CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187488 (101910)

Formula C₁₀H₁₀O₂

MW 162.19

InChIKey LGRWEGSQTDGYDD-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 9

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 2.72

logP 1.4341

PSA 37.3

MR 47.8058

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.20896

PM7_Total_Energy_ev -1951.3607

PM7_Electronic_Energy_ev -9157.08988

PM7_Dipole_Debye 1.7543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.755

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 223.77

PM7_COSMO_Volue_cubic_ang 214.72

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 9.755

PM7_Energy_Gap_ev 8.847

PM7_Global_Hardness_ev 4.4235

PM7_Global_Softness_ev 0.22606533288120267

PM7_Chemical_Potential_ev -5.3315

PM7_Electronigativity_ev 5.3315

PM7_Back_Donation_Energy_ev -1.105875

PM7_Electrophilicity_ev 3.212941364304284

OPENEYE_Name (~{Z})-dec-2-en-4,6-diynoic acid

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

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

InChI 1/C10H10O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-3H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H10O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-3H2,1H3,(H,11,12)/b9-8-

AuxInfo 1/1/N:8,10,9,4,2,1,3,5,6,7,11,12/E:(11,12)/F:8,10,9,4,2,1,3,5,6,7,12,11/rA:22nCCCCCCCCCCOOHHHHHHHHHH/rB:s1;t1;t2;s3;w5;s6;;s4;s8s9;d7;s7;s5;s6;s8;s8;s8;s9;s9;s10;s10;s12;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;-2.5,-.866,0;-3.5,-.866,0;3,-2,0;3,0,0;3,-1,0;-4,0,0;-4,-1.732,0;-2.25,.433,0;-2.25,-1.299,0;3.5,-2,0;2.5,-2,0;3,-2.5,0;3.5,0,0;3,.5,0;2.5,-1,0;3.5,-1,0;-4.5,-1.732,0;

Duplicates ChEBI187488

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187488.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187488.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187488.sdf

Formula	C₁₀H₁₀O₂
MW	162.19
InChIKey	LGRWEGSQTDGYDD-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	9
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	2.72
logP	1.4341
PSA	37.3
MR	47.8058
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.20896
PM7_Total_Energy_ev	-1951.3607
PM7_Electronic_Energy_ev	-9157.08988
PM7_Dipole_Debye	1.7543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.755
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	223.77
PM7_COSMO_Volue_cubic_ang	214.72
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	9.755
PM7_Energy_Gap_ev	8.847
PM7_Global_Hardness_ev	4.4235
PM7_Global_Softness_ev	0.22606533288120267
PM7_Chemical_Potential_ev	-5.3315
PM7_Electronigativity_ev	5.3315
PM7_Back_Donation_Energy_ev	-1.105875
PM7_Electrophilicity_ev	3.212941364304284
OPENEYE_Name	(~{Z})-dec-2-en-4,6-diynoic acid
SMILES	C(#CC=CC(=O)O)C#CCCC
Canonical_SMILES	CCCC#CC#C/C=CC(=O)O
InChI	1/C10H10O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-3H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H10O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-3H2,1H3,(H,11,12)/b9-8-
AuxInfo	1/1/N:8,10,9,4,2,1,3,5,6,7,11,12/E:(11,12)/F:8,10,9,4,2,1,3,5,6,7,12,11/rA:22nCCCCCCCCCCOOHHHHHHHHHH/rB:s1;t1;t2;s3;w5;s6;;s4;s8s9;d7;s7;s5;s6;s8;s8;s8;s9;s9;s10;s10;s12;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;-2.5,-.866,0;-3.5,-.866,0;3,-2,0;3,0,0;3,-1,0;-4,0,0;-4,-1.732,0;-2.25,.433,0;-2.25,-1.299,0;3.5,-2,0;2.5,-2,0;3,-2.5,0;3.5,0,0;3,.5,0;2.5,-1,0;3.5,-1,0;-4.5,-1.732,0;
Duplicates	ChEBI187488
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187488.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187488.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187488.sdf