CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43797_p0 (13281)

Formula C₅H₇NO₂

MW 113.12

InChIKey DGYHPLMPMRKMPD-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 4

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 -3.41

logP 0.1219

PSA 63.32

MR 28.7902

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.21329

PM7_Total_Energy_ev -1484.23115

PM7_Electronic_Energy_ev -6083.72478

PM7_Dipole_Debye 2.49489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.33

PM7_LUMO_Energy_ev 0.521

PM7_COSMO_Area_square_ang 152.04

PM7_COSMO_Volue_cubic_ang 146.21

PM7_Electron_Affinity_ev -0.521

PM7_Ionization_Energy_ev 10.33

PM7_Energy_Gap_ev 10.851

PM7_Global_Hardness_ev 5.4255

PM7_Global_Softness_ev 0.184314809694959

PM7_Chemical_Potential_ev -4.9045

PM7_Electronigativity_ev 4.9045

PM7_Back_Donation_Energy_ev -1.356375

PM7_Electrophilicity_ev 2.2167652981292045

OPENEYE_Name (2~{S})-2-aminopent-4-ynoic acid

SMILES C#CCC(C(=O)O)N

Canonical_SMILES N[C@H](C(=O)O)CC#C

InChI 1/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)/f/h7H

InChI_3D 1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)/t4-/m0/s1

AuxInfo 1/1/N:1,2,4,5,3,6,7,8/E:(7,8)/F:1,2,4,5,3,6,8,7/rA:15cCCCCCNOOHHHHHHH/rB:t1;;s2;s3s4;s5;d3;s3;s1;s4;s4;s5;s6;s6;s8;/rC:;1,0,0;3,1,0;2,0,0;3,0,0;4,0,0;3.866,1.5,0;2.134,1.5,0;-.5,0,0;2,.5,0;2,-.5,0;3,-.5,0;4.25,.433,0;4.25,-.433,0;2.134,2,0;

Duplicates ChEBI43797_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43797_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43797_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43797_p0.sdf

Formula	C₅H₇NO₂
MW	113.12
InChIKey	DGYHPLMPMRKMPD-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	4
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	-3.41
logP	0.1219
PSA	63.32
MR	28.7902
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.21329
PM7_Total_Energy_ev	-1484.23115
PM7_Electronic_Energy_ev	-6083.72478
PM7_Dipole_Debye	2.49489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.33
PM7_LUMO_Energy_ev	0.521
PM7_COSMO_Area_square_ang	152.04
PM7_COSMO_Volue_cubic_ang	146.21
PM7_Electron_Affinity_ev	-0.521
PM7_Ionization_Energy_ev	10.33
PM7_Energy_Gap_ev	10.851
PM7_Global_Hardness_ev	5.4255
PM7_Global_Softness_ev	0.184314809694959
PM7_Chemical_Potential_ev	-4.9045
PM7_Electronigativity_ev	4.9045
PM7_Back_Donation_Energy_ev	-1.356375
PM7_Electrophilicity_ev	2.2167652981292045
OPENEYE_Name	(2~{S})-2-aminopent-4-ynoic acid
SMILES	C#CCC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)CC#C
InChI	1/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)/f/h7H
InChI_3D	1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)/t4-/m0/s1
AuxInfo	1/1/N:1,2,4,5,3,6,7,8/E:(7,8)/F:1,2,4,5,3,6,8,7/rA:15cCCCCCNOOHHHHHHH/rB:t1;;s2;s3s4;s5;d3;s3;s1;s4;s4;s5;s6;s6;s8;/rC:;1,0,0;3,1,0;2,0,0;3,0,0;4,0,0;3.866,1.5,0;2.134,1.5,0;-.5,0,0;2,.5,0;2,-.5,0;3,-.5,0;4.25,.433,0;4.25,-.433,0;2.134,2,0;
Duplicates	ChEBI43797_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43797_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43797_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43797_p0.sdf