CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04217_p7 (4527)

Formula C₄H₅NO₂

MW 99.09

InChIKey DSUAJFIEKRKPEE-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.79

logP -1.6853

PSA 64.94

MR 25.2409

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.60879

PM7_Total_Energy_ev -1333.1171

PM7_Electronic_Energy_ev -4898.43523

PM7_Dipole_Debye 10.968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.539

PM7_LUMO_Energy_ev -0.084

PM7_COSMO_Area_square_ang 133.07

PM7_COSMO_Volue_cubic_ang 120.17

PM7_Electron_Affinity_ev 0.084

PM7_Ionization_Energy_ev 9.539

PM7_Energy_Gap_ev 9.455

PM7_Global_Hardness_ev 4.7275

PM7_Global_Softness_ev 0.21152829190904285

PM7_Chemical_Potential_ev -4.8115

PM7_Electronigativity_ev 4.8115

PM7_Back_Donation_Energy_ev -1.181875

PM7_Electrophilicity_ev 2.448496271813855

OPENEYE_Name (2~{S})-2-azaniumylbut-3-ynoate

SMILES C#CC(C(=O)[O-])[NH3+]

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

InChI 1/C4H5NO2/c1-2-3(5)4(6)7/h1,3H,5H2,(H,6,7)/f/h5H

InChI_3D 1S/C4H5NO2/c1-2-3(5)4(6)7/h1,3H,5H2,(H,6,7)/p+1/t3-/m0/s1

AuxInfo 1/1/N:1,2,4,3,5,6,7/E:(6,7)/F:m/E:m/rA:12cCCCCN+OO-HHHHH/rB:t1;;s2s3;s4;d3;s3;s1;s4;s5;s5;s5;/rC:;1,0,0;3,0,0;2,0,0;2,1,0;3.5,-.866,0;3.5,.866,0;-.5,0,0;2,-.5,0;1.5,1,0;2.5,1,0;2,1.5,0;

Duplicates DB04217_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04217_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04217_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04217_p7.sdf

Formula	C₄H₅NO₂
MW	99.09
InChIKey	DSUAJFIEKRKPEE-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.79
logP	-1.6853
PSA	64.94
MR	25.2409
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.60879
PM7_Total_Energy_ev	-1333.1171
PM7_Electronic_Energy_ev	-4898.43523
PM7_Dipole_Debye	10.968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.539
PM7_LUMO_Energy_ev	-0.084
PM7_COSMO_Area_square_ang	133.07
PM7_COSMO_Volue_cubic_ang	120.17
PM7_Electron_Affinity_ev	0.084
PM7_Ionization_Energy_ev	9.539
PM7_Energy_Gap_ev	9.455
PM7_Global_Hardness_ev	4.7275
PM7_Global_Softness_ev	0.21152829190904285
PM7_Chemical_Potential_ev	-4.8115
PM7_Electronigativity_ev	4.8115
PM7_Back_Donation_Energy_ev	-1.181875
PM7_Electrophilicity_ev	2.448496271813855
OPENEYE_Name	(2~{S})-2-azaniumylbut-3-ynoate
SMILES	C#CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@@H]([NH3+])C#C
InChI	1/C4H5NO2/c1-2-3(5)4(6)7/h1,3H,5H2,(H,6,7)/f/h5H
InChI_3D	1S/C4H5NO2/c1-2-3(5)4(6)7/h1,3H,5H2,(H,6,7)/p+1/t3-/m0/s1
AuxInfo	1/1/N:1,2,4,3,5,6,7/E:(6,7)/F:m/E:m/rA:12cCCCCN+OO-HHHHH/rB:t1;;s2s3;s4;d3;s3;s1;s4;s5;s5;s5;/rC:;1,0,0;3,0,0;2,0,0;2,1,0;3.5,-.866,0;3.5,.866,0;-.5,0,0;2,-.5,0;1.5,1,0;2.5,1,0;2,1.5,0;
Duplicates	DB04217_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04217_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04217_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04217_p7.sdf