CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02987_p7 (3274)

Formula C₅H₁₀N₂O₃S

MW 178.21

InChIKey VFKYKPOTSJWPIU-KHDUUPFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

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 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.13

logP -1.3997

PSA 133.33

MR 42.3843

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.73014

PM7_Total_Energy_ev -2184.02886

PM7_Electronic_Energy_ev -10292.97542

PM7_Dipole_Debye 8.96179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.58

PM7_LUMO_Energy_ev -1.323

PM7_COSMO_Area_square_ang 200.57

PM7_COSMO_Volue_cubic_ang 200.19

PM7_Electron_Affinity_ev 1.323

PM7_Ionization_Energy_ev 9.58

PM7_Energy_Gap_ev 8.257

PM7_Global_Hardness_ev 4.1285

PM7_Global_Softness_ev 0.24221872350732712

PM7_Chemical_Potential_ev -5.4515

PM7_Electronigativity_ev 5.4515

PM7_Back_Donation_Energy_ev -1.032125

PM7_Electrophilicity_ev 3.5992312280489283

OPENEYE_Name (2~{R})-3-(2-amino-2-oxo-ethyl)sulfanyl-2-azaniumyl-propanoate

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

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

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/h6H,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)/p+1/t3-/m0/s1

AuxInfo 1/1/N:4,3,5,1,2,7,6,8,9,10,11/E:(9,10)/F:m/E:m/rA:21cCCCCCNN+OOO-SHHHHHHHHHH/rB:;s1;;s2s4;s1;s5;d1;d2;s2;s3s4;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;/rC:;-1.134,-3.9641,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;-2.5,-4.3301,0;1,0,0;-.2679,-3.4641,0;-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;-.25,1.299,0;-1,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;

Duplicates DB02987_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02987_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02987_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02987_p7.sdf

Formula	C₅H₁₀N₂O₃S
MW	178.21
InChIKey	VFKYKPOTSJWPIU-KHDUUPFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
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	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.13
logP	-1.3997
PSA	133.33
MR	42.3843
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.73014
PM7_Total_Energy_ev	-2184.02886
PM7_Electronic_Energy_ev	-10292.97542
PM7_Dipole_Debye	8.96179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.58
PM7_LUMO_Energy_ev	-1.323
PM7_COSMO_Area_square_ang	200.57
PM7_COSMO_Volue_cubic_ang	200.19
PM7_Electron_Affinity_ev	1.323
PM7_Ionization_Energy_ev	9.58
PM7_Energy_Gap_ev	8.257
PM7_Global_Hardness_ev	4.1285
PM7_Global_Softness_ev	0.24221872350732712
PM7_Chemical_Potential_ev	-5.4515
PM7_Electronigativity_ev	5.4515
PM7_Back_Donation_Energy_ev	-1.032125
PM7_Electrophilicity_ev	3.5992312280489283
OPENEYE_Name	(2~{R})-3-(2-amino-2-oxo-ethyl)sulfanyl-2-azaniumyl-propanoate
SMILES	C(=O)(CSCC(C(=O)[O-])[NH3+])N
Canonical_SMILES	NC(=O)CSC[C@@H](C(=O)O)[NH3+]
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/h6H,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)/p+1/t3-/m0/s1
AuxInfo	1/1/N:4,3,5,1,2,7,6,8,9,10,11/E:(9,10)/F:m/E:m/rA:21cCCCCCNN+OOO-SHHHHHHHHHH/rB:;s1;;s2s4;s1;s5;d1;d2;s2;s3s4;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;/rC:;-1.134,-3.9641,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;-2.5,-4.3301,0;1,0,0;-.2679,-3.4641,0;-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;-.25,1.299,0;-1,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;
Duplicates	DB02987_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02987_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02987_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02987_p7.sdf