CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187547 (101963)

Formula C₁₆H₂₈O₂

MW 252.4

InChIKey RFEQLTBBKNKGGJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 12

Unbranched_Chain 15

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 1

XLogP3 0

XLogP 5.16

logP 4.8026

PSA 26.3

MR 79.363

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.90329

PM7_Total_Energy_ev -2934.5851

PM7_Electronic_Energy_ev -18952.72647

PM7_Dipole_Debye 2.21913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev 0.252

PM7_COSMO_Area_square_ang 361.18

PM7_COSMO_Volue_cubic_ang 366.22

PM7_Electron_Affinity_ev -0.252

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 9.197

PM7_Global_Hardness_ev 4.5985

PM7_Global_Softness_ev 0.21746221593998044

PM7_Chemical_Potential_ev -4.3465

PM7_Electronigativity_ev 4.3465

PM7_Back_Donation_Energy_ev -1.149625

PM7_Electrophilicity_ev 2.0541548602805264

OPENEYE_Name [(9~{Z},11~{E})-tetradeca-9,11-dienyl] acetate

SMILES C(=CCC)C=CCCCCCCCCOC(=O)C

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

InChI 1/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-7H,3,8-15H2,1-2H3

InChI_3D 1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-7H,3,8-15H2,1-2H3/b5-4+,7-6-

AuxInfo 1/0/N:7,6,8,3,1,2,4,9,10,11,12,13,14,15,16,5,17,18/rA:46nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s5;;s3s7;s4;s9;s10;s11;s12;s13;s14;s15;d5;s5s16;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;s16;s16;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-5.5,-9.5263,0;-6,-10.3923,0;-2.5,.866,0;-1.5,.866,0;-.5,-2.5981,0;-1,-3.4641,0;-1.5,-4.3301,0;-2,-5.1962,0;-2.5,-6.0622,0;-3,-6.9282,0;-3.5,-7.7942,0;-4,-8.6603,0;-6,-8.6603,0;-4.5,-9.5263,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-6.25,-10.8253,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;-.933,-2.3481,0;-.067,-2.8481,0;-1.433,-3.2141,0;-.567,-3.7141,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-3.933,-7.5442,0;-3.067,-8.0442,0;-4.433,-8.4103,0;-3.567,-8.9103,0;

Duplicates ChEBI187547

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187547.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187547.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187547.sdf

Formula	C₁₆H₂₈O₂
MW	252.4
InChIKey	RFEQLTBBKNKGGJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	12
Unbranched_Chain	15
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	1
XLogP3	0
XLogP	5.16
logP	4.8026
PSA	26.3
MR	79.363
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.90329
PM7_Total_Energy_ev	-2934.5851
PM7_Electronic_Energy_ev	-18952.72647
PM7_Dipole_Debye	2.21913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	0.252
PM7_COSMO_Area_square_ang	361.18
PM7_COSMO_Volue_cubic_ang	366.22
PM7_Electron_Affinity_ev	-0.252
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	9.197
PM7_Global_Hardness_ev	4.5985
PM7_Global_Softness_ev	0.21746221593998044
PM7_Chemical_Potential_ev	-4.3465
PM7_Electronigativity_ev	4.3465
PM7_Back_Donation_Energy_ev	-1.149625
PM7_Electrophilicity_ev	2.0541548602805264
OPENEYE_Name	[(9~{Z},11~{E})-tetradeca-9,11-dienyl] acetate
SMILES	C(=CCC)C=CCCCCCCCCOC(=O)C
Canonical_SMILES	CC/C=C/C=CCCCCCCCCOC(=O)C
InChI	1/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-7H,3,8-15H2,1-2H3
InChI_3D	1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-7H,3,8-15H2,1-2H3/b5-4+,7-6-
AuxInfo	1/0/N:7,6,8,3,1,2,4,9,10,11,12,13,14,15,16,5,17,18/rA:46nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s5;;s3s7;s4;s9;s10;s11;s12;s13;s14;s15;d5;s5s16;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;s16;s16;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-5.5,-9.5263,0;-6,-10.3923,0;-2.5,.866,0;-1.5,.866,0;-.5,-2.5981,0;-1,-3.4641,0;-1.5,-4.3301,0;-2,-5.1962,0;-2.5,-6.0622,0;-3,-6.9282,0;-3.5,-7.7942,0;-4,-8.6603,0;-6,-8.6603,0;-4.5,-9.5263,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-6.25,-10.8253,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;-.933,-2.3481,0;-.067,-2.8481,0;-1.433,-3.2141,0;-.567,-3.7141,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-3.933,-7.5442,0;-3.067,-8.0442,0;-4.433,-8.4103,0;-3.567,-8.9103,0;
Duplicates	ChEBI187547
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187547.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187547.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187547.sdf