CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179187 (95226)

Formula C₁₂H₂₂O₂

MW 198.3

InChIKey DEOHUYGDZACDBU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 9

Unbranched_Chain 11

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 3.43

logP 3.4662

PSA 26.3

MR 60.609

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.91306

PM7_Total_Energy_ev -2362.42927

PM7_Electronic_Energy_ev -14030.62711

PM7_Dipole_Debye 2.23182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.671

PM7_LUMO_Energy_ev 1.025

PM7_COSMO_Area_square_ang 285.29

PM7_COSMO_Volue_cubic_ang 288.38

PM7_Electron_Affinity_ev -1.025

PM7_Ionization_Energy_ev 9.671

PM7_Energy_Gap_ev 10.696

PM7_Global_Hardness_ev 5.348

PM7_Global_Softness_ev 0.1869857890800299

PM7_Chemical_Potential_ev -4.323

PM7_Electronigativity_ev 4.323

PM7_Back_Donation_Energy_ev -1.337

PM7_Electrophilicity_ev 1.7472259723261032

OPENEYE_Name [(~{E})-dec-7-enyl] acetate

SMILES C(=CCCCCCCOC(=O)C)CC

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

InChI 1/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h4-5H,3,6-11H2,1-2H3

InChI_3D 1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h4-5H,3,6-11H2,1-2H3/b5-4+

AuxInfo 1/0/N:5,4,6,1,2,7,8,9,10,11,12,3,13,14/rA:36nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1s5;s2;s7;s8;s9;s10;s11;d3;s3s12;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.5,-.866,0;-8,-1.7321,0;-9,-1.7321,0;-1,1.7321,0;-.5,.866,0;-1.5,-.866,0;-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;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-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 ChEBI179187;ChEBI179189

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179187.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179187.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179187.sdf

Formula	C₁₂H₂₂O₂
MW	198.3
InChIKey	DEOHUYGDZACDBU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	9
Unbranched_Chain	11
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	3.43
logP	3.4662
PSA	26.3
MR	60.609
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.91306
PM7_Total_Energy_ev	-2362.42927
PM7_Electronic_Energy_ev	-14030.62711
PM7_Dipole_Debye	2.23182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.671
PM7_LUMO_Energy_ev	1.025
PM7_COSMO_Area_square_ang	285.29
PM7_COSMO_Volue_cubic_ang	288.38
PM7_Electron_Affinity_ev	-1.025
PM7_Ionization_Energy_ev	9.671
PM7_Energy_Gap_ev	10.696
PM7_Global_Hardness_ev	5.348
PM7_Global_Softness_ev	0.1869857890800299
PM7_Chemical_Potential_ev	-4.323
PM7_Electronigativity_ev	4.323
PM7_Back_Donation_Energy_ev	-1.337
PM7_Electrophilicity_ev	1.7472259723261032
OPENEYE_Name	[(~{E})-dec-7-enyl] acetate
SMILES	C(=CCCCCCCOC(=O)C)CC
Canonical_SMILES	CC/C=C/CCCCCCOC(=O)C
InChI	1/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h4-5H,3,6-11H2,1-2H3
InChI_3D	1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h4-5H,3,6-11H2,1-2H3/b5-4+
AuxInfo	1/0/N:5,4,6,1,2,7,8,9,10,11,12,3,13,14/rA:36nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1s5;s2;s7;s8;s9;s10;s11;d3;s3s12;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.5,-.866,0;-8,-1.7321,0;-9,-1.7321,0;-1,1.7321,0;-.5,.866,0;-1.5,-.866,0;-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;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-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	ChEBI179187;ChEBI179189
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179187.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179187.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179187.sdf