CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184437 (99154)

Formula C₁₅H₂₆O₂

MW 238.37

InChIKey LELQZCNRZHLYFG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 11

Unbranched_Chain 14

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 4.26

logP 4.4125

PSA 26.3

MR 74.556

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.56432

PM7_Total_Energy_ev -2784.54122

PM7_Electronic_Energy_ev -19919.80085

PM7_Dipole_Debye 2.22478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.609

PM7_LUMO_Energy_ev 0.978

PM7_COSMO_Area_square_ang 299.05

PM7_COSMO_Volue_cubic_ang 356.7

PM7_Electron_Affinity_ev -0.978

PM7_Ionization_Energy_ev 9.609

PM7_Energy_Gap_ev 10.587

PM7_Global_Hardness_ev 5.2935

PM7_Global_Softness_ev 0.18891092849721355

PM7_Chemical_Potential_ev -4.3155

PM7_Electronigativity_ev 4.3155

PM7_Back_Donation_Energy_ev -1.323375

PM7_Electrophilicity_ev 1.7590951402663644

OPENEYE_Name [(4~{E},7~{Z})-trideca-4,7-dienyl] acetate

SMILES C(=CCCCCC)CC=CCCCOC(=O)C

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

InChI 1/C15H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h7-8,10-11H,3-6,9,12-14H2,1-2H3

InChI_3D 1S/C15H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h7-8,10-11H,3-6,9,12-14H2,1-2H3/b8-7-,11-10+

AuxInfo 1/0/N:7,6,11,14,12,9,3,1,8,2,4,10,13,15,5,16,17/rA:43nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s5;;s1s2;s3;s4;s7;s9;s10;s11s12;s13;d5;s5s15;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-3.5,6.0622,0;-4,6.9282,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;1,-3.4641,0;-2,5.1962,0;-4,5.1962,0;-2.5,6.0622,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;

Duplicates ChEBI184437

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184437.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184437.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184437.sdf

Formula	C₁₅H₂₆O₂
MW	238.37
InChIKey	LELQZCNRZHLYFG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	11
Unbranched_Chain	14
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	4.26
logP	4.4125
PSA	26.3
MR	74.556
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.56432
PM7_Total_Energy_ev	-2784.54122
PM7_Electronic_Energy_ev	-19919.80085
PM7_Dipole_Debye	2.22478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.609
PM7_LUMO_Energy_ev	0.978
PM7_COSMO_Area_square_ang	299.05
PM7_COSMO_Volue_cubic_ang	356.7
PM7_Electron_Affinity_ev	-0.978
PM7_Ionization_Energy_ev	9.609
PM7_Energy_Gap_ev	10.587
PM7_Global_Hardness_ev	5.2935
PM7_Global_Softness_ev	0.18891092849721355
PM7_Chemical_Potential_ev	-4.3155
PM7_Electronigativity_ev	4.3155
PM7_Back_Donation_Energy_ev	-1.323375
PM7_Electrophilicity_ev	1.7590951402663644
OPENEYE_Name	[(4~{E},7~{Z})-trideca-4,7-dienyl] acetate
SMILES	C(=CCCCCC)CC=CCCCOC(=O)C
Canonical_SMILES	CCCCC/C=CC/C=C/CCCOC(=O)C
InChI	1/C15H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h7-8,10-11H,3-6,9,12-14H2,1-2H3
InChI_3D	1S/C15H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h7-8,10-11H,3-6,9,12-14H2,1-2H3/b8-7-,11-10+
AuxInfo	1/0/N:7,6,11,14,12,9,3,1,8,2,4,10,13,15,5,16,17/rA:43nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s5;;s1s2;s3;s4;s7;s9;s10;s11s12;s13;d5;s5s15;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-3.5,6.0622,0;-4,6.9282,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;1,-3.4641,0;-2,5.1962,0;-4,5.1962,0;-2.5,6.0622,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;
Duplicates	ChEBI184437
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184437.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184437.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184437.sdf