CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9300 (4220)

Formula C₈H₁₄O₄

MW 174.2

InChIKey TYFQFVWCELRYAO-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 9

Unbranched_Chain 6

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 0.26

logP 1.4962

PSA 74.6

MR 44.1136

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.63259

PM7_Total_Energy_ev -2354.46193

PM7_Electronic_Energy_ev -11436.01732

PM7_Dipole_Debye 0.00688

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -11.209

PM7_LUMO_Energy_ev 0.704

PM7_COSMO_Area_square_ang 224.18

PM7_COSMO_Volue_cubic_ang 221.1

PM7_Electron_Affinity_ev -0.704

PM7_Ionization_Energy_ev 11.209

PM7_Energy_Gap_ev 11.913

PM7_Global_Hardness_ev 5.9565

PM7_Global_Softness_ev 0.16788382439351968

PM7_Chemical_Potential_ev -5.2525

PM7_Electronigativity_ev 5.2525

PM7_Back_Donation_Energy_ev -1.489125

PM7_Electrophilicity_ev 2.3158529547553095

OPENEYE_Name octanedioic acid

SMILES C(=O)(CCCCCCC(=O)O)O

Canonical_SMILES OC(=O)CCCCCCC(=O)O

InChI 1/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)

AuxInfo 1/1/N:7,8,5,6,3,4,1,2,9,11,10,12/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/gE:(1,2)/F:7,8,5,6,3,4,1,2,11,9,12,10/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/rA:26nCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;/rC:;-3.5,-6.0622,0;-.5,-.866,0;-3,-5.1962,0;-1,-1.7321,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-4.5,-6.0622,0;-.5,.866,0;-3,-6.9282,0;-.067,-1.116,0;-.933,-.616,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.25,1.299,0;-3.25,-7.3612,0;

Duplicates ChEBI9300

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9300.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9300.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9300.sdf

Formula	C₈H₁₄O₄
MW	174.2
InChIKey	TYFQFVWCELRYAO-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	9
Unbranched_Chain	6
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	0.26
logP	1.4962
PSA	74.6
MR	44.1136
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.63259
PM7_Total_Energy_ev	-2354.46193
PM7_Electronic_Energy_ev	-11436.01732
PM7_Dipole_Debye	0.00688
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-11.209
PM7_LUMO_Energy_ev	0.704
PM7_COSMO_Area_square_ang	224.18
PM7_COSMO_Volue_cubic_ang	221.1
PM7_Electron_Affinity_ev	-0.704
PM7_Ionization_Energy_ev	11.209
PM7_Energy_Gap_ev	11.913
PM7_Global_Hardness_ev	5.9565
PM7_Global_Softness_ev	0.16788382439351968
PM7_Chemical_Potential_ev	-5.2525
PM7_Electronigativity_ev	5.2525
PM7_Back_Donation_Energy_ev	-1.489125
PM7_Electrophilicity_ev	2.3158529547553095
OPENEYE_Name	octanedioic acid
SMILES	C(=O)(CCCCCCC(=O)O)O
Canonical_SMILES	OC(=O)CCCCCCC(=O)O
InChI	1/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
AuxInfo	1/1/N:7,8,5,6,3,4,1,2,9,11,10,12/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/gE:(1,2)/F:7,8,5,6,3,4,1,2,11,9,12,10/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/rA:26nCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;/rC:;-3.5,-6.0622,0;-.5,-.866,0;-3,-5.1962,0;-1,-1.7321,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-4.5,-6.0622,0;-.5,.866,0;-3,-6.9282,0;-.067,-1.116,0;-.933,-.616,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.25,1.299,0;-3.25,-7.3612,0;
Duplicates	ChEBI9300
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9300.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9300.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9300.sdf