CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03553 (3836)

Formula C₅H₈O₄

MW 132.12

InChIKey JFCQEDHGNNZCLN-HJYFZBQUNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.22

logP 0.3259

PSA 74.6

MR 29.6926

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.51116

PM7_Total_Energy_ev -1904.53013

PM7_Electronic_Energy_ev -7758.76442

PM7_Dipole_Debye 3.22423

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -11.297

PM7_LUMO_Energy_ev 0.592

PM7_COSMO_Area_square_ang 163.89

PM7_COSMO_Volue_cubic_ang 154.66

PM7_Electron_Affinity_ev -0.592

PM7_Ionization_Energy_ev 11.297

PM7_Energy_Gap_ev 11.889

PM7_Global_Hardness_ev 5.9445

PM7_Global_Softness_ev 0.1682227268904029

PM7_Chemical_Potential_ev -5.3525

PM7_Electronigativity_ev 5.3525

PM7_Back_Donation_Energy_ev -1.486125

PM7_Electrophilicity_ev 2.4097280048784593

OPENEYE_Name glutaric acid

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)/f/h6,8H

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:5,3,4,1,2,8,6,9,7/E:(2,3)(4,5)(6,8)(7,9)/rA:17nCCCCCOOOOHHHHHHHH/rB:;s1;s2;s3s4;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s8;s9;/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;-.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;-.25,1.299,0;-1.75,-4.7631,0;

Duplicates DB03553

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03553.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03553.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03553.sdf

Formula	C₅H₈O₄
MW	132.12
InChIKey	JFCQEDHGNNZCLN-HJYFZBQUNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.22
logP	0.3259
PSA	74.6
MR	29.6926
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.51116
PM7_Total_Energy_ev	-1904.53013
PM7_Electronic_Energy_ev	-7758.76442
PM7_Dipole_Debye	3.22423
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-11.297
PM7_LUMO_Energy_ev	0.592
PM7_COSMO_Area_square_ang	163.89
PM7_COSMO_Volue_cubic_ang	154.66
PM7_Electron_Affinity_ev	-0.592
PM7_Ionization_Energy_ev	11.297
PM7_Energy_Gap_ev	11.889
PM7_Global_Hardness_ev	5.9445
PM7_Global_Softness_ev	0.1682227268904029
PM7_Chemical_Potential_ev	-5.3525
PM7_Electronigativity_ev	5.3525
PM7_Back_Donation_Energy_ev	-1.486125
PM7_Electrophilicity_ev	2.4097280048784593
OPENEYE_Name	glutaric acid
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)/f/h6,8H
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:5,3,4,1,2,8,6,9,7/E:(2,3)(4,5)(6,8)(7,9)/rA:17nCCCCCOOOOHHHHHHHH/rB:;s1;s2;s3s4;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s8;s9;/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;-.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;-.25,1.299,0;-1.75,-4.7631,0;
Duplicates	DB03553
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03553.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03553.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03553.sdf