CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02361_p7 (2625)

Formula C₄H₉NO₂S₂

MW 167.24

InChIKey PYFNLWPQPNXHCS-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.98

logP -0.3073

PSA 115.54

MR 42.2609

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.56553

PM7_Total_Energy_ev -1742.63903

PM7_Electronic_Energy_ev -7932.49312

PM7_Dipole_Debye 9.55508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.441

PM7_LUMO_Energy_ev -1.908

PM7_COSMO_Area_square_ang 182.31

PM7_COSMO_Volue_cubic_ang 186.25

PM7_Electron_Affinity_ev 1.908

PM7_Ionization_Energy_ev 9.441

PM7_Energy_Gap_ev 7.533

PM7_Global_Hardness_ev 3.7665

PM7_Global_Softness_ev 0.265498473383778

PM7_Chemical_Potential_ev -5.6745

PM7_Electronigativity_ev 5.6745

PM7_Back_Donation_Energy_ev -0.941625

PM7_Electrophilicity_ev 4.274518817204301

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

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

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

InChI 1/C4H9NO2S2/c1-8-9-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h5H

InChI_3D 1S/C4H9NO2S2/c1-8-9-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p+1/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7,8,9/E:(6,7)/F:m/E:m/rA:18cCCCCN+OO-SSHHHHHHHHH/rB:;;s1s3;s4;d1;s1;s2;s3s8;s2;s2;s2;s3;s3;s4;s5;s5;s5;/rC:;2.9641,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.0981,-1.366,0;1.2321,-1.866,0;3.2141,-1.433,0;2.7141,-2.299,0;3.3971,-2.116,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB02361_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02361_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02361_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02361_p7.sdf

Formula	C₄H₉NO₂S₂
MW	167.24
InChIKey	PYFNLWPQPNXHCS-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.98
logP	-0.3073
PSA	115.54
MR	42.2609
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.56553
PM7_Total_Energy_ev	-1742.63903
PM7_Electronic_Energy_ev	-7932.49312
PM7_Dipole_Debye	9.55508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.441
PM7_LUMO_Energy_ev	-1.908
PM7_COSMO_Area_square_ang	182.31
PM7_COSMO_Volue_cubic_ang	186.25
PM7_Electron_Affinity_ev	1.908
PM7_Ionization_Energy_ev	9.441
PM7_Energy_Gap_ev	7.533
PM7_Global_Hardness_ev	3.7665
PM7_Global_Softness_ev	0.265498473383778
PM7_Chemical_Potential_ev	-5.6745
PM7_Electronigativity_ev	5.6745
PM7_Back_Donation_Energy_ev	-0.941625
PM7_Electrophilicity_ev	4.274518817204301
OPENEYE_Name	(2~{R})-2-azaniumyl-3-(methyldisulfanyl)propanoate
SMILES	C(=O)(C(CSSC)[NH3+])[O-]
Canonical_SMILES	CSSC[C@H]([NH3+])C(=O)O
InChI	1/C4H9NO2S2/c1-8-9-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h5H
InChI_3D	1S/C4H9NO2S2/c1-8-9-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p+1/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7,8,9/E:(6,7)/F:m/E:m/rA:18cCCCCN+OO-SSHHHHHHHHH/rB:;;s1s3;s4;d1;s1;s2;s3s8;s2;s2;s2;s3;s3;s4;s5;s5;s5;/rC:;2.9641,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.0981,-1.366,0;1.2321,-1.866,0;3.2141,-1.433,0;2.7141,-2.299,0;3.3971,-2.116,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB02361_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02361_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02361_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02361_p7.sdf