CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01968_p7_t0 (2213)

Formula C₂H₆NS

MW 76.14

InChIKey JLZMZFJVTNYDOT-IOYXZGFFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 10

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 1

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP -0.34

logP -0.3707

PSA 66.44

MR 23.1481

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.90559

PM7_Total_Energy_ev -682.11468

PM7_Electronic_Energy_ev -2277.24479

PM7_Dipole_Debye 4.66998

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.578

PM7_LUMO_Energy_ev -5.396

PM7_COSMO_Area_square_ang 110.61

PM7_COSMO_Volue_cubic_ang 95.81

PM7_Electron_Affinity_ev 5.396

PM7_Ionization_Energy_ev 13.578

PM7_Energy_Gap_ev 8.182

PM7_Global_Hardness_ev 4.091

PM7_Global_Softness_ev 0.24443901246638963

PM7_Chemical_Potential_ev -9.487

PM7_Electronigativity_ev 9.487

PM7_Back_Donation_Energy_ev -1.02275

PM7_Electrophilicity_ev 11.000142874602787

OPENEYE_Name [(~{Z})-2-sulfanylvinyl]ammonium

SMILES C(=CS)[NH3+]

Canonical_SMILES S/C=C[NH3+]

InChI 1/C2H5NS/c3-1-2-4/h1-2,4H,3H2/p+1/fC2H6NS/h3H/q+1

InChI_3D 1S/C2H5NS/c3-1-2-4/h1-2,4H,3H2/p+1/b2-1-

AuxInfo 1/1/N:1,2,3,4/F:m/rA:10nCCN+SHHHHHH/rB:w1;s1;s2;s1;s2;s3;s3;s4;s3;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.25,-2.1651,0;-.067,1.116,0;

Duplicates DB01968_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01968_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01968_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01968_p7_t0.sdf

Formula	C₂H₆NS
MW	76.14
InChIKey	JLZMZFJVTNYDOT-IOYXZGFFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	10
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	1
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	-0.34
logP	-0.3707
PSA	66.44
MR	23.1481
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.90559
PM7_Total_Energy_ev	-682.11468
PM7_Electronic_Energy_ev	-2277.24479
PM7_Dipole_Debye	4.66998
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.578
PM7_LUMO_Energy_ev	-5.396
PM7_COSMO_Area_square_ang	110.61
PM7_COSMO_Volue_cubic_ang	95.81
PM7_Electron_Affinity_ev	5.396
PM7_Ionization_Energy_ev	13.578
PM7_Energy_Gap_ev	8.182
PM7_Global_Hardness_ev	4.091
PM7_Global_Softness_ev	0.24443901246638963
PM7_Chemical_Potential_ev	-9.487
PM7_Electronigativity_ev	9.487
PM7_Back_Donation_Energy_ev	-1.02275
PM7_Electrophilicity_ev	11.000142874602787
OPENEYE_Name	[(~{Z})-2-sulfanylvinyl]ammonium
SMILES	C(=CS)[NH3+]
Canonical_SMILES	S/C=C[NH3+]
InChI	1/C2H5NS/c3-1-2-4/h1-2,4H,3H2/p+1/fC2H6NS/h3H/q+1
InChI_3D	1S/C2H5NS/c3-1-2-4/h1-2,4H,3H2/p+1/b2-1-
AuxInfo	1/1/N:1,2,3,4/F:m/rA:10nCCN+SHHHHHH/rB:w1;s1;s2;s1;s2;s3;s3;s4;s3;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.25,-2.1651,0;-.067,1.116,0;
Duplicates	DB01968_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01968_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01968_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01968_p7_t0.sdf