CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03611_p7 (3894)

Formula C₅H₉NO₃

MW 131.13

InChIKey HLOPMQJRUIOMJO-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.12

logP -1.1584

PSA 74.17

MR 32.4969

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.48844

PM7_Total_Energy_ev -1806.25659

PM7_Electronic_Energy_ev -7973.28657

PM7_Dipole_Debye 11.73862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev 0.169

PM7_COSMO_Area_square_ang 164.05

PM7_COSMO_Volue_cubic_ang 155.03

PM7_Electron_Affinity_ev -0.169

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 9.327

PM7_Global_Hardness_ev 4.6635

PM7_Global_Softness_ev 0.21443122118580465

PM7_Chemical_Potential_ev -4.4945

PM7_Electronigativity_ev 4.4945

PM7_Back_Donation_Energy_ev -1.165875

PM7_Electrophilicity_ev 2.165812185054144

OPENEYE_Name (~{Z},2~{S})-2-azaniumyl-4-methoxy-but-3-enoate

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

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

InChI 1/C5H9NO3/c1-9-3-2-4(6)5(7)8/h2-4H,6H2,1H3,(H,7,8)/f/h6H

InChI_3D 1S/C5H9NO3/c1-9-3-2-4(6)5(7)8/h2-4H,6H2,1H3,(H,7,8)/p+1/b3-2-/t4-/m0/s1

AuxInfo 1/1/N:4,1,2,5,3,6,7,8,9/E:(7,8)/F:m/E:m/rA:18cCCCCCN+OO-OHHHHHHHHH/rB:w1;;;s1s3;s5;d3;s3;s2s4;s1;s2;s4;s4;s4;s5;s6;s6;s6;/rC:;-.5,-.866,0;.366,1.366,0;-2,-1.7321,0;-.5,.866,0;-1,1.7321,0;.366,2.366,0;1.2321,.866,0;-1.5,-.866,0;.5,0,0;-.25,-1.299,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.25,-2.1651,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;

Duplicates DB03611_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03611_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03611_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03611_p7.sdf

Formula	C₅H₉NO₃
MW	131.13
InChIKey	HLOPMQJRUIOMJO-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.12
logP	-1.1584
PSA	74.17
MR	32.4969
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.48844
PM7_Total_Energy_ev	-1806.25659
PM7_Electronic_Energy_ev	-7973.28657
PM7_Dipole_Debye	11.73862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	0.169
PM7_COSMO_Area_square_ang	164.05
PM7_COSMO_Volue_cubic_ang	155.03
PM7_Electron_Affinity_ev	-0.169
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	9.327
PM7_Global_Hardness_ev	4.6635
PM7_Global_Softness_ev	0.21443122118580465
PM7_Chemical_Potential_ev	-4.4945
PM7_Electronigativity_ev	4.4945
PM7_Back_Donation_Energy_ev	-1.165875
PM7_Electrophilicity_ev	2.165812185054144
OPENEYE_Name	(~{Z},2~{S})-2-azaniumyl-4-methoxy-but-3-enoate
SMILES	C(=COC)C(C(=O)[O-])[NH3+]
Canonical_SMILES	CO/C=C[C@H]([NH3+])C(=O)O
InChI	1/C5H9NO3/c1-9-3-2-4(6)5(7)8/h2-4H,6H2,1H3,(H,7,8)/f/h6H
InChI_3D	1S/C5H9NO3/c1-9-3-2-4(6)5(7)8/h2-4H,6H2,1H3,(H,7,8)/p+1/b3-2-/t4-/m0/s1
AuxInfo	1/1/N:4,1,2,5,3,6,7,8,9/E:(7,8)/F:m/E:m/rA:18cCCCCCN+OO-OHHHHHHHHH/rB:w1;;;s1s3;s5;d3;s3;s2s4;s1;s2;s4;s4;s4;s5;s6;s6;s6;/rC:;-.5,-.866,0;.366,1.366,0;-2,-1.7321,0;-.5,.866,0;-1,1.7321,0;.366,2.366,0;1.2321,.866,0;-1.5,-.866,0;.5,0,0;-.25,-1.299,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.25,-2.1651,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;
Duplicates	DB03611_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03611_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03611_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03611_p7.sdf