CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180064 (95995)

Formula C₁₄H₂₂O₂

MW 222.33

InChIKey SXWXADDOSOYZMO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 9

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 4.3

logP 3.4696

PSA 26.3

MR 68.385

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.87205

PM7_Total_Energy_ev -2606.75421

PM7_Electronic_Energy_ev -15599.79728

PM7_Dipole_Debye 1.52461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.34

PM7_LUMO_Energy_ev 0.416

PM7_COSMO_Area_square_ang 314.45

PM7_COSMO_Volue_cubic_ang 318.9

PM7_Electron_Affinity_ev -0.416

PM7_Ionization_Energy_ev 9.34

PM7_Energy_Gap_ev 9.756

PM7_Global_Hardness_ev 4.878

PM7_Global_Softness_ev 0.2050020500205002

PM7_Chemical_Potential_ev -4.462

PM7_Electronigativity_ev 4.462

PM7_Back_Donation_Energy_ev -1.2195

PM7_Electrophilicity_ev 2.040738417384174

OPENEYE_Name [(~{Z})-dodec-9-en-7-ynyl] acetate

SMILES C(#CCCCCCCOC(=O)C)C=CCC

Canonical_SMILES CC/C=CC#CCCCCCCOC(=O)C

InChI 1/C14H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h4-5H,3,8-13H2,1-2H3

InChI_3D 1S/C14H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h4-5H,3,8-13H2,1-2H3/b5-4-

AuxInfo 1/0/N:7,6,9,4,3,1,2,8,10,11,12,13,14,5,15,16/rA:38nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;w3;;s5;;s2;s4s7;s8;s10;s11;s12;s13;d5;s5s14;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;1,0,0;-1,0,0;-1.5,.866,0;8.5,-.866,0;9.5,-.866,0;-3.5,.866,0;2,0,0;-2.5,.866,0;3,0,0;4,0,0;5,0,0;6,0,0;7,0,0;8,-1.7321,0;8,0,0;-1.25,-.433,0;-1.25,1.299,0;9.5,-1.366,0;9.5,-.366,0;10,-.866,0;-3.5,1.366,0;-4,.866,0;-3.5,.366,0;2,.5,0;2,-.5,0;-2.5,1.366,0;-2.5,.366,0;3,.5,0;3,-.5,0;4,-.5,0;4,.5,0;5,-.5,0;5,.5,0;6,-.5,0;6,.5,0;7,-.5,0;7,.5,0;

Duplicates ChEBI180064

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180064.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180064.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180064.sdf

Formula	C₁₄H₂₂O₂
MW	222.33
InChIKey	SXWXADDOSOYZMO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	9
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	4.3
logP	3.4696
PSA	26.3
MR	68.385
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.87205
PM7_Total_Energy_ev	-2606.75421
PM7_Electronic_Energy_ev	-15599.79728
PM7_Dipole_Debye	1.52461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.34
PM7_LUMO_Energy_ev	0.416
PM7_COSMO_Area_square_ang	314.45
PM7_COSMO_Volue_cubic_ang	318.9
PM7_Electron_Affinity_ev	-0.416
PM7_Ionization_Energy_ev	9.34
PM7_Energy_Gap_ev	9.756
PM7_Global_Hardness_ev	4.878
PM7_Global_Softness_ev	0.2050020500205002
PM7_Chemical_Potential_ev	-4.462
PM7_Electronigativity_ev	4.462
PM7_Back_Donation_Energy_ev	-1.2195
PM7_Electrophilicity_ev	2.040738417384174
OPENEYE_Name	[(~{Z})-dodec-9-en-7-ynyl] acetate
SMILES	C(#CCCCCCCOC(=O)C)C=CCC
Canonical_SMILES	CC/C=CC#CCCCCCCOC(=O)C
InChI	1/C14H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h4-5H,3,8-13H2,1-2H3
InChI_3D	1S/C14H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h4-5H,3,8-13H2,1-2H3/b5-4-
AuxInfo	1/0/N:7,6,9,4,3,1,2,8,10,11,12,13,14,5,15,16/rA:38nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;w3;;s5;;s2;s4s7;s8;s10;s11;s12;s13;d5;s5s14;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;1,0,0;-1,0,0;-1.5,.866,0;8.5,-.866,0;9.5,-.866,0;-3.5,.866,0;2,0,0;-2.5,.866,0;3,0,0;4,0,0;5,0,0;6,0,0;7,0,0;8,-1.7321,0;8,0,0;-1.25,-.433,0;-1.25,1.299,0;9.5,-1.366,0;9.5,-.366,0;10,-.866,0;-3.5,1.366,0;-4,.866,0;-3.5,.366,0;2,.5,0;2,-.5,0;-2.5,1.366,0;-2.5,.366,0;3,.5,0;3,-.5,0;4,-.5,0;4,.5,0;5,-.5,0;5,.5,0;6,-.5,0;6,.5,0;7,-.5,0;7,.5,0;
Duplicates	ChEBI180064
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180064.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180064.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180064.sdf