CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02039_p7 (2294)

Formula C₅H₉NO₃S

MW 163.19

InChIKey XCIRMLHOFVDUDP-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.76

logP -1.0388

PSA 107.31

MR 39.6769

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.65479

PM7_Total_Energy_ev -1983.82202

PM7_Electronic_Energy_ev -9073.87323

PM7_Dipole_Debye 9.53662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.524

PM7_LUMO_Energy_ev -1.507

PM7_COSMO_Area_square_ang 182.86

PM7_COSMO_Volue_cubic_ang 182.3

PM7_Electron_Affinity_ev 1.507

PM7_Ionization_Energy_ev 9.524

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -5.5155

PM7_Electronigativity_ev 5.5155

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 3.7945291567918176

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

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

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

InChI 1/C5H9NO3S/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/f/h6H

InChI_3D 1S/C5H9NO3S/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/p+1/t4-/m0/s1

AuxInfo 1/1/N:3,4,2,5,1,6,8,7,9,10/E:(8,9)/F:m/E:m/rA:19cCCCCCN+OOO-SHHHHHHHHH/rB:;s2;;s1s4;s5;d1;d2;s1;s2s4;s3;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;2.0981,-1.366,0;2.9641,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.0981,-.366,0;-.5,.866,0;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 DB02039_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02039_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02039_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02039_p7.sdf

Formula	C₅H₉NO₃S
MW	163.19
InChIKey	XCIRMLHOFVDUDP-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.76
logP	-1.0388
PSA	107.31
MR	39.6769
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.65479
PM7_Total_Energy_ev	-1983.82202
PM7_Electronic_Energy_ev	-9073.87323
PM7_Dipole_Debye	9.53662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.524
PM7_LUMO_Energy_ev	-1.507
PM7_COSMO_Area_square_ang	182.86
PM7_COSMO_Volue_cubic_ang	182.3
PM7_Electron_Affinity_ev	1.507
PM7_Ionization_Energy_ev	9.524
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-5.5155
PM7_Electronigativity_ev	5.5155
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	3.7945291567918176
OPENEYE_Name	(2~{R})-3-acetylsulfanyl-2-azaniumyl-propanoate
SMILES	C(=O)(C(CSC(=O)C)[NH3+])[O-]
Canonical_SMILES	CC(=O)SC[C@@H](C(=O)O)[NH3+]
InChI	1/C5H9NO3S/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/f/h6H
InChI_3D	1S/C5H9NO3S/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/p+1/t4-/m0/s1
AuxInfo	1/1/N:3,4,2,5,1,6,8,7,9,10/E:(8,9)/F:m/E:m/rA:19cCCCCCN+OOO-SHHHHHHHHH/rB:;s2;;s1s4;s5;d1;d2;s1;s2s4;s3;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;2.0981,-1.366,0;2.9641,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.0981,-.366,0;-.5,.866,0;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	DB02039_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02039_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02039_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02039_p7.sdf