CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192218 (105869)

Formula C₁₁H₁₈O₂

MW 182.26

InChIKey ZYNYTTXGMNCKDP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.8521

PSA 26.3

MR 55.328

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.48344

PM7_Total_Energy_ev -2184.64643

PM7_Electronic_Energy_ev -12390.78979

PM7_Dipole_Debye 1.93985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.594

PM7_LUMO_Energy_ev 0.994

PM7_COSMO_Area_square_ang 253.76

PM7_COSMO_Volue_cubic_ang 263

PM7_Electron_Affinity_ev -0.994

PM7_Ionization_Energy_ev 9.594

PM7_Energy_Gap_ev 10.588

PM7_Global_Hardness_ev 5.294

PM7_Global_Softness_ev 0.18889308651303363

PM7_Chemical_Potential_ev -4.3

PM7_Electronigativity_ev 4.3

PM7_Back_Donation_Energy_ev -1.3235

PM7_Electrophilicity_ev 1.7463165848129958

OPENEYE_Name methyl (4~{E},8~{E})-deca-4,8-dienoate

SMILES C(=CCCC=CCCC(=O)OC)C

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

InChI 1/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,7-8H,5-6,9-10H2,1-2H3

InChI_3D 1S/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,7-8H,5-6,9-10H2,1-2H3/b4-3+,8-7+

AuxInfo 1/0/N:6,7,1,2,8,9,3,4,10,11,5,12,13/rA:31nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;s1;;s2;s3s8;s4;s5s10;d5;s5s7;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.5,-.866,0;-3.5,-.866,0;-4,0,0;-7,0,0;-.5,.866,0;-8.5,-.866,0;-1.5,-.866,0;-2.5,-.866,0;-5,0,0;-6,0,0;-7.5,.866,0;-7.5,-.866,0;.5,0,0;-.25,-1.299,0;-3.75,-1.299,0;-3.75,.433,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-1.5,-.366,0;-1.5,-1.366,0;-2.5,-.366,0;-2.5,-1.366,0;-5,-.5,0;-5,.5,0;-6,.5,0;-6,-.5,0;

Duplicates ChEBI192218

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192218.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192218.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192218.sdf

Formula	C₁₁H₁₈O₂
MW	182.26
InChIKey	ZYNYTTXGMNCKDP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.8521
PSA	26.3
MR	55.328
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.48344
PM7_Total_Energy_ev	-2184.64643
PM7_Electronic_Energy_ev	-12390.78979
PM7_Dipole_Debye	1.93985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.594
PM7_LUMO_Energy_ev	0.994
PM7_COSMO_Area_square_ang	253.76
PM7_COSMO_Volue_cubic_ang	263
PM7_Electron_Affinity_ev	-0.994
PM7_Ionization_Energy_ev	9.594
PM7_Energy_Gap_ev	10.588
PM7_Global_Hardness_ev	5.294
PM7_Global_Softness_ev	0.18889308651303363
PM7_Chemical_Potential_ev	-4.3
PM7_Electronigativity_ev	4.3
PM7_Back_Donation_Energy_ev	-1.3235
PM7_Electrophilicity_ev	1.7463165848129958
OPENEYE_Name	methyl (4~{E},8~{E})-deca-4,8-dienoate
SMILES	C(=CCCC=CCCC(=O)OC)C
Canonical_SMILES	C/C=C/CC/C=C/CCC(=O)OC
InChI	1/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,7-8H,5-6,9-10H2,1-2H3
InChI_3D	1S/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,7-8H,5-6,9-10H2,1-2H3/b4-3+,8-7+
AuxInfo	1/0/N:6,7,1,2,8,9,3,4,10,11,5,12,13/rA:31nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;s1;;s2;s3s8;s4;s5s10;d5;s5s7;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.5,-.866,0;-3.5,-.866,0;-4,0,0;-7,0,0;-.5,.866,0;-8.5,-.866,0;-1.5,-.866,0;-2.5,-.866,0;-5,0,0;-6,0,0;-7.5,.866,0;-7.5,-.866,0;.5,0,0;-.25,-1.299,0;-3.75,-1.299,0;-3.75,.433,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-1.5,-.366,0;-1.5,-1.366,0;-2.5,-.366,0;-2.5,-1.366,0;-5,-.5,0;-5,.5,0;-6,.5,0;-6,-.5,0;
Duplicates	ChEBI192218
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192218.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192218.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192218.sdf