CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03191_p0 (3462)

Formula C₅H₉NO₃

MW 131.13

InChIKey HKPCHCJYQVJLIZ-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -4.1

logP -0.1125

PSA 75.85

MR 29.5992

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.98693

PM7_Total_Energy_ev -1806.85002

PM7_Electronic_Energy_ev -8022.77888

PM7_Dipole_Debye 2.31221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.544

PM7_LUMO_Energy_ev 0.205

PM7_COSMO_Area_square_ang 161.18

PM7_COSMO_Volue_cubic_ang 158.44

PM7_Electron_Affinity_ev -0.205

PM7_Ionization_Energy_ev 10.544

PM7_Energy_Gap_ev 10.749

PM7_Global_Hardness_ev 5.3745

PM7_Global_Softness_ev 0.18606381989022236

PM7_Chemical_Potential_ev -5.1695

PM7_Electronigativity_ev 5.1695

PM7_Back_Donation_Energy_ev -1.343625

PM7_Electrophilicity_ev 2.4861596660154435

OPENEYE_Name (2~{S})-2-amino-3-[(2~{S})-oxiran-2-yl]propanoic acid

SMILES C(=O)(C(CC1CO1)N)O

Canonical_SMILES N[C@H](C(=O)O)C[C@H]1CO1

InChI 1/C5H9NO3/c6-4(5(7)8)1-3-2-9-3/h3-4H,1-2,6H2,(H,7,8)/f/h7H

InChI_3D 1S/C5H9NO3/c6-4(5(7)8)1-3-2-9-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1

AuxInfo 1/1/N:4,2,3,5,1,6,7,9,8/E:(7,8)/F:4,2,3,5,1,6,9,7,8/rA:18cCCCCCNOOOHHHHHHHHH/rB:;s2;s3;s1s4;s5;d1;s2s3;s1;s2;s2;s3;s4;s4;s5;s6;s6;s9;/rC:3.8198,1.024,0;;1,0,0;1.9399,.3413,0;2.8799,.6827,0;2.5385,1.6226,0;3.9942,2.0087,0;.5,.8682,0;4.5854,.3807,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;2.1106,-.1286,0;1.7693,.8113,0;3.0505,.2127,0;2.8602,2.0054,0;2.0462,1.7098,0;5.0554,.5513,0;

Duplicates DB03191_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03191_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03191_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03191_p0.sdf

Formula	C₅H₉NO₃
MW	131.13
InChIKey	HKPCHCJYQVJLIZ-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-4.1
logP	-0.1125
PSA	75.85
MR	29.5992
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.98693
PM7_Total_Energy_ev	-1806.85002
PM7_Electronic_Energy_ev	-8022.77888
PM7_Dipole_Debye	2.31221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.544
PM7_LUMO_Energy_ev	0.205
PM7_COSMO_Area_square_ang	161.18
PM7_COSMO_Volue_cubic_ang	158.44
PM7_Electron_Affinity_ev	-0.205
PM7_Ionization_Energy_ev	10.544
PM7_Energy_Gap_ev	10.749
PM7_Global_Hardness_ev	5.3745
PM7_Global_Softness_ev	0.18606381989022236
PM7_Chemical_Potential_ev	-5.1695
PM7_Electronigativity_ev	5.1695
PM7_Back_Donation_Energy_ev	-1.343625
PM7_Electrophilicity_ev	2.4861596660154435
OPENEYE_Name	(2~{S})-2-amino-3-[(2~{S})-oxiran-2-yl]propanoic acid
SMILES	C(=O)(C(CC1CO1)N)O
Canonical_SMILES	N[C@H](C(=O)O)C[C@H]1CO1
InChI	1/C5H9NO3/c6-4(5(7)8)1-3-2-9-3/h3-4H,1-2,6H2,(H,7,8)/f/h7H
InChI_3D	1S/C5H9NO3/c6-4(5(7)8)1-3-2-9-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1
AuxInfo	1/1/N:4,2,3,5,1,6,7,9,8/E:(7,8)/F:4,2,3,5,1,6,9,7,8/rA:18cCCCCCNOOOHHHHHHHHH/rB:;s2;s3;s1s4;s5;d1;s2s3;s1;s2;s2;s3;s4;s4;s5;s6;s6;s9;/rC:3.8198,1.024,0;;1,0,0;1.9399,.3413,0;2.8799,.6827,0;2.5385,1.6226,0;3.9942,2.0087,0;.5,.8682,0;4.5854,.3807,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;2.1106,-.1286,0;1.7693,.8113,0;3.0505,.2127,0;2.8602,2.0054,0;2.0462,1.7098,0;5.0554,.5513,0;
Duplicates	DB03191_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03191_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03191_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03191_p0.sdf