CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184454 (99168)

Formula C₉H₁₄O₃

MW 170.21

InChIKey KFHQGKGXRZPBOB-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 7

Unbranched_Chain 4

Chiral_Centers 1

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 0.77

logP 1.2019

PSA 57.53

MR 47.3626

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.81555

PM7_Total_Energy_ev -2180.25928

PM7_Electronic_Energy_ev -10934.82123

PM7_Dipole_Debye 2.17084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.916

PM7_LUMO_Energy_ev -0.898

PM7_COSMO_Area_square_ang 227.33

PM7_COSMO_Volue_cubic_ang 226.19

PM7_Electron_Affinity_ev 0.898

PM7_Ionization_Energy_ev 9.916

PM7_Energy_Gap_ev 9.018

PM7_Global_Hardness_ev 4.509

PM7_Global_Softness_ev 0.22177866489243736

PM7_Chemical_Potential_ev -5.407

PM7_Electronigativity_ev 5.407

PM7_Back_Donation_Energy_ev -1.12725

PM7_Electrophilicity_ev 3.2419216012419607

OPENEYE_Name (2~{E},4~{E},6~{S})-8-hydroxy-6-methyl-octa-2,4-dienoic acid

SMILES C(=CC(=O)O)C=CC(C)CCO

Canonical_SMILES OCC[C@@H](/C=C/C=C/C(=O)O)C

InChI 1/C9H14O3/c1-8(6-7-10)4-2-3-5-9(11)12/h2-5,8,10H,6-7H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H14O3/c1-8(6-7-10)4-2-3-5-9(11)12/h2-5,8,10H,6-7H2,1H3,(H,11,12)/b4-2+,5-3+/t8-/m1/s1

AuxInfo 1/1/N:6,3,1,4,2,7,8,9,5,12,10,11/E:(11,12)/F:6,3,1,4,2,7,8,9,5,12,11,10/rA:26cCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;;;s7;s4s6s7;d5;s5;s8;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s11;s12;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;0,-1.7321,0;-1.134,2.2321,0;-2.866,1.2321,0;-3.7321,.7321,0;-2,1.7321,0;1,-1.7321,0;-.5,-2.5981,0;-4.5981,.2321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-1.75,.433,0;-.884,1.799,0;-1.384,2.6651,0;-.701,2.4821,0;-2.616,.799,0;-3.116,1.6651,0;-3.9821,1.1651,0;-3.4821,.299,0;-2.25,2.1651,0;-.25,-3.0311,0;-5.0311,.4821,0;

Duplicates ChEBI184454

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184454.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184454.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184454.sdf

Formula	C₉H₁₄O₃
MW	170.21
InChIKey	KFHQGKGXRZPBOB-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	7
Unbranched_Chain	4
Chiral_Centers	1
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	0.77
logP	1.2019
PSA	57.53
MR	47.3626
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.81555
PM7_Total_Energy_ev	-2180.25928
PM7_Electronic_Energy_ev	-10934.82123
PM7_Dipole_Debye	2.17084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.916
PM7_LUMO_Energy_ev	-0.898
PM7_COSMO_Area_square_ang	227.33
PM7_COSMO_Volue_cubic_ang	226.19
PM7_Electron_Affinity_ev	0.898
PM7_Ionization_Energy_ev	9.916
PM7_Energy_Gap_ev	9.018
PM7_Global_Hardness_ev	4.509
PM7_Global_Softness_ev	0.22177866489243736
PM7_Chemical_Potential_ev	-5.407
PM7_Electronigativity_ev	5.407
PM7_Back_Donation_Energy_ev	-1.12725
PM7_Electrophilicity_ev	3.2419216012419607
OPENEYE_Name	(2~{E},4~{E},6~{S})-8-hydroxy-6-methyl-octa-2,4-dienoic acid
SMILES	C(=CC(=O)O)C=CC(C)CCO
Canonical_SMILES	OCC[C@@H](/C=C/C=C/C(=O)O)C
InChI	1/C9H14O3/c1-8(6-7-10)4-2-3-5-9(11)12/h2-5,8,10H,6-7H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H14O3/c1-8(6-7-10)4-2-3-5-9(11)12/h2-5,8,10H,6-7H2,1H3,(H,11,12)/b4-2+,5-3+/t8-/m1/s1
AuxInfo	1/1/N:6,3,1,4,2,7,8,9,5,12,10,11/E:(11,12)/F:6,3,1,4,2,7,8,9,5,12,11,10/rA:26cCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;;;s7;s4s6s7;d5;s5;s8;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s11;s12;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;0,-1.7321,0;-1.134,2.2321,0;-2.866,1.2321,0;-3.7321,.7321,0;-2,1.7321,0;1,-1.7321,0;-.5,-2.5981,0;-4.5981,.2321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-1.75,.433,0;-.884,1.799,0;-1.384,2.6651,0;-.701,2.4821,0;-2.616,.799,0;-3.116,1.6651,0;-3.9821,1.1651,0;-3.4821,.299,0;-2.25,2.1651,0;-.25,-3.0311,0;-5.0311,.4821,0;
Duplicates	ChEBI184454
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184454.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184454.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184454.sdf