CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11022_p7 (4792)

Formula C₅H₉NO₃

MW 131.13

InChIKey MPUUQNGXJSEWTF-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.68

logP -1.3394

PSA 82.01

MR 32.0859

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.21657

PM7_Total_Energy_ev -1805.47573

PM7_Electronic_Energy_ev -7799.66411

PM7_Dipole_Debye 20.71304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.74

PM7_LUMO_Energy_ev -1.764

PM7_COSMO_Area_square_ang 163.87

PM7_COSMO_Volue_cubic_ang 158.55

PM7_Electron_Affinity_ev 1.764

PM7_Ionization_Energy_ev 7.74

PM7_Energy_Gap_ev 5.976

PM7_Global_Hardness_ev 2.988

PM7_Global_Softness_ev 0.33467202141900937

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -0.747

PM7_Electrophilicity_ev 3.778698795180723

OPENEYE_Name (4~{S})-4-azaniumyl-5-oxo-pentanoate

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

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

InChI 1/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/f/h6H

InChI_3D 1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/p+1/t4-/m0/s1

AuxInfo 1/1/N:4,3,1,5,2,6,8,7,9/E:(8,9)/F:m/E:m/rA:18cCCCCCN+O-OOHHHHHHHHH/rB:;s2;s3;s1s4;s5;s2;d1;d2;s1;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;2.9641,-1.866,0;1,0,0;2.0981,-3.366,0;-.25,.433,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates ChEBI11022_p7;ChEBI15757_p7;ChEBI57501

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11022_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11022_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11022_p7.sdf

Formula	C₅H₉NO₃
MW	131.13
InChIKey	MPUUQNGXJSEWTF-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.68
logP	-1.3394
PSA	82.01
MR	32.0859
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.21657
PM7_Total_Energy_ev	-1805.47573
PM7_Electronic_Energy_ev	-7799.66411
PM7_Dipole_Debye	20.71304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.74
PM7_LUMO_Energy_ev	-1.764
PM7_COSMO_Area_square_ang	163.87
PM7_COSMO_Volue_cubic_ang	158.55
PM7_Electron_Affinity_ev	1.764
PM7_Ionization_Energy_ev	7.74
PM7_Energy_Gap_ev	5.976
PM7_Global_Hardness_ev	2.988
PM7_Global_Softness_ev	0.33467202141900937
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-0.747
PM7_Electrophilicity_ev	3.778698795180723
OPENEYE_Name	(4~{S})-4-azaniumyl-5-oxo-pentanoate
SMILES	C(=O)C(CCC(=O)[O-])[NH3+]
Canonical_SMILES	O=C[C@H](CCC(=O)O)[NH3+]
InChI	1/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/f/h6H
InChI_3D	1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/p+1/t4-/m0/s1
AuxInfo	1/1/N:4,3,1,5,2,6,8,7,9/E:(8,9)/F:m/E:m/rA:18cCCCCCN+O-OOHHHHHHHHH/rB:;s2;s3;s1s4;s5;s2;d1;d2;s1;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;2.9641,-1.866,0;1,0,0;2.0981,-3.366,0;-.25,.433,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	ChEBI11022_p7;ChEBI15757_p7;ChEBI57501
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11022_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11022_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11022_p7.sdf