CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38492_p7 (12357)

Formula C₃H₉N₂S

MW 105.18

InChIKey NFTYTWBQWMVJIM-LSCSUNENNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 15

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 0.6567

PSA 53.94

MR 36.4081

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.37393

PM7_Total_Energy_ev -1031.57022

PM7_Electronic_Energy_ev -4576.4848

PM7_Dipole_Debye 5.86223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.257

PM7_LUMO_Energy_ev -4.679

PM7_COSMO_Area_square_ang 130.73

PM7_COSMO_Volue_cubic_ang 125.43

PM7_Electron_Affinity_ev 4.679

PM7_Ionization_Energy_ev 13.257

PM7_Energy_Gap_ev 8.578

PM7_Global_Hardness_ev 4.289

PM7_Global_Softness_ev 0.23315458148752624

PM7_Chemical_Potential_ev -8.968

PM7_Electronigativity_ev 8.968

PM7_Back_Donation_Energy_ev -1.07225

PM7_Electrophilicity_ev 9.375731405922126

OPENEYE_Name 1,3,5-thiadiazinan-3-ium

SMILES C1NCSC[NH2+]1

Canonical_SMILES C1NC[NH2+]CS1

InChI 1/C3H8N2S/c1-4-2-6-3-5-1/h4-5H,1-3H2/p+1/fC3H9N2S/h4H/q+1

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

AuxInfo 1/1/N:1,2,3,4,5,6/E:(2,3)(4,5)/F:1,3,2,5,4,6/rA:15nCCCNN+SHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;s5;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;1.36,.5838,0;1.0376,.0273,0;

Duplicates ChEBI38492_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38492_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38492_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38492_p7.sdf

Formula	C₃H₉N₂S
MW	105.18
InChIKey	NFTYTWBQWMVJIM-LSCSUNENNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	15
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	0.6567
PSA	53.94
MR	36.4081
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.37393
PM7_Total_Energy_ev	-1031.57022
PM7_Electronic_Energy_ev	-4576.4848
PM7_Dipole_Debye	5.86223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.257
PM7_LUMO_Energy_ev	-4.679
PM7_COSMO_Area_square_ang	130.73
PM7_COSMO_Volue_cubic_ang	125.43
PM7_Electron_Affinity_ev	4.679
PM7_Ionization_Energy_ev	13.257
PM7_Energy_Gap_ev	8.578
PM7_Global_Hardness_ev	4.289
PM7_Global_Softness_ev	0.23315458148752624
PM7_Chemical_Potential_ev	-8.968
PM7_Electronigativity_ev	8.968
PM7_Back_Donation_Energy_ev	-1.07225
PM7_Electrophilicity_ev	9.375731405922126
OPENEYE_Name	1,3,5-thiadiazinan-3-ium
SMILES	C1NCSC[NH2+]1
Canonical_SMILES	C1NC[NH2+]CS1
InChI	1/C3H8N2S/c1-4-2-6-3-5-1/h4-5H,1-3H2/p+1/fC3H9N2S/h4H/q+1
InChI_3D	1S/C3H8N2S/c1-4-2-6-3-5-1/h4-5H,1-3H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6/E:(2,3)(4,5)/F:1,3,2,5,4,6/rA:15nCCCNN+SHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;s5;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;1.36,.5838,0;1.0376,.0273,0;
Duplicates	ChEBI38492_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38492_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38492_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38492_p7.sdf