CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180444 (96291)

Formula C₉H₁₄O₂

MW 154.21

InChIKey YAWXLPDXHPHGPX-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 6

Unbranched_Chain 8

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 2.23

logP 2.3736

PSA 37.3

MR 46.2008

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.48828

PM7_Total_Energy_ev -1885.05389

PM7_Electronic_Energy_ev -9465.15254

PM7_Dipole_Debye 2.49726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.675

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 215.47

PM7_COSMO_Volue_cubic_ang 212.84

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 9.675

PM7_Energy_Gap_ev 8.932

PM7_Global_Hardness_ev 4.466

PM7_Global_Softness_ev 0.2239140170174653

PM7_Chemical_Potential_ev -5.209

PM7_Electronigativity_ev 5.209

PM7_Back_Donation_Energy_ev -1.1165

PM7_Electrophilicity_ev 3.0378057545902375

OPENEYE_Name (2~{Z},4~{E})-nona-2,4-dienoic acid

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

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

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

InChI_3D 1S/C9H14O2/c1-2-3-4-5-6-7-8-9(10)11/h5-8H,2-4H2,1H3,(H,10,11)/b6-5+,8-7-

AuxInfo 1/1/N:6,8,9,7,4,3,1,2,5,10,11/E:(10,11)/F:6,8,9,7,4,3,1,2,5,11,10/rA:25nCCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;;s4;s6;s7s8;d5;s5;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;4,1.732,0;1,1.7321,0;3,1.732,0;2,1.732,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,2.1651,0;4,1.232,0;4,2.232,0;4.5,1.732,0;1,1.2321,0;1,2.2321,0;3,2.232,0;3,1.232,0;2,1.232,0;2,2.232,0;-.25,-3.0311,0;

Duplicates ChEBI180444

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180444.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180444.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180444.sdf

Formula	C₉H₁₄O₂
MW	154.21
InChIKey	YAWXLPDXHPHGPX-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	6
Unbranched_Chain	8
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	2.23
logP	2.3736
PSA	37.3
MR	46.2008
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.48828
PM7_Total_Energy_ev	-1885.05389
PM7_Electronic_Energy_ev	-9465.15254
PM7_Dipole_Debye	2.49726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.675
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	215.47
PM7_COSMO_Volue_cubic_ang	212.84
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	9.675
PM7_Energy_Gap_ev	8.932
PM7_Global_Hardness_ev	4.466
PM7_Global_Softness_ev	0.2239140170174653
PM7_Chemical_Potential_ev	-5.209
PM7_Electronigativity_ev	5.209
PM7_Back_Donation_Energy_ev	-1.1165
PM7_Electrophilicity_ev	3.0378057545902375
OPENEYE_Name	(2~{Z},4~{E})-nona-2,4-dienoic acid
SMILES	C(=CC(=O)O)C=CCCCC
Canonical_SMILES	CCCC/C=C/C=CC(=O)O
InChI	1/C9H14O2/c1-2-3-4-5-6-7-8-9(10)11/h5-8H,2-4H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H14O2/c1-2-3-4-5-6-7-8-9(10)11/h5-8H,2-4H2,1H3,(H,10,11)/b6-5+,8-7-
AuxInfo	1/1/N:6,8,9,7,4,3,1,2,5,10,11/E:(10,11)/F:6,8,9,7,4,3,1,2,5,11,10/rA:25nCCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;;s4;s6;s7s8;d5;s5;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;4,1.732,0;1,1.7321,0;3,1.732,0;2,1.732,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,2.1651,0;4,1.232,0;4,2.232,0;4.5,1.732,0;1,1.2321,0;1,2.2321,0;3,2.232,0;3,1.232,0;2,1.232,0;2,2.232,0;-.25,-3.0311,0;
Duplicates	ChEBI180444
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180444.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180444.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180444.sdf