CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02987_p0 (3273)

Formula C₅H₁₀N₂O₃S

MW 178.21

InChIKey VFKYKPOTSJWPIU-HDAMEQSMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.84

logP 0.0174

PSA 131.71

MR 41.1266

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.31653

PM7_Total_Energy_ev -2184.89882

PM7_Electronic_Energy_ev -10354.97106

PM7_Dipole_Debye 2.26439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.326

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 198.86

PM7_COSMO_Volue_cubic_ang 201.43

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 9.326

PM7_Energy_Gap_ev 8.468

PM7_Global_Hardness_ev 4.234

PM7_Global_Softness_ev 0.23618327822390175

PM7_Chemical_Potential_ev -5.092

PM7_Electronigativity_ev 5.092

PM7_Back_Donation_Energy_ev -1.0585

PM7_Electrophilicity_ev 3.0619348134152102

OPENEYE_Name (2~{R})-2-amino-3-(2-amino-2-oxo-ethyl)sulfanyl-propanoic acid

SMILES C(=O)(CSCC(C(=O)O)N)N

Canonical_SMILES NC(=O)CSC[C@@H](C(=O)O)N

InChI 1/C5H10N2O3S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/f/h9H,7H2

InChI_3D 1S/C5H10N2O3S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1

AuxInfo 1/1/N:4,3,5,1,2,7,6,8,9,10,11/E:(9,10)/F:4,3,5,1,2,7,6,8,10,9,11/rA:21cCCCCCNNOOOSHHHHHHHHHH/rB:;s1;;s2s4;s1;s5;d1;d2;s2;s3s4;s3;s3;s4;s4;s5;s6;s6;s7;s7;s10;/rC:;-2.866,-2.9641,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;-2.5,-4.3301,0;1,0,0;-2.866,-1.9641,0;-3.7321,-3.4641,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-.25,1.299,0;-1,.866,0;-2.25,-4.7631,0;-3,-4.3301,0;-4.1651,-3.2141,0;

Duplicates DB02987_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02987_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02987_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02987_p0.sdf

Formula	C₅H₁₀N₂O₃S
MW	178.21
InChIKey	VFKYKPOTSJWPIU-HDAMEQSMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.84
logP	0.0174
PSA	131.71
MR	41.1266
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.31653
PM7_Total_Energy_ev	-2184.89882
PM7_Electronic_Energy_ev	-10354.97106
PM7_Dipole_Debye	2.26439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.326
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	198.86
PM7_COSMO_Volue_cubic_ang	201.43
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	9.326
PM7_Energy_Gap_ev	8.468
PM7_Global_Hardness_ev	4.234
PM7_Global_Softness_ev	0.23618327822390175
PM7_Chemical_Potential_ev	-5.092
PM7_Electronigativity_ev	5.092
PM7_Back_Donation_Energy_ev	-1.0585
PM7_Electrophilicity_ev	3.0619348134152102
OPENEYE_Name	(2~{R})-2-amino-3-(2-amino-2-oxo-ethyl)sulfanyl-propanoic acid
SMILES	C(=O)(CSCC(C(=O)O)N)N
Canonical_SMILES	NC(=O)CSC[C@@H](C(=O)O)N
InChI	1/C5H10N2O3S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/f/h9H,7H2
InChI_3D	1S/C5H10N2O3S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
AuxInfo	1/1/N:4,3,5,1,2,7,6,8,9,10,11/E:(9,10)/F:4,3,5,1,2,7,6,8,10,9,11/rA:21cCCCCCNNOOOSHHHHHHHHHH/rB:;s1;;s2s4;s1;s5;d1;d2;s2;s3s4;s3;s3;s4;s4;s5;s6;s6;s7;s7;s10;/rC:;-2.866,-2.9641,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;-2.5,-4.3301,0;1,0,0;-2.866,-1.9641,0;-3.7321,-3.4641,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-.25,1.299,0;-1,.866,0;-2.25,-4.7631,0;-3,-4.3301,0;-4.1651,-3.2141,0;
Duplicates	DB02987_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02987_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02987_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02987_p0.sdf