CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180029 (95945)

Formula C₂₂H₄₂O₂

MW 338.57

InChIKey PYVDPRZZYPCYBD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 19

Unbranched_Chain 21

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 1

XLogP3 0

XLogP 8.37

logP 7.3672

PSA 26.3

MR 108.679

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.86631

PM7_Total_Energy_ev -3861.90212

PM7_Electronic_Energy_ev -34260.02499

PM7_Dipole_Debye 2.13575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.534

PM7_LUMO_Energy_ev 1.039

PM7_COSMO_Area_square_ang 417.02

PM7_COSMO_Volue_cubic_ang 524.12

PM7_Electron_Affinity_ev -1.039

PM7_Ionization_Energy_ev 9.534

PM7_Energy_Gap_ev 10.573

PM7_Global_Hardness_ev 5.2865

PM7_Global_Softness_ev 0.18916107065165988

PM7_Chemical_Potential_ev -4.2475

PM7_Electronigativity_ev 4.2475

PM7_Back_Donation_Energy_ev -1.321625

PM7_Electrophilicity_ev 1.7063516740754752

OPENEYE_Name [(~{Z})-icos-11-enyl] acetate

SMILES C(=CCCCCCCCCCCOC(=O)C)CCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCCOC(=O)C

InChI 1/C22H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22(2)23/h10-11H,3-9,12-21H2,1-2H3

InChI_3D 1S/C22H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22(2)23/h10-11H,3-9,12-21H2,1-2H3/b11-10-

AuxInfo 1/0/N:5,4,8,11,14,15,12,9,6,1,2,7,10,13,16,17,18,19,20,21,22,3,23,24/rA:66nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12s14;s13;s16;s17;s18;s19;s20;s21;d3;s3s22;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;-.5,-.866,0;6,-10.3923,0;6.5,-9.5263,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;4,-8.6603,0;4.5,-9.5263,0;6.5,-11.2583,0;5,-10.3923,0;.5,0,0;-1,-.866,0;6.933,-9.7763,0;6.067,-9.2763,0;6.75,-9.0933,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;4.433,-8.4103,0;3.567,-8.9103,0;4.933,-9.2763,0;4.067,-9.7763,0;

Duplicates ChEBI180029

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180029.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180029.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180029.sdf

Formula	C₂₂H₄₂O₂
MW	338.57
InChIKey	PYVDPRZZYPCYBD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	19
Unbranched_Chain	21
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	1
XLogP3	0
XLogP	8.37
logP	7.3672
PSA	26.3
MR	108.679
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.86631
PM7_Total_Energy_ev	-3861.90212
PM7_Electronic_Energy_ev	-34260.02499
PM7_Dipole_Debye	2.13575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.534
PM7_LUMO_Energy_ev	1.039
PM7_COSMO_Area_square_ang	417.02
PM7_COSMO_Volue_cubic_ang	524.12
PM7_Electron_Affinity_ev	-1.039
PM7_Ionization_Energy_ev	9.534
PM7_Energy_Gap_ev	10.573
PM7_Global_Hardness_ev	5.2865
PM7_Global_Softness_ev	0.18916107065165988
PM7_Chemical_Potential_ev	-4.2475
PM7_Electronigativity_ev	4.2475
PM7_Back_Donation_Energy_ev	-1.321625
PM7_Electrophilicity_ev	1.7063516740754752
OPENEYE_Name	[(~{Z})-icos-11-enyl] acetate
SMILES	C(=CCCCCCCCCCCOC(=O)C)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCOC(=O)C
InChI	1/C22H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22(2)23/h10-11H,3-9,12-21H2,1-2H3
InChI_3D	1S/C22H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22(2)23/h10-11H,3-9,12-21H2,1-2H3/b11-10-
AuxInfo	1/0/N:5,4,8,11,14,15,12,9,6,1,2,7,10,13,16,17,18,19,20,21,22,3,23,24/rA:66nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12s14;s13;s16;s17;s18;s19;s20;s21;d3;s3s22;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;-.5,-.866,0;6,-10.3923,0;6.5,-9.5263,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;4,-8.6603,0;4.5,-9.5263,0;6.5,-11.2583,0;5,-10.3923,0;.5,0,0;-1,-.866,0;6.933,-9.7763,0;6.067,-9.2763,0;6.75,-9.0933,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;4.433,-8.4103,0;3.567,-8.9103,0;4.933,-9.2763,0;4.067,-9.7763,0;
Duplicates	ChEBI180029
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180029.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180029.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180029.sdf