CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191379 (105203)

Formula C₅H₆O₅

MW 146.1

InChIKey ZQHYXNSQOIDNTL-QKMVAKDCNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.81

logP -0.7033

PSA 94.83

MR 30.8544

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.27764

PM7_Total_Energy_ev -2173.55319

PM7_Electronic_Energy_ev -9013.41435

PM7_Dipole_Debye 4.00094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.753

PM7_LUMO_Energy_ev 9.659

PM7_COSMO_Area_square_ang 166.04

PM7_COSMO_Volue_cubic_ang 159.35

PM7_Electron_Affinity_ev -9.659

PM7_Ionization_Energy_ev 1.753

PM7_Energy_Gap_ev 11.412

PM7_Global_Hardness_ev 5.706

PM7_Global_Softness_ev 0.1752541184717841

PM7_Chemical_Potential_ev 3.953

PM7_Electronigativity_ev -3.953

PM7_Back_Donation_Energy_ev -1.4265

PM7_Electrophilicity_ev 1.3692787416754293

OPENEYE_Name 3-hydroxypentanedioate

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

Canonical_SMILES OC(CC(=O)O)CC(=O)O

InChI 1/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/fC5H6O5/q-2

InChI_3D 1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)

AuxInfo 1/1/N:3,4,5,1,2,10,6,8,7,9/E:(1,2)(4,5)(7,8,9,10)/gE:(1,2)/F:m/E:m/rA:16nCCCCCO-O-OOOHHHHHH/rB:;s1;s2;s3s4;s1;s2;d1;d2;s5;s3;s3;s4;s4;s5;s10;/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;-.134,-2.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;.299,-1.9821,0;

Duplicates ChEBI191379

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191379.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191379.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191379.sdf

Formula	C₅H₆O₅
MW	146.1
InChIKey	ZQHYXNSQOIDNTL-QKMVAKDCNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.81
logP	-0.7033
PSA	94.83
MR	30.8544
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.27764
PM7_Total_Energy_ev	-2173.55319
PM7_Electronic_Energy_ev	-9013.41435
PM7_Dipole_Debye	4.00094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.753
PM7_LUMO_Energy_ev	9.659
PM7_COSMO_Area_square_ang	166.04
PM7_COSMO_Volue_cubic_ang	159.35
PM7_Electron_Affinity_ev	-9.659
PM7_Ionization_Energy_ev	1.753
PM7_Energy_Gap_ev	11.412
PM7_Global_Hardness_ev	5.706
PM7_Global_Softness_ev	0.1752541184717841
PM7_Chemical_Potential_ev	3.953
PM7_Electronigativity_ev	-3.953
PM7_Back_Donation_Energy_ev	-1.4265
PM7_Electrophilicity_ev	1.3692787416754293
OPENEYE_Name	3-hydroxypentanedioate
SMILES	C(=O)(CC(CC(=O)[O-])O)[O-]
Canonical_SMILES	OC(CC(=O)O)CC(=O)O
InChI	1/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/fC5H6O5/q-2
InChI_3D	1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)
AuxInfo	1/1/N:3,4,5,1,2,10,6,8,7,9/E:(1,2)(4,5)(7,8,9,10)/gE:(1,2)/F:m/E:m/rA:16nCCCCCO-O-OOOHHHHHH/rB:;s1;s2;s3s4;s1;s2;d1;d2;s5;s3;s3;s4;s4;s5;s10;/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;-.134,-2.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;.299,-1.9821,0;
Duplicates	ChEBI191379
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191379.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191379.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191379.sdf