CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31648 (9637)

Formula C₁₁H₁₈O₂

MW 182.26

InChIKey FQMZVFJYMPNUCT-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 6

Unbranched_Chain 5

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 1.82

logP 3.488

PSA 26.3

MR 55.717

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.25897

PM7_Total_Energy_ev -2184.64148

PM7_Electronic_Energy_ev -12830.38568

PM7_Dipole_Debye 2.58627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.266

PM7_LUMO_Energy_ev 0.787

PM7_COSMO_Area_square_ang 240.94

PM7_COSMO_Volue_cubic_ang 263.6

PM7_Electron_Affinity_ev -0.787

PM7_Ionization_Energy_ev 9.266

PM7_Energy_Gap_ev 10.053

PM7_Global_Hardness_ev 5.0265

PM7_Global_Softness_ev 0.19894558838157764

PM7_Chemical_Potential_ev -4.2395

PM7_Electronigativity_ev 4.2395

PM7_Back_Donation_Energy_ev -1.256625

PM7_Electrophilicity_ev 1.7878603650651548

OPENEYE_Name [(2~{E})-3,7-dimethylocta-2,6-dienyl] formate

SMILES C(=C(C)C)CCC(=CCOC=O)C

Canonical_SMILES O=COC/C=C(/CCC=C(C)C)C

InChI 1/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3

InChI_3D 1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7+

AuxInfo 1/0/N:6,7,8,9,1,11,2,10,3,4,5,12,13/E:(1,2)/rA:31nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;s4;s4;s5;s1;s2;s5s9;d3;s3s10;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-1,3.4641,0;1.5,4.3301,0;-.5,-.866,0;-1.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-.5,.866,0;0,3.4641,0;-1,1.7321,0;1,5.1962,0;1,3.4641,0;.5,0,0;-1.25,3.8971,0;2,4.3301,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;-1.433,1.4821,0;-.567,1.9821,0;

Duplicates ChEBI31648

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31648.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31648.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31648.sdf

Formula	C₁₁H₁₈O₂
MW	182.26
InChIKey	FQMZVFJYMPNUCT-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	6
Unbranched_Chain	5
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	1.82
logP	3.488
PSA	26.3
MR	55.717
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.25897
PM7_Total_Energy_ev	-2184.64148
PM7_Electronic_Energy_ev	-12830.38568
PM7_Dipole_Debye	2.58627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.266
PM7_LUMO_Energy_ev	0.787
PM7_COSMO_Area_square_ang	240.94
PM7_COSMO_Volue_cubic_ang	263.6
PM7_Electron_Affinity_ev	-0.787
PM7_Ionization_Energy_ev	9.266
PM7_Energy_Gap_ev	10.053
PM7_Global_Hardness_ev	5.0265
PM7_Global_Softness_ev	0.19894558838157764
PM7_Chemical_Potential_ev	-4.2395
PM7_Electronigativity_ev	4.2395
PM7_Back_Donation_Energy_ev	-1.256625
PM7_Electrophilicity_ev	1.7878603650651548
OPENEYE_Name	[(2~{E})-3,7-dimethylocta-2,6-dienyl] formate
SMILES	C(=C(C)C)CCC(=CCOC=O)C
Canonical_SMILES	O=COC/C=C(/CCC=C(C)C)C
InChI	1/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3
InChI_3D	1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7+
AuxInfo	1/0/N:6,7,8,9,1,11,2,10,3,4,5,12,13/E:(1,2)/rA:31nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;s4;s4;s5;s1;s2;s5s9;d3;s3s10;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-1,3.4641,0;1.5,4.3301,0;-.5,-.866,0;-1.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-.5,.866,0;0,3.4641,0;-1,1.7321,0;1,5.1962,0;1,3.4641,0;.5,0,0;-1.25,3.8971,0;2,4.3301,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;-1.433,1.4821,0;-.567,1.9821,0;
Duplicates	ChEBI31648
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31648.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31648.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31648.sdf