CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179184 (95225)

Formula C₁₂H₂₂O₂

MW 198.3

InChIKey VTUFOIHYMMMNOM-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 -117.04378

PM7_Total_Energy_ev -2362.39511

PM7_Electronic_Energy_ev -13947.60082

PM7_Dipole_Debye 2.36067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.763

PM7_LUMO_Energy_ev 1.007

PM7_COSMO_Area_square_ang 284.58

PM7_COSMO_Volue_cubic_ang 287.25

PM7_Electron_Affinity_ev -1.007

PM7_Ionization_Energy_ev 9.763

PM7_Energy_Gap_ev 10.77

PM7_Global_Hardness_ev 5.385

PM7_Global_Softness_ev 0.18570102135561745

PM7_Chemical_Potential_ev -4.378

PM7_Electronigativity_ev 4.378

PM7_Back_Donation_Energy_ev -1.34625

PM7_Electrophilicity_ev 1.7796549675023212

OPENEYE_Name [(~{Z})-dec-5-enyl] acetate

SMILES C(=CCCCCOC(=O)C)CCCC

Canonical_SMILES CCCC/C=CCCCCOC(=O)C

InChI 1/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h6-7H,3-5,8-11H2,1-2H3

InChI_3D 1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h6-7H,3-5,8-11H2,1-2H3/b7-6-

AuxInfo 1/0/N:5,4,8,9,6,1,2,7,10,11,12,3,13,14/rA:36nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6s8;s7;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;3,-5.1962,0;3.5,-6.0622,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;3.5,-4.3301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;3.067,-6.3122,0;3.933,-5.8122,0;3.75,-6.4952,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;

Duplicates ChEBI179184;ChEBI179186

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179184.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179184.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179184.sdf

Formula	C₁₂H₂₂O₂
MW	198.3
InChIKey	VTUFOIHYMMMNOM-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	-117.04378
PM7_Total_Energy_ev	-2362.39511
PM7_Electronic_Energy_ev	-13947.60082
PM7_Dipole_Debye	2.36067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.763
PM7_LUMO_Energy_ev	1.007
PM7_COSMO_Area_square_ang	284.58
PM7_COSMO_Volue_cubic_ang	287.25
PM7_Electron_Affinity_ev	-1.007
PM7_Ionization_Energy_ev	9.763
PM7_Energy_Gap_ev	10.77
PM7_Global_Hardness_ev	5.385
PM7_Global_Softness_ev	0.18570102135561745
PM7_Chemical_Potential_ev	-4.378
PM7_Electronigativity_ev	4.378
PM7_Back_Donation_Energy_ev	-1.34625
PM7_Electrophilicity_ev	1.7796549675023212
OPENEYE_Name	[(~{Z})-dec-5-enyl] acetate
SMILES	C(=CCCCCOC(=O)C)CCCC
Canonical_SMILES	CCCC/C=CCCCCOC(=O)C
InChI	1/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h6-7H,3-5,8-11H2,1-2H3
InChI_3D	1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h6-7H,3-5,8-11H2,1-2H3/b7-6-
AuxInfo	1/0/N:5,4,8,9,6,1,2,7,10,11,12,3,13,14/rA:36nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6s8;s7;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;3,-5.1962,0;3.5,-6.0622,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;3.5,-4.3301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;3.067,-6.3122,0;3.933,-5.8122,0;3.75,-6.4952,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;
Duplicates	ChEBI179184;ChEBI179186
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179184.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179184.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179184.sdf