CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190001 (104107)

Formula C₁₀H₁₀O₃

MW 178.19

InChIKey FFWLSJVIZWBSTJ-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 0.4065

PSA 57.53

MR 48.9676

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.96131

PM7_Total_Energy_ev -2246.57816

PM7_Electronic_Energy_ev -10138.49135

PM7_Dipole_Debye 4.2317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.988

PM7_LUMO_Energy_ev -1.088

PM7_COSMO_Area_square_ang 240.49

PM7_COSMO_Volue_cubic_ang 225.46

PM7_Electron_Affinity_ev 1.088

PM7_Ionization_Energy_ev 9.988

PM7_Energy_Gap_ev 8.9

PM7_Global_Hardness_ev 4.45

PM7_Global_Softness_ev 0.2247191011235955

PM7_Chemical_Potential_ev -5.538

PM7_Electronigativity_ev 5.538

PM7_Back_Donation_Energy_ev -1.1125

PM7_Electrophilicity_ev 3.446004943820225

OPENEYE_Name (~{E})-10-hydroxydec-2-en-4,6-diynoic acid

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

Canonical_SMILES OCCCC#CC#C/C=C/C(=O)O

InChI 1/C10H10O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h6,8,11H,5,7,9H2,(H,12,13)/f/h12H

InChI_3D 1S/C10H10O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h6,8,11H,5,7,9H2,(H,12,13)/b8-6+

AuxInfo 1/1/N:2,1,4,3,8,5,9,6,10,7,13,11,12/E:(12,13)/F:2,1,4,3,8,5,9,6,10,7,13,12,11/rA:23nCCCCCCCCCCOOOHHHHHHHHHH/rB:s1;t1;t2;s3;w5;s6;s4;s8;s9;d7;s7;s10;s5;s6;s8;s8;s9;s9;s10;s10;s12;s13;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;-2.5,-.866,0;-3.5,-.866,0;3,0,0;4,0,0;5,0,0;-4,0,0;-4,-1.732,0;6,0,0;-2.25,.433,0;-2.25,-1.299,0;3,.5,0;3,-.5,0;4,.5,0;4,-.5,0;5,.5,0;5,-.5,0;-4.5,-1.732,0;6.25,.433,0;

Duplicates ChEBI190001

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190001.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190001.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190001.sdf

Formula	C₁₀H₁₀O₃
MW	178.19
InChIKey	FFWLSJVIZWBSTJ-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	0.4065
PSA	57.53
MR	48.9676
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.96131
PM7_Total_Energy_ev	-2246.57816
PM7_Electronic_Energy_ev	-10138.49135
PM7_Dipole_Debye	4.2317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.988
PM7_LUMO_Energy_ev	-1.088
PM7_COSMO_Area_square_ang	240.49
PM7_COSMO_Volue_cubic_ang	225.46
PM7_Electron_Affinity_ev	1.088
PM7_Ionization_Energy_ev	9.988
PM7_Energy_Gap_ev	8.9
PM7_Global_Hardness_ev	4.45
PM7_Global_Softness_ev	0.2247191011235955
PM7_Chemical_Potential_ev	-5.538
PM7_Electronigativity_ev	5.538
PM7_Back_Donation_Energy_ev	-1.1125
PM7_Electrophilicity_ev	3.446004943820225
OPENEYE_Name	(~{E})-10-hydroxydec-2-en-4,6-diynoic acid
SMILES	C(#CC=CC(=O)O)C#CCCCO
Canonical_SMILES	OCCCC#CC#C/C=C/C(=O)O
InChI	1/C10H10O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h6,8,11H,5,7,9H2,(H,12,13)/f/h12H
InChI_3D	1S/C10H10O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h6,8,11H,5,7,9H2,(H,12,13)/b8-6+
AuxInfo	1/1/N:2,1,4,3,8,5,9,6,10,7,13,11,12/E:(12,13)/F:2,1,4,3,8,5,9,6,10,7,13,12,11/rA:23nCCCCCCCCCCOOOHHHHHHHHHH/rB:s1;t1;t2;s3;w5;s6;s4;s8;s9;d7;s7;s10;s5;s6;s8;s8;s9;s9;s10;s10;s12;s13;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;-2.5,-.866,0;-3.5,-.866,0;3,0,0;4,0,0;5,0,0;-4,0,0;-4,-1.732,0;6,0,0;-2.25,.433,0;-2.25,-1.299,0;3,.5,0;3,-.5,0;4,.5,0;4,-.5,0;5,.5,0;5,-.5,0;-4.5,-1.732,0;6.25,.433,0;
Duplicates	ChEBI190001
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190001.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190001.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190001.sdf