CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02761_p7 (3032)

Formula C₃H₇NO₂S₂

MW 153.21

InChIKey XBKONSCREBSMCS-JLSKMEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.27

logP -0.7405

PSA 129.04

MR 37.7919

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.20171

PM7_Total_Energy_ev -1592.71262

PM7_Electronic_Energy_ev -6770.46774

PM7_Dipole_Debye 10.52236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -1.164

PM7_COSMO_Area_square_ang 162.86

PM7_COSMO_Volue_cubic_ang 165.59

PM7_Electron_Affinity_ev 1.164

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 7.862

PM7_Global_Hardness_ev 3.931

PM7_Global_Softness_ev 0.2543881963876876

PM7_Chemical_Potential_ev -5.095

PM7_Electronigativity_ev 5.095

PM7_Back_Donation_Energy_ev -0.98275

PM7_Electrophilicity_ev 3.301834774866446

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

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

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

InChI 1/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/f/h4H

InChI_3D 1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,5,6,7,8/E:(5,6)/F:m/E:m/rA:15cCCCN+OO-SSHHHHHHH/rB:;s1s2;s3;d1;s1;;s2s7;s2;s2;s3;s4;s4;s7;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-2.866,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;1.6651,-3.116,0;-1.799,-.116,0;

Duplicates DB02761_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02761_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02761_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02761_p7.sdf

Formula	C₃H₇NO₂S₂
MW	153.21
InChIKey	XBKONSCREBSMCS-JLSKMEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.27
logP	-0.7405
PSA	129.04
MR	37.7919
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.20171
PM7_Total_Energy_ev	-1592.71262
PM7_Electronic_Energy_ev	-6770.46774
PM7_Dipole_Debye	10.52236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-1.164
PM7_COSMO_Area_square_ang	162.86
PM7_COSMO_Volue_cubic_ang	165.59
PM7_Electron_Affinity_ev	1.164
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	7.862
PM7_Global_Hardness_ev	3.931
PM7_Global_Softness_ev	0.2543881963876876
PM7_Chemical_Potential_ev	-5.095
PM7_Electronigativity_ev	5.095
PM7_Back_Donation_Energy_ev	-0.98275
PM7_Electrophilicity_ev	3.301834774866446
OPENEYE_Name	(2~{R})-2-azaniumyl-3-(disulfanyl)propanoate
SMILES	C(=O)(C(CSS)[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@@H]([NH3+])CSS
InChI	1/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/f/h4H
InChI_3D	1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,5,6,7,8/E:(5,6)/F:m/E:m/rA:15cCCCN+OO-SSHHHHHHH/rB:;s1s2;s3;d1;s1;;s2s7;s2;s2;s3;s4;s4;s7;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-2.866,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;1.6651,-3.116,0;-1.799,-.116,0;
Duplicates	DB02761_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02761_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02761_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02761_p7.sdf