CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03275_p0 (3553)

Formula C₃H₈N₂OS

MW 120.17

InChIKey YEDNBEGNKOANMB-GLFQYTTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.2

logP 0.1294

PSA 107.91

MR 30.0788

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.48403

PM7_Total_Energy_ev -1321.43592

PM7_Electronic_Energy_ev -5497.01358

PM7_Dipole_Debye 2.64215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.375

PM7_LUMO_Energy_ev -0.925

PM7_COSMO_Area_square_ang 147.29

PM7_COSMO_Volue_cubic_ang 143.11

PM7_Electron_Affinity_ev 0.925

PM7_Ionization_Energy_ev 9.375

PM7_Energy_Gap_ev 8.45

PM7_Global_Hardness_ev 4.225

PM7_Global_Softness_ev 0.23668639053254437

PM7_Chemical_Potential_ev -5.15

PM7_Electronigativity_ev 5.15

PM7_Back_Donation_Energy_ev -1.05625

PM7_Electrophilicity_ev 3.138757396449704

OPENEYE_Name (2~{R})-2-amino-3-sulfanyl-propanamide

SMILES C(=O)(C(CS)N)N

Canonical_SMILES N[C@H](C(=O)N)CS

InChI 1/C3H8N2OS/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/f/h5H2

InChI_3D 1S/C3H8N2OS/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,5,4,6,7/F:m/rA:15cCCCNNOSHHHHHHHH/rB:;s1s2;s1;s3;d1;s2;s2;s2;s3;s4;s4;s5;s5;s7;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;.366,-1.366,0;1,0,0;-1.5,-2.5981,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-.25,1.299,0;-1,.866,0;.799,-1.116,0;.366,-1.866,0;-1.25,-3.0311,0;

Duplicates DB03275_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03275_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03275_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03275_p0.sdf

Formula	C₃H₈N₂OS
MW	120.17
InChIKey	YEDNBEGNKOANMB-GLFQYTTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.2
logP	0.1294
PSA	107.91
MR	30.0788
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.48403
PM7_Total_Energy_ev	-1321.43592
PM7_Electronic_Energy_ev	-5497.01358
PM7_Dipole_Debye	2.64215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.375
PM7_LUMO_Energy_ev	-0.925
PM7_COSMO_Area_square_ang	147.29
PM7_COSMO_Volue_cubic_ang	143.11
PM7_Electron_Affinity_ev	0.925
PM7_Ionization_Energy_ev	9.375
PM7_Energy_Gap_ev	8.45
PM7_Global_Hardness_ev	4.225
PM7_Global_Softness_ev	0.23668639053254437
PM7_Chemical_Potential_ev	-5.15
PM7_Electronigativity_ev	5.15
PM7_Back_Donation_Energy_ev	-1.05625
PM7_Electrophilicity_ev	3.138757396449704
OPENEYE_Name	(2~{R})-2-amino-3-sulfanyl-propanamide
SMILES	C(=O)(C(CS)N)N
Canonical_SMILES	N[C@H](C(=O)N)CS
InChI	1/C3H8N2OS/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/f/h5H2
InChI_3D	1S/C3H8N2OS/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,5,4,6,7/F:m/rA:15cCCCNNOSHHHHHHHH/rB:;s1s2;s1;s3;d1;s2;s2;s2;s3;s4;s4;s5;s5;s7;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;.366,-1.366,0;1,0,0;-1.5,-2.5981,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-.25,1.299,0;-1,.866,0;.799,-1.116,0;.366,-1.866,0;-1.25,-3.0311,0;
Duplicates	DB03275_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03275_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03275_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03275_p0.sdf