CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02216_p7 (2469)

Formula C₄H₉NO₂S

MW 135.18

InChIKey IDIDJDIHTAOVLG-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 3

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 -2.72

logP -0.9555

PSA 90.24

MR 34.6699

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.22761

PM7_Total_Energy_ev -1565.5576

PM7_Electronic_Energy_ev -6771.46674

PM7_Dipole_Debye 10.56679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.316

PM7_LUMO_Energy_ev -0.946

PM7_COSMO_Area_square_ang 161.25

PM7_COSMO_Volue_cubic_ang 157.64

PM7_Electron_Affinity_ev 0.946

PM7_Ionization_Energy_ev 9.316

PM7_Energy_Gap_ev 8.37

PM7_Global_Hardness_ev 4.185

PM7_Global_Softness_ev 0.23894862604540024

PM7_Chemical_Potential_ev -5.131

PM7_Electronigativity_ev 5.131

PM7_Back_Donation_Energy_ev -1.04625

PM7_Electrophilicity_ev 3.1454194743130226

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

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

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

InChI 1/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h5H

InChI_3D 1S/C4H9NO2S/c1-8-2-3(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/E:(6,7)/F:m/E:m/rA:17cCCCCN+OO-SHHHHHHHHH/rB:;;s1s3;s4;d1;s1;s2s3;s2;s2;s2;s3;s3;s4;s5;s5;s5;/rC:;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB02216_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02216_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02216_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02216_p7.sdf

Formula	C₄H₉NO₂S
MW	135.18
InChIKey	IDIDJDIHTAOVLG-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	3
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	-2.72
logP	-0.9555
PSA	90.24
MR	34.6699
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.22761
PM7_Total_Energy_ev	-1565.5576
PM7_Electronic_Energy_ev	-6771.46674
PM7_Dipole_Debye	10.56679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.316
PM7_LUMO_Energy_ev	-0.946
PM7_COSMO_Area_square_ang	161.25
PM7_COSMO_Volue_cubic_ang	157.64
PM7_Electron_Affinity_ev	0.946
PM7_Ionization_Energy_ev	9.316
PM7_Energy_Gap_ev	8.37
PM7_Global_Hardness_ev	4.185
PM7_Global_Softness_ev	0.23894862604540024
PM7_Chemical_Potential_ev	-5.131
PM7_Electronigativity_ev	5.131
PM7_Back_Donation_Energy_ev	-1.04625
PM7_Electrophilicity_ev	3.1454194743130226
OPENEYE_Name	(2~{R})-2-azaniumyl-3-methylsulfanyl-propanoate
SMILES	C(=O)(C(CSC)[NH3+])[O-]
Canonical_SMILES	CSC[C@H]([NH3+])C(=O)O
InChI	1/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h5H
InChI_3D	1S/C4H9NO2S/c1-8-2-3(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/E:(6,7)/F:m/E:m/rA:17cCCCCN+OO-SHHHHHHHHH/rB:;;s1s3;s4;d1;s1;s2s3;s2;s2;s2;s3;s3;s4;s5;s5;s5;/rC:;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB02216_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02216_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02216_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02216_p7.sdf