CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04530_p7 (4838)

Formula C₅H₁₁NO₃S₂

MW 197.27

InChIKey YPUBRSXDQSFQBA-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.98

logP -0.9448

PSA 135.77

MR 48.2297

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.60776

PM7_Total_Energy_ev -2187.69764

PM7_Electronic_Energy_ev -10668.63438

PM7_Dipole_Debye 9.09514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.437

PM7_LUMO_Energy_ev -1.868

PM7_COSMO_Area_square_ang 210.06

PM7_COSMO_Volue_cubic_ang 218.91

PM7_Electron_Affinity_ev 1.868

PM7_Ionization_Energy_ev 9.437

PM7_Energy_Gap_ev 7.569

PM7_Global_Hardness_ev 3.7845

PM7_Global_Softness_ev 0.2642356982428326

PM7_Chemical_Potential_ev -5.6525

PM7_Electronigativity_ev 5.6525

PM7_Back_Donation_Energy_ev -0.946125

PM7_Electrophilicity_ev 4.221265193552649

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

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

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

InChI 1/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/f/h6H

InChI_3D 1S/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/p+1/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,9,7,8,10,11/E:(8,9)/F:m/E:m/rA:22cCCCCCN+OO-OSSHHHHHHHHHHH/rB:;s2;;s1s4;s5;d1;s1;s2;s3;s4s10;s2;s2;s3;s3;s4;s4;s5;s6;s6;s9;s6;/rC:;3.8301,-2.366,0;2.9641,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;4.6962,-2.866,0;2.0981,-1.366,0;1.2321,-1.866,0;4.0801,-1.933,0;3.5801,-2.799,0;2.7141,-2.299,0;3.2141,-1.433,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;5.1292,-2.616,0;-1.799,-.116,0;

Duplicates DB04530_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04530_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04530_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04530_p7.sdf

Formula	C₅H₁₁NO₃S₂
MW	197.27
InChIKey	YPUBRSXDQSFQBA-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.98
logP	-0.9448
PSA	135.77
MR	48.2297
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.60776
PM7_Total_Energy_ev	-2187.69764
PM7_Electronic_Energy_ev	-10668.63438
PM7_Dipole_Debye	9.09514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.437
PM7_LUMO_Energy_ev	-1.868
PM7_COSMO_Area_square_ang	210.06
PM7_COSMO_Volue_cubic_ang	218.91
PM7_Electron_Affinity_ev	1.868
PM7_Ionization_Energy_ev	9.437
PM7_Energy_Gap_ev	7.569
PM7_Global_Hardness_ev	3.7845
PM7_Global_Softness_ev	0.2642356982428326
PM7_Chemical_Potential_ev	-5.6525
PM7_Electronigativity_ev	5.6525
PM7_Back_Donation_Energy_ev	-0.946125
PM7_Electrophilicity_ev	4.221265193552649
OPENEYE_Name	(2~{R})-2-azaniumyl-3-(2-hydroxyethyldisulfanyl)propanoate
SMILES	C(=O)(C(CSSCCO)[NH3+])[O-]
Canonical_SMILES	OCCSSC[C@@H](C(=O)O)[NH3+]
InChI	1/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/f/h6H
InChI_3D	1S/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/p+1/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,9,7,8,10,11/E:(8,9)/F:m/E:m/rA:22cCCCCCN+OO-OSSHHHHHHHHHHH/rB:;s2;;s1s4;s5;d1;s1;s2;s3;s4s10;s2;s2;s3;s3;s4;s4;s5;s6;s6;s9;s6;/rC:;3.8301,-2.366,0;2.9641,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;4.6962,-2.866,0;2.0981,-1.366,0;1.2321,-1.866,0;4.0801,-1.933,0;3.5801,-2.799,0;2.7141,-2.299,0;3.2141,-1.433,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;5.1292,-2.616,0;-1.799,-.116,0;
Duplicates	DB04530_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04530_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04530_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04530_p7.sdf