CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179183 (95224)

Formula C₁₂H₂₂O₂

MW 198.3

InChIKey HYSSAOQHKOCKIC-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 -117.15972

PM7_Total_Energy_ev -2362.33062

PM7_Electronic_Energy_ev -14908.46387

PM7_Dipole_Debye 2.35133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.778

PM7_LUMO_Energy_ev 1.042

PM7_COSMO_Area_square_ang 266.61

PM7_COSMO_Volue_cubic_ang 290.64

PM7_Electron_Affinity_ev -1.042

PM7_Ionization_Energy_ev 9.778

PM7_Energy_Gap_ev 10.82

PM7_Global_Hardness_ev 5.41

PM7_Global_Softness_ev 0.18484288354898337

PM7_Chemical_Potential_ev -4.368

PM7_Electronigativity_ev 4.368

PM7_Back_Donation_Energy_ev -1.3525

PM7_Electrophilicity_ev 1.7633478743068391

OPENEYE_Name [(~{Z})-dec-3-enyl] acetate

SMILES C(=CCCOC(=O)C)CCCCCC

Canonical_SMILES CCCCCC/C=CCCOC(=O)C

InChI 1/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h8-9H,3-7,10-11H2,1-2H3

InChI_3D 1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h8-9H,3-7,10-11H2,1-2H3/b9-8-

AuxInfo 1/0/N:5,4,8,10,11,9,6,1,2,7,12,3,13,14/rA:36nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6;s8;s9s10;s7;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;2,-3.4641,0;2.5,-4.3301,0;-3,5.1962,0;-.5,.866,0;0,-1.7321,0;-2.5,4.3301,0;-1,1.7321,0;-2,3.4641,0;-1.5,2.5981,0;.5,-2.5981,0;2.5,-2.5981,0;1,-3.4641,0;.5,0,0;-1,-.866,0;2.933,-4.0801,0;2.067,-4.5801,0;2.75,-4.7631,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;.933,-2.3481,0;.067,-2.8481,0;

Duplicates ChEBI179183

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179183.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179183.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179183.sdf

Formula	C₁₂H₂₂O₂
MW	198.3
InChIKey	HYSSAOQHKOCKIC-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	-117.15972
PM7_Total_Energy_ev	-2362.33062
PM7_Electronic_Energy_ev	-14908.46387
PM7_Dipole_Debye	2.35133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.778
PM7_LUMO_Energy_ev	1.042
PM7_COSMO_Area_square_ang	266.61
PM7_COSMO_Volue_cubic_ang	290.64
PM7_Electron_Affinity_ev	-1.042
PM7_Ionization_Energy_ev	9.778
PM7_Energy_Gap_ev	10.82
PM7_Global_Hardness_ev	5.41
PM7_Global_Softness_ev	0.18484288354898337
PM7_Chemical_Potential_ev	-4.368
PM7_Electronigativity_ev	4.368
PM7_Back_Donation_Energy_ev	-1.3525
PM7_Electrophilicity_ev	1.7633478743068391
OPENEYE_Name	[(~{Z})-dec-3-enyl] acetate
SMILES	C(=CCCOC(=O)C)CCCCCC
Canonical_SMILES	CCCCCC/C=CCCOC(=O)C
InChI	1/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h8-9H,3-7,10-11H2,1-2H3
InChI_3D	1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h8-9H,3-7,10-11H2,1-2H3/b9-8-
AuxInfo	1/0/N:5,4,8,10,11,9,6,1,2,7,12,3,13,14/rA:36nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6;s8;s9s10;s7;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;2,-3.4641,0;2.5,-4.3301,0;-3,5.1962,0;-.5,.866,0;0,-1.7321,0;-2.5,4.3301,0;-1,1.7321,0;-2,3.4641,0;-1.5,2.5981,0;.5,-2.5981,0;2.5,-2.5981,0;1,-3.4641,0;.5,0,0;-1,-.866,0;2.933,-4.0801,0;2.067,-4.5801,0;2.75,-4.7631,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;.933,-2.3481,0;.067,-2.8481,0;
Duplicates	ChEBI179183
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179183.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179183.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179183.sdf