CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30921 (9000)

Formula C₅H₆O₄

MW 130.1

InChIKey JFCQEDHGNNZCLN-AYZRJYATNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.2

logP 0.3259

PSA 74.6

MR 29.6926

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.00418

PM7_Total_Energy_ev -1877.72133

PM7_Electronic_Energy_ev -7368.63087

PM7_Dipole_Debye 3.46356

PM7_Point_Group C2

PM7_HOMO_Energy_ev -1.569

PM7_LUMO_Energy_ev 10.311

PM7_COSMO_Area_square_ang 159.08

PM7_COSMO_Volue_cubic_ang 152.17

PM7_Electron_Affinity_ev -10.311

PM7_Ionization_Energy_ev 1.569

PM7_Energy_Gap_ev 11.88

PM7_Global_Hardness_ev 5.94

PM7_Global_Softness_ev 0.16835016835016836

PM7_Chemical_Potential_ev 4.371

PM7_Electronigativity_ev -4.371

PM7_Back_Donation_Energy_ev -1.485

PM7_Electrophilicity_ev 1.6082189393939395

OPENEYE_Name pentanedioate

SMILES C(=O)(CCCC(=O)[O-])[O-]

Canonical_SMILES OC(=O)CCCC(=O)O

InChI 1/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/p-2/fC5H6O4/q-2

InChI_3D 1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)

AuxInfo 1/1/N:5,3,4,1,2,6,8,7,9/E:(2,3)(4,5)(6,7,8,9)/gE:(1,2)/F:m/E:m/rA:15nCCCCCO-O-OOHHHHHH/rB:;s1;s2;s3s4;s1;s2;d1;d2;s3;s3;s4;s4;s5;s5;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;-1.5,-4.3301,0;1,0,0;-3,-3.4641,0;-.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;

Duplicates ChEBI30921

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30921.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30921.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30921.sdf

Formula	C₅H₆O₄
MW	130.1
InChIKey	JFCQEDHGNNZCLN-AYZRJYATNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.2
logP	0.3259
PSA	74.6
MR	29.6926
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.00418
PM7_Total_Energy_ev	-1877.72133
PM7_Electronic_Energy_ev	-7368.63087
PM7_Dipole_Debye	3.46356
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-1.569
PM7_LUMO_Energy_ev	10.311
PM7_COSMO_Area_square_ang	159.08
PM7_COSMO_Volue_cubic_ang	152.17
PM7_Electron_Affinity_ev	-10.311
PM7_Ionization_Energy_ev	1.569
PM7_Energy_Gap_ev	11.88
PM7_Global_Hardness_ev	5.94
PM7_Global_Softness_ev	0.16835016835016836
PM7_Chemical_Potential_ev	4.371
PM7_Electronigativity_ev	-4.371
PM7_Back_Donation_Energy_ev	-1.485
PM7_Electrophilicity_ev	1.6082189393939395
OPENEYE_Name	pentanedioate
SMILES	C(=O)(CCCC(=O)[O-])[O-]
Canonical_SMILES	OC(=O)CCCC(=O)O
InChI	1/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/p-2/fC5H6O4/q-2
InChI_3D	1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
AuxInfo	1/1/N:5,3,4,1,2,6,8,7,9/E:(2,3)(4,5)(6,7,8,9)/gE:(1,2)/F:m/E:m/rA:15nCCCCCO-O-OOHHHHHH/rB:;s1;s2;s3s4;s1;s2;d1;d2;s3;s3;s4;s4;s5;s5;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;-1.5,-4.3301,0;1,0,0;-3,-3.4641,0;-.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;
Duplicates	ChEBI30921
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30921.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30921.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30921.sdf