CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04530_p0 (4837)

Formula C₅H₁₁NO₃S₂

MW 197.27

InChIKey YPUBRSXDQSFQBA-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

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 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.69

logP 0.4723

PSA 134.15

MR 46.972

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.51689

PM7_Total_Energy_ev -2188.73688

PM7_Electronic_Energy_ev -10595.17749

PM7_Dipole_Debye 1.72197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev -1.093

PM7_COSMO_Area_square_ang 213.36

PM7_COSMO_Volue_cubic_ang 223.95

PM7_Electron_Affinity_ev 1.093

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -5.1125

PM7_Electronigativity_ev 5.1125

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 3.251356667495957

OPENEYE_Name (2~{R})-2-amino-3-(2-hydroxyethyldisulfanyl)propanoic acid

SMILES C(=O)(C(CSSCCO)N)O

Canonical_SMILES OCCSSC[C@@H](C(=O)O)N

InChI 1/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/f/h8H

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

AuxInfo 1/1/N:2,3,4,5,1,6,9,7,8,10,11/E:(8,9)/F:2,3,4,5,1,6,9,8,7,10,11/rA:22cCCCCCNOOOSSHHHHHHHHHHH/rB:;s2;;s1s4;s5;d1;s1;s2;s3;s4s10;s2;s2;s3;s3;s4;s4;s5;s6;s6;s8;s9;/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;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;5.1292,-2.616,0;

Duplicates DB04530_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04530_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04530_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04530_p0.sdf

Formula	C₅H₁₁NO₃S₂
MW	197.27
InChIKey	YPUBRSXDQSFQBA-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
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	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.69
logP	0.4723
PSA	134.15
MR	46.972
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.51689
PM7_Total_Energy_ev	-2188.73688
PM7_Electronic_Energy_ev	-10595.17749
PM7_Dipole_Debye	1.72197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	-1.093
PM7_COSMO_Area_square_ang	213.36
PM7_COSMO_Volue_cubic_ang	223.95
PM7_Electron_Affinity_ev	1.093
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-5.1125
PM7_Electronigativity_ev	5.1125
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	3.251356667495957
OPENEYE_Name	(2~{R})-2-amino-3-(2-hydroxyethyldisulfanyl)propanoic acid
SMILES	C(=O)(C(CSSCCO)N)O
Canonical_SMILES	OCCSSC[C@@H](C(=O)O)N
InChI	1/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/f/h8H
InChI_3D	1S/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,9,7,8,10,11/E:(8,9)/F:2,3,4,5,1,6,9,8,7,10,11/rA:22cCCCCCNOOOSSHHHHHHHHHHH/rB:;s2;;s1s4;s5;d1;s1;s2;s3;s4s10;s2;s2;s3;s3;s4;s4;s5;s6;s6;s8;s9;/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;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;5.1292,-2.616,0;
Duplicates	DB04530_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04530_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04530_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04530_p0.sdf