CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38492_p0 (12356)

Formula C₃H₈N₂S

MW 104.17

InChIKey NFTYTWBQWMVJIM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 0.4425

PSA 49.36

MR 35.4454

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.14552

PM7_Total_Energy_ev -1025.10689

PM7_Electronic_Energy_ev -4368.07864

PM7_Dipole_Debye 2.89061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.742

PM7_LUMO_Energy_ev -0.259

PM7_COSMO_Area_square_ang 128.47

PM7_COSMO_Volue_cubic_ang 123.04

PM7_Electron_Affinity_ev 0.259

PM7_Ionization_Energy_ev 8.742

PM7_Energy_Gap_ev 8.483

PM7_Global_Hardness_ev 4.2415

PM7_Global_Softness_ev 0.23576564894494872

PM7_Chemical_Potential_ev -4.5005

PM7_Electronigativity_ev 4.5005

PM7_Back_Donation_Energy_ev -1.060375

PM7_Electrophilicity_ev 2.387657697748438

OPENEYE_Name 1,3,5-thiadiazinane

SMILES C1NCSCN1

Canonical_SMILES C1NCSCN1

InChI 1/C3H8N2S/c1-4-2-6-3-5-1/h4-5H,1-3H2

InChI_3D 1S/C3H8N2S/c1-4-2-6-3-5-1/h4-5H,1-3H2

AuxInfo 1/0/N:1,2,3,4,5,6/E:(2,3)(4,5)/rA:14nCCCNNSHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;s5;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.3001,.2469,0;1.3001,.2469,0;

Duplicates ChEBI38492_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38492_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38492_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38492_p0.sdf

Formula	C₃H₈N₂S
MW	104.17
InChIKey	NFTYTWBQWMVJIM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	0.4425
PSA	49.36
MR	35.4454
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.14552
PM7_Total_Energy_ev	-1025.10689
PM7_Electronic_Energy_ev	-4368.07864
PM7_Dipole_Debye	2.89061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.742
PM7_LUMO_Energy_ev	-0.259
PM7_COSMO_Area_square_ang	128.47
PM7_COSMO_Volue_cubic_ang	123.04
PM7_Electron_Affinity_ev	0.259
PM7_Ionization_Energy_ev	8.742
PM7_Energy_Gap_ev	8.483
PM7_Global_Hardness_ev	4.2415
PM7_Global_Softness_ev	0.23576564894494872
PM7_Chemical_Potential_ev	-4.5005
PM7_Electronigativity_ev	4.5005
PM7_Back_Donation_Energy_ev	-1.060375
PM7_Electrophilicity_ev	2.387657697748438
OPENEYE_Name	1,3,5-thiadiazinane
SMILES	C1NCSCN1
Canonical_SMILES	C1NCSCN1
InChI	1/C3H8N2S/c1-4-2-6-3-5-1/h4-5H,1-3H2
InChI_3D	1S/C3H8N2S/c1-4-2-6-3-5-1/h4-5H,1-3H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(2,3)(4,5)/rA:14nCCCNNSHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;s5;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.3001,.2469,0;1.3001,.2469,0;
Duplicates	ChEBI38492_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38492_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38492_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38492_p0.sdf