CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04594 (4904)

Formula C₅H₈O₅

MW 148.12

InChIKey ZQHYXNSQOIDNTL-AUDIXQRPNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.9

logP -0.7033

PSA 94.83

MR 30.8544

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.86121

PM7_Total_Energy_ev -2199.83174

PM7_Electronic_Energy_ev -9527.66412

PM7_Dipole_Debye 3.28825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.129

PM7_LUMO_Energy_ev 0.286

PM7_COSMO_Area_square_ang 170.6

PM7_COSMO_Volue_cubic_ang 164.8

PM7_Electron_Affinity_ev -0.286

PM7_Ionization_Energy_ev 11.129

PM7_Energy_Gap_ev 11.415

PM7_Global_Hardness_ev 5.7075

PM7_Global_Softness_ev 0.17520805957074026

PM7_Chemical_Potential_ev -5.4215

PM7_Electronigativity_ev 5.4215

PM7_Back_Donation_Energy_ev -1.426875

PM7_Electrophilicity_ev 2.574915659220324

OPENEYE_Name 3-hydroxypentanedioic acid

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)/f/h7,9H

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:3,4,5,1,2,10,8,6,9,7/E:(1,2)(4,5)(7,9)(8,10)/rA:18nCCCCCOOOOOHHHHHHHH/rB:;s1;s2;s3s4;d1;d2;s1;s2;s5;s3;s3;s4;s4;s5;s8;s9;s10;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-3,-3.4641,0;-.5,.866,0;-1.5,-4.3301,0;-.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;-.25,1.299,0;-1.75,-4.7631,0;.299,-1.9821,0;

Duplicates DB04594

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04594.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04594.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04594.sdf

Formula	C₅H₈O₅
MW	148.12
InChIKey	ZQHYXNSQOIDNTL-AUDIXQRPNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.9
logP	-0.7033
PSA	94.83
MR	30.8544
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.86121
PM7_Total_Energy_ev	-2199.83174
PM7_Electronic_Energy_ev	-9527.66412
PM7_Dipole_Debye	3.28825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.129
PM7_LUMO_Energy_ev	0.286
PM7_COSMO_Area_square_ang	170.6
PM7_COSMO_Volue_cubic_ang	164.8
PM7_Electron_Affinity_ev	-0.286
PM7_Ionization_Energy_ev	11.129
PM7_Energy_Gap_ev	11.415
PM7_Global_Hardness_ev	5.7075
PM7_Global_Softness_ev	0.17520805957074026
PM7_Chemical_Potential_ev	-5.4215
PM7_Electronigativity_ev	5.4215
PM7_Back_Donation_Energy_ev	-1.426875
PM7_Electrophilicity_ev	2.574915659220324
OPENEYE_Name	3-hydroxypentanedioic acid
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)/f/h7,9H
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:3,4,5,1,2,10,8,6,9,7/E:(1,2)(4,5)(7,9)(8,10)/rA:18nCCCCCOOOOOHHHHHHHH/rB:;s1;s2;s3s4;d1;d2;s1;s2;s5;s3;s3;s4;s4;s5;s8;s9;s10;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-3,-3.4641,0;-.5,.866,0;-1.5,-4.3301,0;-.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;-.25,1.299,0;-1.75,-4.7631,0;.299,-1.9821,0;
Duplicates	DB04594
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04594.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04594.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04594.sdf