CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35010_p0_t0 (11418)

Formula C₆H₈N₂OS

MW 156.2

InChIKey DZYJTJJQGHXSFN-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 0.8232

PSA 73.39

MR 43.4787

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.93905

PM7_Total_Energy_ev -1688.5573

PM7_Electronic_Energy_ev -8339.62088

PM7_Dipole_Debye 3.46609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.827

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 169.82

PM7_COSMO_Volue_cubic_ang 171.3

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 8.827

PM7_Energy_Gap_ev 8.22

PM7_Global_Hardness_ev 4.11

PM7_Global_Softness_ev 0.24330900243309003

PM7_Chemical_Potential_ev -4.717

PM7_Electronigativity_ev 4.717

PM7_Back_Donation_Energy_ev -1.0275

PM7_Electrophilicity_ev 2.706823479318735

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

SMILES c12c(snc1O)CNCC2

Canonical_SMILES Oc1nsc2c1CCNC2

InChI 1/C6H8N2OS/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)/f/h9H

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

AuxInfo 1/1/N:4,6,5,1,2,3,8,7,9,10/F:m/rA:18nCCCCCCNNOSHHHHHHHH/rB:d1;s1;s1;s2;s4;d3;s5s6;s3;s2s7;s4;s4;s5;s5;s6;s6;s8;s9;/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;-.4337,1.2545,0;3.4918,-1.3676,0;

Duplicates ChEBI35010_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35010_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35010_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35010_p0_t0.sdf

Formula	C₆H₈N₂OS
MW	156.2
InChIKey	DZYJTJJQGHXSFN-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	0.8232
PSA	73.39
MR	43.4787
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.93905
PM7_Total_Energy_ev	-1688.5573
PM7_Electronic_Energy_ev	-8339.62088
PM7_Dipole_Debye	3.46609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.827
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	169.82
PM7_COSMO_Volue_cubic_ang	171.3
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	8.827
PM7_Energy_Gap_ev	8.22
PM7_Global_Hardness_ev	4.11
PM7_Global_Softness_ev	0.24330900243309003
PM7_Chemical_Potential_ev	-4.717
PM7_Electronigativity_ev	4.717
PM7_Back_Donation_Energy_ev	-1.0275
PM7_Electrophilicity_ev	2.706823479318735
OPENEYE_Name	4,5,6,7-tetrahydroisothiazolo[5,4-c]pyridin-3-ol
SMILES	c12c(snc1O)CNCC2
Canonical_SMILES	Oc1nsc2c1CCNC2
InChI	1/C6H8N2OS/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)/f/h9H
InChI_3D	1S/C6H8N2OS/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)
AuxInfo	1/1/N:4,6,5,1,2,3,8,7,9,10/F:m/rA:18nCCCCCCNNOSHHHHHHHH/rB:d1;s1;s1;s2;s4;d3;s5s6;s3;s2s7;s4;s4;s5;s5;s6;s6;s8;s9;/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;-.4337,1.2545,0;3.4918,-1.3676,0;
Duplicates	ChEBI35010_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35010_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35010_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35010_p0_t0.sdf