CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15914_s0_p7 (5265)

Formula C₅H₉NO₃

MW 131.13

InChIKey QUCHWTCTBHQQDU-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 4

Unbranched_Chain 1

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 -3.42

logP -1.3394

PSA 82.01

MR 32.0859

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.0581

PM7_Total_Energy_ev -1807.28411

PM7_Electronic_Energy_ev -8073.02761

PM7_Dipole_Debye 10.0792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.627

PM7_LUMO_Energy_ev 0.246

PM7_COSMO_Area_square_ang 159.19

PM7_COSMO_Volue_cubic_ang 156.3

PM7_Electron_Affinity_ev -0.246

PM7_Ionization_Energy_ev 9.627

PM7_Energy_Gap_ev 9.873

PM7_Global_Hardness_ev 4.9365

PM7_Global_Softness_ev 0.20257267294641954

PM7_Chemical_Potential_ev -4.6905

PM7_Electronigativity_ev 4.6905

PM7_Back_Donation_Energy_ev -1.234125

PM7_Electrophilicity_ev 2.228379443938013

OPENEYE_Name (2~{R})-2-azaniumyl-4-oxo-pentanoate

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

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

InChI 1/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/f/h6H

InChI_3D 1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/p+1/t4-/m1/s1

AuxInfo 1/1/N:3,4,1,5,2,6,7,8,9/E:(8,9)/F:m/E:m/rA:18cCCCCCN+OOO-HHHHHHHHH/rB:;s1;s1;s2s4;s5;d1;d2;s2;s3;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;-1.866,1.2321,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-1.866,.2321,0;-2.7321,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;

Duplicates ChEBI15914_s0_p7;ChEBI57563_s0;ChEBI134102;ChEBI136679_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15914_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15914_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15914_s0_p7.sdf

Formula	C₅H₉NO₃
MW	131.13
InChIKey	QUCHWTCTBHQQDU-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	4
Unbranched_Chain	1
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	-3.42
logP	-1.3394
PSA	82.01
MR	32.0859
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.0581
PM7_Total_Energy_ev	-1807.28411
PM7_Electronic_Energy_ev	-8073.02761
PM7_Dipole_Debye	10.0792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.627
PM7_LUMO_Energy_ev	0.246
PM7_COSMO_Area_square_ang	159.19
PM7_COSMO_Volue_cubic_ang	156.3
PM7_Electron_Affinity_ev	-0.246
PM7_Ionization_Energy_ev	9.627
PM7_Energy_Gap_ev	9.873
PM7_Global_Hardness_ev	4.9365
PM7_Global_Softness_ev	0.20257267294641954
PM7_Chemical_Potential_ev	-4.6905
PM7_Electronigativity_ev	4.6905
PM7_Back_Donation_Energy_ev	-1.234125
PM7_Electrophilicity_ev	2.228379443938013
OPENEYE_Name	(2~{R})-2-azaniumyl-4-oxo-pentanoate
SMILES	C(=O)(C)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	CC(=O)C[C@H](C(=O)O)[NH3+]
InChI	1/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/f/h6H
InChI_3D	1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/p+1/t4-/m1/s1
AuxInfo	1/1/N:3,4,1,5,2,6,7,8,9/E:(8,9)/F:m/E:m/rA:18cCCCCCN+OOO-HHHHHHHHH/rB:;s1;s1;s2s4;s5;d1;d2;s2;s3;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;-1.866,1.2321,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-1.866,.2321,0;-2.7321,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;
Duplicates	ChEBI15914_s0_p7;ChEBI57563_s0;ChEBI134102;ChEBI136679_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15914_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15914_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15914_s0_p7.sdf