CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186827 (101314)

Formula C₁₀H₆O₄

MW 190.16

InChIKey AXNJDXRYHHYANB-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 8

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 0.87

logP -0.054

PSA 74.6

MR 48.2136

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.45875

PM7_Total_Energy_ev -2487.06414

PM7_Electronic_Energy_ev -10619.69711

PM7_Dipole_Debye 3.40727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.438

PM7_LUMO_Energy_ev -1.161

PM7_COSMO_Area_square_ang 240.77

PM7_COSMO_Volue_cubic_ang 224.01

PM7_Electron_Affinity_ev 1.161

PM7_Ionization_Energy_ev 10.438

PM7_Energy_Gap_ev 9.277

PM7_Global_Hardness_ev 4.6385

PM7_Global_Softness_ev 0.21558693543171284

PM7_Chemical_Potential_ev -5.7995

PM7_Electronigativity_ev 5.7995

PM7_Back_Donation_Energy_ev -1.159625

PM7_Electrophilicity_ev 3.625547078797025

OPENEYE_Name deca-2,4,6-triynedioic acid

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

Canonical_SMILES OC(=O)CCC#CC#CC#CC(=O)O

InChI 1/C10H6O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h5,7H2,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C10H6O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h5,7H2,(H,11,12)(H,13,14)

AuxInfo 1/1/N:4,2,6,1,9,3,10,5,8,7,12,14,11,13/E:(11,12)(13,14)/F:4,2,6,1,9,3,10,5,8,7,14,12,13,11/rA:20nCCCCCCCCCCOOOOHHHHHH/rB:t1;s1;s2;t3;t4;s5;;s6;s8s9;d7;d8;s7;s8;s9;s9;s10;s10;s13;s14;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;6,0,0;4,0,0;5,0,0;-3.5,.866,0;6.5,-.866,0;-3.5,-.866,0;6.5,.866,0;4,.5,0;4,-.5,0;5,-.5,0;5,.5,0;-4,-.866,0;7,.866,0;

Duplicates ChEBI186827

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186827.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186827.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186827.sdf

Formula	C₁₀H₆O₄
MW	190.16
InChIKey	AXNJDXRYHHYANB-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	8
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	0.87
logP	-0.054
PSA	74.6
MR	48.2136
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.45875
PM7_Total_Energy_ev	-2487.06414
PM7_Electronic_Energy_ev	-10619.69711
PM7_Dipole_Debye	3.40727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.438
PM7_LUMO_Energy_ev	-1.161
PM7_COSMO_Area_square_ang	240.77
PM7_COSMO_Volue_cubic_ang	224.01
PM7_Electron_Affinity_ev	1.161
PM7_Ionization_Energy_ev	10.438
PM7_Energy_Gap_ev	9.277
PM7_Global_Hardness_ev	4.6385
PM7_Global_Softness_ev	0.21558693543171284
PM7_Chemical_Potential_ev	-5.7995
PM7_Electronigativity_ev	5.7995
PM7_Back_Donation_Energy_ev	-1.159625
PM7_Electrophilicity_ev	3.625547078797025
OPENEYE_Name	deca-2,4,6-triynedioic acid
SMILES	C(#CC#CCCC(=O)O)C#CC(=O)O
Canonical_SMILES	OC(=O)CCC#CC#CC#CC(=O)O
InChI	1/C10H6O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h5,7H2,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H6O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h5,7H2,(H,11,12)(H,13,14)
AuxInfo	1/1/N:4,2,6,1,9,3,10,5,8,7,12,14,11,13/E:(11,12)(13,14)/F:4,2,6,1,9,3,10,5,8,7,14,12,13,11/rA:20nCCCCCCCCCCOOOOHHHHHH/rB:t1;s1;s2;t3;t4;s5;;s6;s8s9;d7;d8;s7;s8;s9;s9;s10;s10;s13;s14;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;6,0,0;4,0,0;5,0,0;-3.5,.866,0;6.5,-.866,0;-3.5,-.866,0;6.5,.866,0;4,.5,0;4,-.5,0;5,-.5,0;5,.5,0;-4,-.866,0;7,.866,0;
Duplicates	ChEBI186827
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186827.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186827.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186827.sdf