CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185570 (100187)

Formula C₁₁H₁₈O₂

MW 182.26

InChIKey WXUGSDBMQDMRMU-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 10

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 3.22

logP 3.1538

PSA 37.3

MR 55.8148

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.03201

PM7_Total_Energy_ev -2185.04529

PM7_Electronic_Energy_ev -11955.84234

PM7_Dipole_Debye 3.11666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.76

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 258.39

PM7_COSMO_Volue_cubic_ang 257.57

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 9.76

PM7_Energy_Gap_ev 8.993

PM7_Global_Hardness_ev 4.4965

PM7_Global_Softness_ev 0.2223951962637607

PM7_Chemical_Potential_ev -5.2635

PM7_Electronigativity_ev 5.2635

PM7_Back_Donation_Energy_ev -1.124125

PM7_Electrophilicity_ev 3.0806663238074057

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

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

Canonical_SMILES CCCCCC/C=C/C=C/C(=O)O

InChI 1/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h7-10H,2-6H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h7-10H,2-6H2,1H3,(H,12,13)/b8-7+,10-9+

AuxInfo 1/1/N:6,8,10,11,9,7,4,3,1,2,5,12,13/E:(12,13)/F:6,8,10,11,9,7,4,3,1,2,5,13,12/rA:31nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;;s4;s6;s7;s8;s9s10;d5;s5;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;-3,6.9282,0;-.5,2.5981,0;-2.5,6.0622,0;-1,3.4641,0;-2,5.1962,0;-1.5,4.3301,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,1.7321,0;-2.567,7.1782,0;-3.25,7.3612,0;-3.433,6.6782,0;-.933,2.3481,0;-.067,2.8481,0;-2.067,6.3122,0;-2.933,5.8122,0;-1.433,3.2141,0;-.567,3.7141,0;-1.567,5.4462,0;-2.433,4.9462,0;-1.933,4.0801,0;-1.067,4.5801,0;-.25,-3.0311,0;

Duplicates ChEBI185570

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185570.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185570.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185570.sdf

Formula	C₁₁H₁₈O₂
MW	182.26
InChIKey	WXUGSDBMQDMRMU-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	10
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	3.22
logP	3.1538
PSA	37.3
MR	55.8148
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.03201
PM7_Total_Energy_ev	-2185.04529
PM7_Electronic_Energy_ev	-11955.84234
PM7_Dipole_Debye	3.11666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.76
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	258.39
PM7_COSMO_Volue_cubic_ang	257.57
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	9.76
PM7_Energy_Gap_ev	8.993
PM7_Global_Hardness_ev	4.4965
PM7_Global_Softness_ev	0.2223951962637607
PM7_Chemical_Potential_ev	-5.2635
PM7_Electronigativity_ev	5.2635
PM7_Back_Donation_Energy_ev	-1.124125
PM7_Electrophilicity_ev	3.0806663238074057
OPENEYE_Name	(2~{E},4~{E})-undeca-2,4-dienoic acid
SMILES	C(=CC(=O)O)C=CCCCCCC
Canonical_SMILES	CCCCCC/C=C/C=C/C(=O)O
InChI	1/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h7-10H,2-6H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h7-10H,2-6H2,1H3,(H,12,13)/b8-7+,10-9+
AuxInfo	1/1/N:6,8,10,11,9,7,4,3,1,2,5,12,13/E:(12,13)/F:6,8,10,11,9,7,4,3,1,2,5,13,12/rA:31nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;;s4;s6;s7;s8;s9s10;d5;s5;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;-3,6.9282,0;-.5,2.5981,0;-2.5,6.0622,0;-1,3.4641,0;-2,5.1962,0;-1.5,4.3301,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,1.7321,0;-2.567,7.1782,0;-3.25,7.3612,0;-3.433,6.6782,0;-.933,2.3481,0;-.067,2.8481,0;-2.067,6.3122,0;-2.933,5.8122,0;-1.433,3.2141,0;-.567,3.7141,0;-1.567,5.4462,0;-2.433,4.9462,0;-1.933,4.0801,0;-1.067,4.5801,0;-.25,-3.0311,0;
Duplicates	ChEBI185570
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185570.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185570.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185570.sdf