CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04422_p7 (4733)

Formula C₄H₉NO₂S

MW 135.18

InChIKey FFFHZYDWPBMWHY-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 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 -2.51

logP -0.9986

PSA 103.74

MR 35.0079

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.09445

PM7_Total_Energy_ev -1565.80298

PM7_Electronic_Energy_ev -6862.71256

PM7_Dipole_Debye 9.47313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.214

PM7_LUMO_Energy_ev -0.675

PM7_COSMO_Area_square_ang 161.82

PM7_COSMO_Volue_cubic_ang 159.65

PM7_Electron_Affinity_ev 0.675

PM7_Ionization_Energy_ev 9.214

PM7_Energy_Gap_ev 8.539

PM7_Global_Hardness_ev 4.2695

PM7_Global_Softness_ev 0.23421946363742827

PM7_Chemical_Potential_ev -4.9445

PM7_Electronigativity_ev 4.9445

PM7_Back_Donation_Energy_ev -1.067375

PM7_Electrophilicity_ev 2.8631081215599017

OPENEYE_Name (2~{S})-2-azaniumyl-4-sulfanyl-butanoate

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

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

InChI 1/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/f/h5H

InChI_3D 1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(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:;s2;s1s2;s4;d1;s1;s3;s2;s2;s3;s3;s4;s5;s5;s8;s5;/rC:;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;2.5311,-2.116,0;-1.799,-.116,0;

Duplicates DB04422_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04422_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04422_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04422_p7.sdf

Formula	C₄H₉NO₂S
MW	135.18
InChIKey	FFFHZYDWPBMWHY-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	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	-2.51
logP	-0.9986
PSA	103.74
MR	35.0079
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.09445
PM7_Total_Energy_ev	-1565.80298
PM7_Electronic_Energy_ev	-6862.71256
PM7_Dipole_Debye	9.47313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.214
PM7_LUMO_Energy_ev	-0.675
PM7_COSMO_Area_square_ang	161.82
PM7_COSMO_Volue_cubic_ang	159.65
PM7_Electron_Affinity_ev	0.675
PM7_Ionization_Energy_ev	9.214
PM7_Energy_Gap_ev	8.539
PM7_Global_Hardness_ev	4.2695
PM7_Global_Softness_ev	0.23421946363742827
PM7_Chemical_Potential_ev	-4.9445
PM7_Electronigativity_ev	4.9445
PM7_Back_Donation_Energy_ev	-1.067375
PM7_Electrophilicity_ev	2.8631081215599017
OPENEYE_Name	(2~{S})-2-azaniumyl-4-sulfanyl-butanoate
SMILES	C(=O)(C(CCS)[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@@H]([NH3+])CCS
InChI	1/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/f/h5H
InChI_3D	1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(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:;s2;s1s2;s4;d1;s1;s3;s2;s2;s3;s3;s4;s5;s5;s8;s5;/rC:;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;2.5311,-2.116,0;-1.799,-.116,0;
Duplicates	DB04422_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04422_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04422_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04422_p7.sdf