CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04339_p7 (4656)

Formula C₅H₈NO₄S

MW 178.18

InChIKey GBFLZEXEOZUWRN-AQHSBWSHNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.17

logP -1.5007

PSA 127.54

MR 41.2487

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.76727

PM7_Total_Energy_ev -2269.18413

PM7_Electronic_Energy_ev -10885.11471

PM7_Dipole_Debye 5.67201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.767

PM7_LUMO_Energy_ev 2.799

PM7_COSMO_Area_square_ang 179.78

PM7_COSMO_Volue_cubic_ang 188.46

PM7_Electron_Affinity_ev -2.799

PM7_Ionization_Energy_ev 5.767

PM7_Energy_Gap_ev 8.566

PM7_Global_Hardness_ev 4.283

PM7_Global_Softness_ev 0.23348120476301656

PM7_Chemical_Potential_ev -1.484

PM7_Electronigativity_ev 1.484

PM7_Back_Donation_Energy_ev -1.07075

PM7_Electrophilicity_ev 0.25709269203829094

OPENEYE_Name (2~{R})-2-azaniumyl-3-(carboxylatomethylsulfanyl)propanoate

SMILES C(=O)(CSCC(C(=O)[O-])[NH3+])[O-]

Canonical_SMILES OC(=O)CSC[C@@H](C(=O)O)[NH3+]

InChI 1/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/fC5H8NO4S/h6H/q-1

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)/p+1/t3-/m0/s1

AuxInfo 1/1/N:4,3,5,1,2,6,7,9,8,10,11/E:(7,8)(9,10)/F:m/E:m/rA:19cCCCCCN+OOO-O-SHHHHHHHH/rB:;s1;;s2s4;s5;d1;d2;s1;s2;s3s4;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;-1.134,-3.9641,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-.2679,-3.4641,0;-.5,.866,0;-1.134,-4.9641,0;-1,-1.7321,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;

Duplicates DB04339_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04339_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04339_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04339_p7.sdf

Formula	C₅H₈NO₄S
MW	178.18
InChIKey	GBFLZEXEOZUWRN-AQHSBWSHNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.17
logP	-1.5007
PSA	127.54
MR	41.2487
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.76727
PM7_Total_Energy_ev	-2269.18413
PM7_Electronic_Energy_ev	-10885.11471
PM7_Dipole_Debye	5.67201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.767
PM7_LUMO_Energy_ev	2.799
PM7_COSMO_Area_square_ang	179.78
PM7_COSMO_Volue_cubic_ang	188.46
PM7_Electron_Affinity_ev	-2.799
PM7_Ionization_Energy_ev	5.767
PM7_Energy_Gap_ev	8.566
PM7_Global_Hardness_ev	4.283
PM7_Global_Softness_ev	0.23348120476301656
PM7_Chemical_Potential_ev	-1.484
PM7_Electronigativity_ev	1.484
PM7_Back_Donation_Energy_ev	-1.07075
PM7_Electrophilicity_ev	0.25709269203829094
OPENEYE_Name	(2~{R})-2-azaniumyl-3-(carboxylatomethylsulfanyl)propanoate
SMILES	C(=O)(CSCC(C(=O)[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)CSC[C@@H](C(=O)O)[NH3+]
InChI	1/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/fC5H8NO4S/h6H/q-1
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)/p+1/t3-/m0/s1
AuxInfo	1/1/N:4,3,5,1,2,6,7,9,8,10,11/E:(7,8)(9,10)/F:m/E:m/rA:19cCCCCCN+OOO-O-SHHHHHHHH/rB:;s1;;s2s4;s5;d1;d2;s1;s2;s3s4;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;-1.134,-3.9641,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-.2679,-3.4641,0;-.5,.866,0;-1.134,-4.9641,0;-1,-1.7321,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;
Duplicates	DB04339_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04339_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04339_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04339_p7.sdf