CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI12109_p7 (4837)

Formula C₅H₉NO₃

MW 131.13

InChIKey ZGXJTSGNIOSYLO-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 0

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 -1.16

logP -1.3378

PSA 82.01

MR 32.0859

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.44296

PM7_Total_Energy_ev -1807.06377

PM7_Electronic_Energy_ev -8190.95026

PM7_Dipole_Debye 10.71261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.963

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 155.14

PM7_COSMO_Volue_cubic_ang 153.05

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 8.963

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 2.7491133477114786

OPENEYE_Name 5-azaniumyl-4-oxo-pentanoate

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

Canonical_SMILES OC(=O)CCC(=O)C[NH3+]

InChI 1/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)/f/h6H

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

AuxInfo 1/1/N:3,5,4,1,2,6,8,7,9/E:(8,9)/F:m/E:m/rA:18nCCCCCN+O-OOHHHHHHHHH/rB:;s1;s1;s2s3;s4;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-1,1.7321,0;-1,-3.4641,0;1,0,0;-2.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;

Duplicates ChEBI12109_p7;ChEBI17549_p7;ChEBI132969_m1_p7;ChEBI356416

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/ChEBI12109_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/ChEBI12109_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/ChEBI12109_p7.sdf

Formula	C₅H₉NO₃
MW	131.13
InChIKey	ZGXJTSGNIOSYLO-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	0
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	-1.16
logP	-1.3378
PSA	82.01
MR	32.0859
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.44296
PM7_Total_Energy_ev	-1807.06377
PM7_Electronic_Energy_ev	-8190.95026
PM7_Dipole_Debye	10.71261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.963
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	155.14
PM7_COSMO_Volue_cubic_ang	153.05
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	8.963
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	2.7491133477114786
OPENEYE_Name	5-azaniumyl-4-oxo-pentanoate
SMILES	C(=O)(CCC(=O)[O-])C[NH3+]
Canonical_SMILES	OC(=O)CCC(=O)C[NH3+]
InChI	1/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)/f/h6H
InChI_3D	1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)/p+1
AuxInfo	1/1/N:3,5,4,1,2,6,8,7,9/E:(8,9)/F:m/E:m/rA:18nCCCCCN+O-OOHHHHHHHHH/rB:;s1;s1;s2s3;s4;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-1,1.7321,0;-1,-3.4641,0;1,0,0;-2.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;
Duplicates	ChEBI12109_p7;ChEBI17549_p7;ChEBI132969_m1_p7;ChEBI356416
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/ChEBI12109_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/ChEBI12109_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/ChEBI12109_p7.sdf