential_ev	-8.272
PM7_Electronigativity_ev	8.272
PM7_Back_Donation_Energy_ev	-0.93075
PM7_Electrophilicity_ev	9.18962986838571
OPENEYE_Name	4,5,6,7-tetrahydroisothiazolo[5,4-c]pyridin-6-ium-3-one
SMILES	c12c(s[nH]c1=O)C[NH2+]CC2
Canonical_SMILES	O=c1[nH]sc2c1CC[NH2+]C2
InChI	1/C6H8N2OS/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)/p+1/fC6H9N2OS/h7-8H/q+1
InChI_3D	1S/C6H8N2OS/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)/p+1
AuxInfo	1/1/N:4,6,5,1,2,3,8,7,9,10/F:m/rA:19nCCCCCCNN+OSHHHHHHHHH/rB:d1;s1;s1;s2;s4;s3;s5s6;d3;s2s7;s4;s4;s5;s5;s6;s6;s7;s8;s8;/rC:1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;.868,1.5138,0;;3.2858,.5023,0;0,1.0058,0;3.0028,-1.2636,0;2.6938,1.3169,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;3.7858,.5023,0;-.4922,.918,0;-.1729,1.475,0;
Duplicates	ChEBI35010_p0_t1;ChEBI35010_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35010_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35010_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35010_p0_t1.sdf