CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180434 (96284)

Formula C₉H₁₄O₂

MW 154.21

InChIKey IGQGIACCENRGLM-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 3

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 1.09

logP 2.3736

PSA 37.3

MR 46.2008

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.1019

PM7_Total_Energy_ev -1885.31622

PM7_Electronic_Energy_ev -9762.56969

PM7_Dipole_Debye 3.00078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.595

PM7_LUMO_Energy_ev -0.092

PM7_COSMO_Area_square_ang 208.09

PM7_COSMO_Volue_cubic_ang 212.38

PM7_Electron_Affinity_ev 0.092

PM7_Ionization_Energy_ev 9.595

PM7_Energy_Gap_ev 9.503

PM7_Global_Hardness_ev 4.7515

PM7_Global_Softness_ev 0.2104598547827002

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -1.187875

PM7_Electrophilicity_ev 2.4686406661054403

OPENEYE_Name (2~{E})-2,6-dimethylhepta-2,5-dienoic acid

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

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

InChI 1/C9H14O2/c1-7(2)5-4-6-8(3)9(10)11/h5-6H,4H2,1-3H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H14O2/c1-7(2)5-4-6-8(3)9(10)11/h5-6H,4H2,1-3H3,(H,10,11)/b8-6+

AuxInfo 1/1/N:7,8,6,9,2,1,4,3,5,10,11/E:(1,2)(10,11)/F:7,8,6,9,2,1,4,3,5,11,10/E:(1,2)/rA:25nCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;w1;d2;s3;s3;s4;s4;s1s2;d5;s5;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-2.5,.866,0;-.5,.866,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-.75,2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.75,3.0311,0;-2.933,1.116,0;-2.067,.616,0;-2.75,.433,0;-.067,1.116,0;-.933,.616,0;1.25,-2.1651,0;

Duplicates ChEBI180434

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180434.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180434.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180434.sdf

Formula	C₉H₁₄O₂
MW	154.21
InChIKey	IGQGIACCENRGLM-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	3
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	1.09
logP	2.3736
PSA	37.3
MR	46.2008
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.1019
PM7_Total_Energy_ev	-1885.31622
PM7_Electronic_Energy_ev	-9762.56969
PM7_Dipole_Debye	3.00078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.595
PM7_LUMO_Energy_ev	-0.092
PM7_COSMO_Area_square_ang	208.09
PM7_COSMO_Volue_cubic_ang	212.38
PM7_Electron_Affinity_ev	0.092
PM7_Ionization_Energy_ev	9.595
PM7_Energy_Gap_ev	9.503
PM7_Global_Hardness_ev	4.7515
PM7_Global_Softness_ev	0.2104598547827002
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-1.187875
PM7_Electrophilicity_ev	2.4686406661054403
OPENEYE_Name	(2~{E})-2,6-dimethylhepta-2,5-dienoic acid
SMILES	C(=C(C(=O)O)C)CC=C(C)C
Canonical_SMILES	CC(=CC/C=C(/C(=O)O)C)C
InChI	1/C9H14O2/c1-7(2)5-4-6-8(3)9(10)11/h5-6H,4H2,1-3H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H14O2/c1-7(2)5-4-6-8(3)9(10)11/h5-6H,4H2,1-3H3,(H,10,11)/b8-6+
AuxInfo	1/1/N:7,8,6,9,2,1,4,3,5,10,11/E:(1,2)(10,11)/F:7,8,6,9,2,1,4,3,5,11,10/E:(1,2)/rA:25nCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;w1;d2;s3;s3;s4;s4;s1s2;d5;s5;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-2.5,.866,0;-.5,.866,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-.75,2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.75,3.0311,0;-2.933,1.116,0;-2.067,.616,0;-2.75,.433,0;-.067,1.116,0;-.933,.616,0;1.25,-2.1651,0;
Duplicates	ChEBI180434
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180434.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180434.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180434.sdf