CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI24326 (7453)

Formula C₅H₉NO₃

MW 131.13

InChIKey GTFMAONWNTUZEW-BTWXMGOJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.48

logP 0.4269

PSA 80.39

MR 30.8282

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.14402

PM7_Total_Energy_ev -1809.03308

PM7_Electronic_Energy_ev -7773.61225

PM7_Dipole_Debye 3.65081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.429

PM7_LUMO_Energy_ev 0.651

PM7_COSMO_Area_square_ang 165.56

PM7_COSMO_Volue_cubic_ang 157.99

PM7_Electron_Affinity_ev -0.651

PM7_Ionization_Energy_ev 10.429

PM7_Energy_Gap_ev 11.08

PM7_Global_Hardness_ev 5.54

PM7_Global_Softness_ev 0.18050541516245489

PM7_Chemical_Potential_ev -4.889

PM7_Electronigativity_ev 4.889

PM7_Back_Donation_Energy_ev -1.385

PM7_Electrophilicity_ev 2.1572491877256317

OPENEYE_Name 5-amino-5-oxo-pentanoic acid

SMILES C(=O)(CCCC(=O)O)N

Canonical_SMILES NC(=O)CCCC(=O)O

InChI 1/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)/f/h8H,6H2

InChI_3D 1S/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)

AuxInfo 1/1/N:5,3,4,1,2,6,7,8,9/E:(8,9)/F:5,3,4,1,2,6,7,9,8/rA:18nCCCCCNOOOHHHHHHHHH/rB:;s1;s2;s3s4;s1;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-3,-3.4641,0;-1.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;-1,.866,0;-1.75,-4.7631,0;

Duplicates ChEBI24326

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024250-0000024499/ChEBI24326.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024250-0000024499/ChEBI24326.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024250-0000024499/ChEBI24326.sdf

Formula	C₅H₉NO₃
MW	131.13
InChIKey	GTFMAONWNTUZEW-BTWXMGOJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.48
logP	0.4269
PSA	80.39
MR	30.8282
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.14402
PM7_Total_Energy_ev	-1809.03308
PM7_Electronic_Energy_ev	-7773.61225
PM7_Dipole_Debye	3.65081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.429
PM7_LUMO_Energy_ev	0.651
PM7_COSMO_Area_square_ang	165.56
PM7_COSMO_Volue_cubic_ang	157.99
PM7_Electron_Affinity_ev	-0.651
PM7_Ionization_Energy_ev	10.429
PM7_Energy_Gap_ev	11.08
PM7_Global_Hardness_ev	5.54
PM7_Global_Softness_ev	0.18050541516245489
PM7_Chemical_Potential_ev	-4.889
PM7_Electronigativity_ev	4.889
PM7_Back_Donation_Energy_ev	-1.385
PM7_Electrophilicity_ev	2.1572491877256317
OPENEYE_Name	5-amino-5-oxo-pentanoic acid
SMILES	C(=O)(CCCC(=O)O)N
Canonical_SMILES	NC(=O)CCCC(=O)O
InChI	1/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)/f/h8H,6H2
InChI_3D	1S/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)
AuxInfo	1/1/N:5,3,4,1,2,6,7,8,9/E:(8,9)/F:5,3,4,1,2,6,7,9,8/rA:18nCCCCCNOOOHHHHHHHHH/rB:;s1;s2;s3s4;s1;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-3,-3.4641,0;-1.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;-1,.866,0;-1.75,-4.7631,0;
Duplicates	ChEBI24326
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024250-0000024499/ChEBI24326.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024250-0000024499/ChEBI24326.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024250-0000024499/ChEBI24326.sdf