CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04531_p0 (4839)

Formula C₁₀H₁₃NO₂S

MW 211.28

InChIKey GHBAYRBVXCRIHT-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.74

logP 2.032

PSA 88.62

MR 57.8992

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.19242

PM7_Total_Energy_ev -2357.38729

PM7_Electronic_Energy_ev -13096.44514

PM7_Dipole_Debye 2.85213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -0.282

PM7_COSMO_Area_square_ang 243.62

PM7_COSMO_Volue_cubic_ang 256.9

PM7_Electron_Affinity_ev 0.282

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 8.523

PM7_Global_Hardness_ev 4.2615

PM7_Global_Softness_ev 0.23465915757362432

PM7_Chemical_Potential_ev -4.5435

PM7_Electronigativity_ev 4.5435

PM7_Back_Donation_Energy_ev -1.065375

PM7_Electrophilicity_ev 2.4220805174234425

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

SMILES c1ccc(cc1)CSCC(C(=O)O)N

Canonical_SMILES N[C@H](C(=O)O)CSCc1ccccc1

InChI 1/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/f/h12H

InChI_3D 1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,10,7,11,12,13,14/E:(2,3)(4,5)(12,13)/F:1,2,3,4,5,8,9,6,10,7,11,13,12,14/E:(2,3)(4,5)/rA:27cCCCCCCCCCCNOOSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s7s9;s10;d7;s7;s8s9;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,6.0104,0;0,3.0104,0;0,5.0104,0;0,6.0104,0;0,7.0104,0;-1.5,6.8764,0;-1.5,5.1444,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,6.0104,0;-.433,7.2604,0;.433,7.2604,0;-2,5.1444,0;

Duplicates DB04531_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04531_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04531_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04531_p0.sdf

Formula	C₁₀H₁₃NO₂S
MW	211.28
InChIKey	GHBAYRBVXCRIHT-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.74
logP	2.032
PSA	88.62
MR	57.8992
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.19242
PM7_Total_Energy_ev	-2357.38729
PM7_Electronic_Energy_ev	-13096.44514
PM7_Dipole_Debye	2.85213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-0.282
PM7_COSMO_Area_square_ang	243.62
PM7_COSMO_Volue_cubic_ang	256.9
PM7_Electron_Affinity_ev	0.282
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	8.523
PM7_Global_Hardness_ev	4.2615
PM7_Global_Softness_ev	0.23465915757362432
PM7_Chemical_Potential_ev	-4.5435
PM7_Electronigativity_ev	4.5435
PM7_Back_Donation_Energy_ev	-1.065375
PM7_Electrophilicity_ev	2.4220805174234425
OPENEYE_Name	(2~{R})-2-amino-3-benzylsulfanyl-propanoic acid
SMILES	c1ccc(cc1)CSCC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)CSCc1ccccc1
InChI	1/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/f/h12H
InChI_3D	1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,10,7,11,12,13,14/E:(2,3)(4,5)(12,13)/F:1,2,3,4,5,8,9,6,10,7,11,13,12,14/E:(2,3)(4,5)/rA:27cCCCCCCCCCCNOOSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s7s9;s10;d7;s7;s8s9;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,6.0104,0;0,3.0104,0;0,5.0104,0;0,6.0104,0;0,7.0104,0;-1.5,6.8764,0;-1.5,5.1444,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,6.0104,0;-.433,7.2604,0;.433,7.2604,0;-2,5.1444,0;
Duplicates	DB04531_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04531_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04531_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04531_p0.sdf