CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185052 (99721)

Formula C₈H₄O₂

MW 132.12

InChIKey GYUOOLGIYHUJRP-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 0.1011

PSA 37.3

MR 36.8278

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.38888

PM7_Total_Energy_ev -1623.35704

PM7_Electronic_Energy_ev -6011.06725

PM7_Dipole_Debye 4.63562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.244

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 187.65

PM7_COSMO_Volue_cubic_ang 164.92

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 10.244

PM7_Energy_Gap_ev 9.252

PM7_Global_Hardness_ev 4.626

PM7_Global_Softness_ev 0.21616947686986598

PM7_Chemical_Potential_ev -5.618

PM7_Electronigativity_ev 5.618

PM7_Back_Donation_Energy_ev -1.1565

PM7_Electrophilicity_ev 3.411362300043234

OPENEYE_Name octa-2,4,6-triynoic acid

SMILES C(#CC#CC)C#CC(=O)O

Canonical_SMILES CC#CC#CC#CC(=O)O

InChI 1/C8H4O2/c1-2-3-4-5-6-7-8(9)10/h1H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H4O2/c1-2-3-4-5-6-7-8(9)10/h1H3,(H,9,10)

AuxInfo 1/1/N:8,6,4,2,1,3,5,7,9,10/E:(9,10)/F:8,6,4,2,1,3,5,7,10,9/rA:14nCCCCCCCCOOHHHH/rB:t1;s1;s2;t3;t4;s5;s6;d7;s7;s8;s8;s8;s10;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-3.5,.866,0;-3.5,-.866,0;4,.5,0;4,-.5,0;4.5,0,0;-4,-.866,0;

Duplicates ChEBI185052

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185052.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185052.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185052.sdf

Formula	C₈H₄O₂
MW	132.12
InChIKey	GYUOOLGIYHUJRP-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	0.1011
PSA	37.3
MR	36.8278
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.38888
PM7_Total_Energy_ev	-1623.35704
PM7_Electronic_Energy_ev	-6011.06725
PM7_Dipole_Debye	4.63562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.244
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	187.65
PM7_COSMO_Volue_cubic_ang	164.92
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	10.244
PM7_Energy_Gap_ev	9.252
PM7_Global_Hardness_ev	4.626
PM7_Global_Softness_ev	0.21616947686986598
PM7_Chemical_Potential_ev	-5.618
PM7_Electronigativity_ev	5.618
PM7_Back_Donation_Energy_ev	-1.1565
PM7_Electrophilicity_ev	3.411362300043234
OPENEYE_Name	octa-2,4,6-triynoic acid
SMILES	C(#CC#CC)C#CC(=O)O
Canonical_SMILES	CC#CC#CC#CC(=O)O
InChI	1/C8H4O2/c1-2-3-4-5-6-7-8(9)10/h1H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H4O2/c1-2-3-4-5-6-7-8(9)10/h1H3,(H,9,10)
AuxInfo	1/1/N:8,6,4,2,1,3,5,7,9,10/E:(9,10)/F:8,6,4,2,1,3,5,7,10,9/rA:14nCCCCCCCCOOHHHH/rB:t1;s1;s2;t3;t4;s5;s6;d7;s7;s8;s8;s8;s10;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-3.5,.866,0;-3.5,-.866,0;4,.5,0;4,-.5,0;4.5,0,0;-4,-.866,0;
Duplicates	ChEBI185052
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185052.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185052.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185052.sdf