CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179336 (95342)

Formula C₁₄H₂₆O₂

MW 226.36

InChIKey MUZGQHWTRUVFLG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 11

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 0

XLogP3 0

XLogP 4.42

logP 4.2464

PSA 26.3

MR 70.223

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.01204

PM7_Total_Energy_ev -2662.31023

PM7_Electronic_Energy_ev -16839.80073

PM7_Dipole_Debye 2.19425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.695

PM7_LUMO_Energy_ev 1.01

PM7_COSMO_Area_square_ang 324.78

PM7_COSMO_Volue_cubic_ang 330.22

PM7_Electron_Affinity_ev -1.01

PM7_Ionization_Energy_ev 9.695

PM7_Energy_Gap_ev 10.705

PM7_Global_Hardness_ev 5.3525

PM7_Global_Softness_ev 0.18682858477347034

PM7_Chemical_Potential_ev -4.3425

PM7_Electronigativity_ev 4.3425

PM7_Back_Donation_Energy_ev -1.338125

PM7_Electrophilicity_ev 1.7615419196637085

OPENEYE_Name [(~{Z})-dodec-7-enyl] acetate

SMILES C(=CCCCCCCOC(=O)C)CCCC

Canonical_SMILES CCCC/C=CCCCCCCOC(=O)C

InChI 1/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h6-7H,3-5,8-13H2,1-2H3

InChI_3D 1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h6-7H,3-5,8-13H2,1-2H3/b7-6-

AuxInfo 1/0/N:5,4,8,9,6,1,2,7,10,11,12,13,14,3,15,16/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6s8;s7;s10;s11;s12;s13;d3;s3s14;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;/rC:;-.5,-.866,0;-8,-1.7321,0;-9,-1.7321,0;-2,3.4641,0;-.5,.866,0;-1.5,-.866,0;-1.5,2.5981,0;-1,1.7321,0;-2.5,-.866,0;-3.5,-.866,0;-4.5,-.866,0;-5.5,-.866,0;-6.5,-.866,0;-7.5,-2.5981,0;-7.5,-.866,0;.5,0,0;-.25,-1.299,0;-9,-2.2321,0;-9,-1.2321,0;-9.5,-1.7321,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;-4.5,-1.366,0;-4.5,-.366,0;-5.5,-1.366,0;-5.5,-.366,0;-6.5,-1.366,0;-6.5,-.366,0;

Duplicates ChEBI179336;ChEBI179342

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179336.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179336.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179336.sdf

Formula	C₁₄H₂₆O₂
MW	226.36
InChIKey	MUZGQHWTRUVFLG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	11
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	0
XLogP3	0
XLogP	4.42
logP	4.2464
PSA	26.3
MR	70.223
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.01204
PM7_Total_Energy_ev	-2662.31023
PM7_Electronic_Energy_ev	-16839.80073
PM7_Dipole_Debye	2.19425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.695
PM7_LUMO_Energy_ev	1.01
PM7_COSMO_Area_square_ang	324.78
PM7_COSMO_Volue_cubic_ang	330.22
PM7_Electron_Affinity_ev	-1.01
PM7_Ionization_Energy_ev	9.695
PM7_Energy_Gap_ev	10.705
PM7_Global_Hardness_ev	5.3525
PM7_Global_Softness_ev	0.18682858477347034
PM7_Chemical_Potential_ev	-4.3425
PM7_Electronigativity_ev	4.3425
PM7_Back_Donation_Energy_ev	-1.338125
PM7_Electrophilicity_ev	1.7615419196637085
OPENEYE_Name	[(~{Z})-dodec-7-enyl] acetate
SMILES	C(=CCCCCCCOC(=O)C)CCCC
Canonical_SMILES	CCCC/C=CCCCCCCOC(=O)C
InChI	1/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h6-7H,3-5,8-13H2,1-2H3
InChI_3D	1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h6-7H,3-5,8-13H2,1-2H3/b7-6-
AuxInfo	1/0/N:5,4,8,9,6,1,2,7,10,11,12,13,14,3,15,16/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6s8;s7;s10;s11;s12;s13;d3;s3s14;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;/rC:;-.5,-.866,0;-8,-1.7321,0;-9,-1.7321,0;-2,3.4641,0;-.5,.866,0;-1.5,-.866,0;-1.5,2.5981,0;-1,1.7321,0;-2.5,-.866,0;-3.5,-.866,0;-4.5,-.866,0;-5.5,-.866,0;-6.5,-.866,0;-7.5,-2.5981,0;-7.5,-.866,0;.5,0,0;-.25,-1.299,0;-9,-2.2321,0;-9,-1.2321,0;-9.5,-1.7321,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;-4.5,-1.366,0;-4.5,-.366,0;-5.5,-1.366,0;-5.5,-.366,0;-6.5,-1.366,0;-6.5,-.366,0;
Duplicates	ChEBI179336;ChEBI179342
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179336.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179336.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179336.sdf