CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04339_p0 (4655)

Formula C₅H₉NO₄S

MW 179.19

InChIKey GBFLZEXEOZUWRN-AUDIXQRPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.59

logP -0.0836

PSA 125.92

MR 39.991

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.07452

PM7_Total_Energy_ev -2280.33605

PM7_Electronic_Energy_ev -10421.66586

PM7_Dipole_Debye 3.62381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.119

PM7_LUMO_Energy_ev -0.598

PM7_COSMO_Area_square_ang 196.71

PM7_COSMO_Volue_cubic_ang 198.44

PM7_Electron_Affinity_ev 0.598

PM7_Ionization_Energy_ev 9.119

PM7_Energy_Gap_ev 8.521

PM7_Global_Hardness_ev 4.2605

PM7_Global_Softness_ev 0.23471423541837813

PM7_Chemical_Potential_ev -4.8585

PM7_Electronigativity_ev 4.8585

PM7_Back_Donation_Energy_ev -1.065125

PM7_Electrophilicity_ev 2.770217374721277

OPENEYE_Name (2~{R})-2-amino-3-(carboxymethylsulfanyl)propanoic acid

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

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

InChI 1/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1

AuxInfo 1/1/N:4,3,5,1,2,6,7,9,8,10,11/E:(7,8)(9,10)/F:4,3,5,1,2,6,9,7,10,8,11/rA:20cCCCCCNOOOOSHHHHHHHHH/rB:;s1;;s2s4;s5;d1;d2;s1;s2;s3s4;s3;s3;s4;s4;s5;s6;s6;s9;s10;/rC:;-2.866,-2.9641,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-2.866,-1.9641,0;-.5,.866,0;-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;-2.25,-4.7631,0;-3,-4.3301,0;-.25,1.299,0;-4.1651,-3.2141,0;

Duplicates DB04339_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04339_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04339_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04339_p0.sdf

Formula	C₅H₉NO₄S
MW	179.19
InChIKey	GBFLZEXEOZUWRN-AUDIXQRPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.59
logP	-0.0836
PSA	125.92
MR	39.991
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.07452
PM7_Total_Energy_ev	-2280.33605
PM7_Electronic_Energy_ev	-10421.66586
PM7_Dipole_Debye	3.62381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.119
PM7_LUMO_Energy_ev	-0.598
PM7_COSMO_Area_square_ang	196.71
PM7_COSMO_Volue_cubic_ang	198.44
PM7_Electron_Affinity_ev	0.598
PM7_Ionization_Energy_ev	9.119
PM7_Energy_Gap_ev	8.521
PM7_Global_Hardness_ev	4.2605
PM7_Global_Softness_ev	0.23471423541837813
PM7_Chemical_Potential_ev	-4.8585
PM7_Electronigativity_ev	4.8585
PM7_Back_Donation_Energy_ev	-1.065125
PM7_Electrophilicity_ev	2.770217374721277
OPENEYE_Name	(2~{R})-2-amino-3-(carboxymethylsulfanyl)propanoic acid
SMILES	C(=O)(CSCC(C(=O)O)N)O
Canonical_SMILES	OC(=O)CSC[C@@H](C(=O)O)N
InChI	1/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
AuxInfo	1/1/N:4,3,5,1,2,6,7,9,8,10,11/E:(7,8)(9,10)/F:4,3,5,1,2,6,9,7,10,8,11/rA:20cCCCCCNOOOOSHHHHHHHHH/rB:;s1;;s2s4;s5;d1;d2;s1;s2;s3s4;s3;s3;s4;s4;s5;s6;s6;s9;s10;/rC:;-2.866,-2.9641,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-2.866,-1.9641,0;-.5,.866,0;-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;-2.25,-4.7631,0;-3,-4.3301,0;-.25,1.299,0;-4.1651,-3.2141,0;
Duplicates	DB04339_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04339_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04339_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04339_p0.sdf