CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179188 (95227)

Formula C₁₂H₂₂O₂

MW 198.3

InChIKey LUMRROIRFJRWNX-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 3.84

logP 3.4662

PSA 26.3

MR 60.609

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.53382

PM7_Total_Energy_ev -2362.38631

PM7_Electronic_Energy_ev -13699.44222

PM7_Dipole_Debye 2.52054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.057

PM7_LUMO_Energy_ev 0.553

PM7_COSMO_Area_square_ang 288.36

PM7_COSMO_Volue_cubic_ang 286.07

PM7_Electron_Affinity_ev -0.553

PM7_Ionization_Energy_ev 10.057

PM7_Energy_Gap_ev 10.61

PM7_Global_Hardness_ev 5.305

PM7_Global_Softness_ev 0.1885014137606032

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -1.32625

PM7_Electrophilicity_ev 2.1283227144203583

OPENEYE_Name [(~{E})-dec-2-enyl] acetate

SMILES C(=CCOC(=O)C)CCCCCCC

Canonical_SMILES CCCCCCC/C=C/COC(=O)C

InChI 1/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h9-10H,3-8,11H2,1-2H3

InChI_3D 1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h9-10H,3-8,11H2,1-2H3/b10-9+

AuxInfo 1/0/N:5,4,8,10,12,11,9,6,1,2,7,3,13,14/rA:36nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6;s8;s9;s10s11;d3;s3s7;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;1.5,-2.5981,0;2,-3.4641,0;-3.5,6.0622,0;-.5,.866,0;0,-1.7321,0;-3,5.1962,0;-1,1.7321,0;-2.5,4.3301,0;-1.5,2.5981,0;-2,3.4641,0;2,-1.7321,0;.5,-2.5981,0;.5,0,0;-1,-.866,0;2.433,-3.2141,0;1.567,-3.7141,0;2.25,-3.8971,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;

Duplicates ChEBI179188

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179188.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179188.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179188.sdf

Formula	C₁₂H₂₂O₂
MW	198.3
InChIKey	LUMRROIRFJRWNX-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	3.84
logP	3.4662
PSA	26.3
MR	60.609
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.53382
PM7_Total_Energy_ev	-2362.38631
PM7_Electronic_Energy_ev	-13699.44222
PM7_Dipole_Debye	2.52054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.057
PM7_LUMO_Energy_ev	0.553
PM7_COSMO_Area_square_ang	288.36
PM7_COSMO_Volue_cubic_ang	286.07
PM7_Electron_Affinity_ev	-0.553
PM7_Ionization_Energy_ev	10.057
PM7_Energy_Gap_ev	10.61
PM7_Global_Hardness_ev	5.305
PM7_Global_Softness_ev	0.1885014137606032
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-1.32625
PM7_Electrophilicity_ev	2.1283227144203583
OPENEYE_Name	[(~{E})-dec-2-enyl] acetate
SMILES	C(=CCOC(=O)C)CCCCCCC
Canonical_SMILES	CCCCCCC/C=C/COC(=O)C
InChI	1/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h9-10H,3-8,11H2,1-2H3
InChI_3D	1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h9-10H,3-8,11H2,1-2H3/b10-9+
AuxInfo	1/0/N:5,4,8,10,12,11,9,6,1,2,7,3,13,14/rA:36nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6;s8;s9;s10s11;d3;s3s7;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;1.5,-2.5981,0;2,-3.4641,0;-3.5,6.0622,0;-.5,.866,0;0,-1.7321,0;-3,5.1962,0;-1,1.7321,0;-2.5,4.3301,0;-1.5,2.5981,0;-2,3.4641,0;2,-1.7321,0;.5,-2.5981,0;.5,0,0;-1,-.866,0;2.433,-3.2141,0;1.567,-3.7141,0;2.25,-3.8971,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;
Duplicates	ChEBI179188
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179188.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179188.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179188.sdf