CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38534_t0 (12367)

Formula C₃H₇NOS

MW 105.15

InChIKey TYEVWCPZVQACAE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 2

Unbranched_Chain 2

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 1.8

logP 1.157

PSA 57.89

MR 28.5405

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.35049

PM7_Total_Energy_ev -1120.11245

PM7_Electronic_Energy_ev -4213.24885

PM7_Dipole_Debye 1.55199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev -0.347

PM7_COSMO_Area_square_ang 137.04

PM7_COSMO_Volue_cubic_ang 128.92

PM7_Electron_Affinity_ev 0.347

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 8.392

PM7_Global_Hardness_ev 4.196

PM7_Global_Softness_ev 0.23832221163012393

PM7_Chemical_Potential_ev -4.543

PM7_Electronigativity_ev 4.543

PM7_Back_Donation_Energy_ev -1.049

PM7_Electrophilicity_ev 2.459348069590086

OPENEYE_Name methyl (1~{Z})-~{N}-hydroxyethanimidothioate

SMILES C(=NO)(C)SC

Canonical_SMILES C/C(=N/O)/SC

InChI 1/C3H7NOS/c1-3(4-5)6-2/h5H,1-2H3

InChI_3D 1S/C3H7NOS/c1-3(4-5)6-2/h5H,1-2H3/b4-3-

AuxInfo 1/0/N:2,3,1,4,5,6/rA:13nCCCNOSHHHHHHH/rB:s1;;w1;s4;s1s3;s2;s2;s2;s3;s3;s3;s5;/rC:;-.5,-.866,0;0,1.7321,0;1,0,0;1.5,.866,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;2,.866,0;

Duplicates ChEBI38534_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38534_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38534_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38534_t0.sdf

Formula	C₃H₇NOS
MW	105.15
InChIKey	TYEVWCPZVQACAE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	2
Unbranched_Chain	2
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	1.8
logP	1.157
PSA	57.89
MR	28.5405
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.35049
PM7_Total_Energy_ev	-1120.11245
PM7_Electronic_Energy_ev	-4213.24885
PM7_Dipole_Debye	1.55199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	-0.347
PM7_COSMO_Area_square_ang	137.04
PM7_COSMO_Volue_cubic_ang	128.92
PM7_Electron_Affinity_ev	0.347
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	8.392
PM7_Global_Hardness_ev	4.196
PM7_Global_Softness_ev	0.23832221163012393
PM7_Chemical_Potential_ev	-4.543
PM7_Electronigativity_ev	4.543
PM7_Back_Donation_Energy_ev	-1.049
PM7_Electrophilicity_ev	2.459348069590086
OPENEYE_Name	methyl (1~{Z})-~{N}-hydroxyethanimidothioate
SMILES	C(=NO)(C)SC
Canonical_SMILES	C/C(=N/O)/SC
InChI	1/C3H7NOS/c1-3(4-5)6-2/h5H,1-2H3
InChI_3D	1S/C3H7NOS/c1-3(4-5)6-2/h5H,1-2H3/b4-3-
AuxInfo	1/0/N:2,3,1,4,5,6/rA:13nCCCNOSHHHHHHH/rB:s1;;w1;s4;s1s3;s2;s2;s2;s3;s3;s3;s5;/rC:;-.5,-.866,0;0,1.7321,0;1,0,0;1.5,.866,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;2,.866,0;
Duplicates	ChEBI38534_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38534_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38534_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38534_t0.sdf