CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188402 (102731)

Formula C₁₀H₁₄O₂

MW 166.22

InChIKey VBYOTISTNZJGRH-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 6

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 1.8

logP 2.5397

PSA 37.3

MR 50.5338

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.89809

PM7_Total_Energy_ev -2007.43798

PM7_Electronic_Energy_ev -9915.83167

PM7_Dipole_Debye 2.74191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev -0.333

PM7_COSMO_Area_square_ang 236.43

PM7_COSMO_Volue_cubic_ang 228.34

PM7_Electron_Affinity_ev 0.333

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 8.825

PM7_Global_Hardness_ev 4.4125

PM7_Global_Softness_ev 0.22662889518413598

PM7_Chemical_Potential_ev -4.7455

PM7_Electronigativity_ev 4.7455

PM7_Back_Donation_Energy_ev -1.103125

PM7_Electrophilicity_ev 2.551815325779037

OPENEYE_Name (2~{E},6~{E},8~{E})-deca-2,6,8-trienoic acid

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

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

InChI 1/C10H14O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-5,8-9H,6-7H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H14O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-5,8-9H,6-7H2,1H3,(H,11,12)/b3-2+,5-4+,9-8+

AuxInfo 1/1/N:8,4,1,2,5,9,10,6,3,7,11,12/E:(11,12)/F:8,4,1,2,5,9,10,6,3,7,12,11/rA:26nCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;;w1;w2;w3;s3;s4;s5;s6s9;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s12;/rC:;-.5,-.866,0;-2.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;-1.5,-4.3301,0;-3,-5.1962,0;0,1.7321,0;-.5,-2.5981,0;-1,-3.4641,0;-2.5,-6.0622,0;-4,-5.1962,0;.5,0,0;-1,-.866,0;-2.75,-3.8971,0;-1,.866,0;.5,-1.7321,0;-1.25,-4.7631,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-2.8481,0;-.933,-2.3481,0;-1.433,-3.2141,0;-.567,-3.7141,0;-4.25,-5.6292,0;

Duplicates ChEBI188402

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188402.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188402.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188402.sdf

Formula	C₁₀H₁₄O₂
MW	166.22
InChIKey	VBYOTISTNZJGRH-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	6
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	1.8
logP	2.5397
PSA	37.3
MR	50.5338
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.89809
PM7_Total_Energy_ev	-2007.43798
PM7_Electronic_Energy_ev	-9915.83167
PM7_Dipole_Debye	2.74191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	-0.333
PM7_COSMO_Area_square_ang	236.43
PM7_COSMO_Volue_cubic_ang	228.34
PM7_Electron_Affinity_ev	0.333
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	8.825
PM7_Global_Hardness_ev	4.4125
PM7_Global_Softness_ev	0.22662889518413598
PM7_Chemical_Potential_ev	-4.7455
PM7_Electronigativity_ev	4.7455
PM7_Back_Donation_Energy_ev	-1.103125
PM7_Electrophilicity_ev	2.551815325779037
OPENEYE_Name	(2~{E},6~{E},8~{E})-deca-2,6,8-trienoic acid
SMILES	C(=CC)C=CCCC=CC(=O)O
Canonical_SMILES	C/C=C/C=C/CC/C=C/C(=O)O
InChI	1/C10H14O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-5,8-9H,6-7H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H14O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-5,8-9H,6-7H2,1H3,(H,11,12)/b3-2+,5-4+,9-8+
AuxInfo	1/1/N:8,4,1,2,5,9,10,6,3,7,11,12/E:(11,12)/F:8,4,1,2,5,9,10,6,3,7,12,11/rA:26nCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;;w1;w2;w3;s3;s4;s5;s6s9;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s12;/rC:;-.5,-.866,0;-2.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;-1.5,-4.3301,0;-3,-5.1962,0;0,1.7321,0;-.5,-2.5981,0;-1,-3.4641,0;-2.5,-6.0622,0;-4,-5.1962,0;.5,0,0;-1,-.866,0;-2.75,-3.8971,0;-1,.866,0;.5,-1.7321,0;-1.25,-4.7631,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-2.8481,0;-.933,-2.3481,0;-1.433,-3.2141,0;-.567,-3.7141,0;-4.25,-5.6292,0;
Duplicates	ChEBI188402
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188402.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188402.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188402.sdf