CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00859_p0 (982)

Formula C₅H₁₁NO₂S

MW 149.21

InChIKey VVNCNSJFMMFHPL-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.46

logP 0.807

PSA 102.12

MR 38.5952

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.64027

PM7_Total_Energy_ev -1716.9076

PM7_Electronic_Energy_ev -8416.81896

PM7_Dipole_Debye 1.51731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.049

PM7_LUMO_Energy_ev -0.442

PM7_COSMO_Area_square_ang 170.54

PM7_COSMO_Volue_cubic_ang 181.94

PM7_Electron_Affinity_ev 0.442

PM7_Ionization_Energy_ev 9.049

PM7_Energy_Gap_ev 8.607

PM7_Global_Hardness_ev 4.3035

PM7_Global_Softness_ev 0.23236900197513652

PM7_Chemical_Potential_ev -4.7455

PM7_Electronigativity_ev 4.7455

PM7_Back_Donation_Energy_ev -1.075875

PM7_Electrophilicity_ev 2.6164482688509354

OPENEYE_Name (2~{S})-2-amino-3-methyl-3-sulfanyl-butanoic acid

SMILES C(=O)(C(C(C)(C)S)N)O

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

InChI 1/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7,8,9/E:(1,2)(7,8)/F:2,3,4,1,5,6,8,7,9/E:(1,2)/rA:20cCCCCCNOOSHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;d1;s1;s5;s2;s2;s2;s3;s3;s3;s4;s6;s6;s8;s9;/rC:;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-1.866,-1.2321,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.067,-1.116,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;-2.299,-1.4821,0;

Duplicates DB00859_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00859_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00859_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00859_p0.sdf

Formula	C₅H₁₁NO₂S
MW	149.21
InChIKey	VVNCNSJFMMFHPL-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.46
logP	0.807
PSA	102.12
MR	38.5952
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.64027
PM7_Total_Energy_ev	-1716.9076
PM7_Electronic_Energy_ev	-8416.81896
PM7_Dipole_Debye	1.51731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.049
PM7_LUMO_Energy_ev	-0.442
PM7_COSMO_Area_square_ang	170.54
PM7_COSMO_Volue_cubic_ang	181.94
PM7_Electron_Affinity_ev	0.442
PM7_Ionization_Energy_ev	9.049
PM7_Energy_Gap_ev	8.607
PM7_Global_Hardness_ev	4.3035
PM7_Global_Softness_ev	0.23236900197513652
PM7_Chemical_Potential_ev	-4.7455
PM7_Electronigativity_ev	4.7455
PM7_Back_Donation_Energy_ev	-1.075875
PM7_Electrophilicity_ev	2.6164482688509354
OPENEYE_Name	(2~{S})-2-amino-3-methyl-3-sulfanyl-butanoic acid
SMILES	C(=O)(C(C(C)(C)S)N)O
Canonical_SMILES	N[C@H](C(S)(C)C)C(=O)O
InChI	1/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7,8,9/E:(1,2)(7,8)/F:2,3,4,1,5,6,8,7,9/E:(1,2)/rA:20cCCCCCNOOSHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;d1;s1;s5;s2;s2;s2;s3;s3;s3;s4;s6;s6;s8;s9;/rC:;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-1.866,-1.2321,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.067,-1.116,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;-2.299,-1.4821,0;
Duplicates	DB00859_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00859_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00859_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00859_p0.sdf