CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179797 (95742)

Formula C₁₆H₃₀O₂

MW 254.41

InChIKey PJJDTHSONOWIIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 13

Unbranched_Chain 13

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 6.22

logP 5.0266

PSA 26.3

MR 79.837

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.82126

PM7_Total_Energy_ev -2962.24629

PM7_Electronic_Energy_ev -19348.26416

PM7_Dipole_Debye 1.96205

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.558

PM7_LUMO_Energy_ev -0.052

PM7_COSMO_Area_square_ang 366.92

PM7_COSMO_Volue_cubic_ang 371.42

PM7_Electron_Affinity_ev 0.052

PM7_Ionization_Energy_ev 10.558

PM7_Energy_Gap_ev 10.506

PM7_Global_Hardness_ev 5.253

PM7_Global_Softness_ev 0.19036740909956215

PM7_Chemical_Potential_ev -5.305

PM7_Electronigativity_ev 5.305

PM7_Back_Donation_Energy_ev -1.31325

PM7_Electrophilicity_ev 2.6787573767371025

OPENEYE_Name dodecyl (~{E})-but-2-enoate

SMILES C(=CC)C(=O)OCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCOC(=O)/C=C/C

InChI 1/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-15-18-16(17)14-4-2/h4,14H,3,5-13,15H2,1-2H3

InChI_3D 1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-15-18-16(17)14-4-2/h4,14H,3,5-13,15H2,1-2H3/b14-4+

AuxInfo 1/0/N:5,4,6,2,7,8,9,10,11,12,13,14,15,1,16,3,17,18/rA:48nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;d3;s3s16;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;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;-1.5,-.866,0;-6,12.1244,0;-5.5,11.2583,0;-5,10.3923,0;-4.5,9.5263,0;-4,8.6603,0;-3.5,7.7942,0;-3,6.9282,0;-2.5,6.0622,0;-2,5.1962,0;-1.5,4.3301,0;-1,3.4641,0;-.5,2.5981,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-5.567,12.3744,0;-6.433,11.8744,0;-6.25,12.5574,0;-5.933,11.0083,0;-5.067,11.5083,0;-5.433,10.1423,0;-4.567,10.6423,0;-4.933,9.2763,0;-4.067,9.7763,0;-4.433,8.4103,0;-3.567,8.9103,0;-3.933,7.5442,0;-3.067,8.0442,0;-3.433,6.6782,0;-2.567,7.1782,0;-2.933,5.8122,0;-2.067,6.3122,0;-1.567,5.4462,0;-2.433,4.9462,0;-1.067,4.5801,0;-1.933,4.0801,0;-.567,3.7141,0;-1.433,3.2141,0;-.067,2.8481,0;-.933,2.3481,0;

Duplicates ChEBI179797

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179797.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179797.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179797.sdf

Formula	C₁₆H₃₀O₂
MW	254.41
InChIKey	PJJDTHSONOWIIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	13
Unbranched_Chain	13
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	6.22
logP	5.0266
PSA	26.3
MR	79.837
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.82126
PM7_Total_Energy_ev	-2962.24629
PM7_Electronic_Energy_ev	-19348.26416
PM7_Dipole_Debye	1.96205
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.558
PM7_LUMO_Energy_ev	-0.052
PM7_COSMO_Area_square_ang	366.92
PM7_COSMO_Volue_cubic_ang	371.42
PM7_Electron_Affinity_ev	0.052
PM7_Ionization_Energy_ev	10.558
PM7_Energy_Gap_ev	10.506
PM7_Global_Hardness_ev	5.253
PM7_Global_Softness_ev	0.19036740909956215
PM7_Chemical_Potential_ev	-5.305
PM7_Electronigativity_ev	5.305
PM7_Back_Donation_Energy_ev	-1.31325
PM7_Electrophilicity_ev	2.6787573767371025
OPENEYE_Name	dodecyl (~{E})-but-2-enoate
SMILES	C(=CC)C(=O)OCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCOC(=O)/C=C/C
InChI	1/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-15-18-16(17)14-4-2/h4,14H,3,5-13,15H2,1-2H3
InChI_3D	1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-15-18-16(17)14-4-2/h4,14H,3,5-13,15H2,1-2H3/b14-4+
AuxInfo	1/0/N:5,4,6,2,7,8,9,10,11,12,13,14,15,1,16,3,17,18/rA:48nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;d3;s3s16;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;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;-1.5,-.866,0;-6,12.1244,0;-5.5,11.2583,0;-5,10.3923,0;-4.5,9.5263,0;-4,8.6603,0;-3.5,7.7942,0;-3,6.9282,0;-2.5,6.0622,0;-2,5.1962,0;-1.5,4.3301,0;-1,3.4641,0;-.5,2.5981,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-5.567,12.3744,0;-6.433,11.8744,0;-6.25,12.5574,0;-5.933,11.0083,0;-5.067,11.5083,0;-5.433,10.1423,0;-4.567,10.6423,0;-4.933,9.2763,0;-4.067,9.7763,0;-4.433,8.4103,0;-3.567,8.9103,0;-3.933,7.5442,0;-3.067,8.0442,0;-3.433,6.6782,0;-2.567,7.1782,0;-2.933,5.8122,0;-2.067,6.3122,0;-1.567,5.4462,0;-2.433,4.9462,0;-1.067,4.5801,0;-1.933,4.0801,0;-.567,3.7141,0;-1.433,3.2141,0;-.067,2.8481,0;-.933,2.3481,0;
Duplicates	ChEBI179797
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179797.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179797.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179797.sdf