CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180026 (95942)

Formula C₂₂H₄₂O₂

MW 338.57

InChIKey ULNXKSFWDNHBAD-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 17

Unbranched_Chain 16

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 7.93

logP 7.079

PSA 26.3

MR 108.679

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.9374

PM7_Total_Energy_ev -3861.9825

PM7_Electronic_Energy_ev -29625.43819

PM7_Dipole_Debye 2.15395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.661

PM7_LUMO_Energy_ev 1.088

PM7_COSMO_Area_square_ang 477.05

PM7_COSMO_Volue_cubic_ang 507.8

PM7_Electron_Affinity_ev -1.088

PM7_Ionization_Energy_ev 9.661

PM7_Energy_Gap_ev 10.749

PM7_Global_Hardness_ev 5.3745

PM7_Global_Softness_ev 0.18606381989022236

PM7_Chemical_Potential_ev -4.2865

PM7_Electronigativity_ev 4.2865

PM7_Back_Donation_Energy_ev -1.343625

PM7_Electrophilicity_ev 1.7093759652060656

OPENEYE_Name [(~{Z})-16-methylheptadec-9-enyl] 2-methylpropanoate

SMILES C(=CCCCCCC(C)C)CCCCCCCCOC(=O)C(C)C

Canonical_SMILES CC(CCCCC/C=CCCCCCCCCOC(=O)C(C)C)C

InChI 1/C22H42O2/c1-20(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-24-22(23)21(3)4/h6,8,20-21H,5,7,9-19H2,1-4H3

InChI_3D 1S/C22H42O2/c1-20(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-24-22(23)21(3)4/h6,8,20-21H,5,7,9-19H2,1-4H3/b8-6-

AuxInfo 1/0/N:6,7,4,5,8,1,10,2,12,9,14,11,15,13,16,17,18,19,20,22,21,3,23,24/E:(1,2)(3,4)/rA:66nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s8;s9;s10;s11;s12;s14;s15;s13;s16;s17;s18;s3s4s5;s6s7s19;d3;s3s20;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;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;s22;/rC:;-.5,-.866,0;-5.5,7.7942,0;-6.866,8.1603,0;-5.134,9.1603,0;-6.5,-1.866,0;-7.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2,3.4641,0;-2.5,4.3301,0;-3,5.1962,0;-4.5,-.866,0;-3.5,6.0622,0;-5.5,-.866,0;-4,6.9282,0;-6,8.6603,0;-6.5,-.866,0;-6,6.9282,0;-4.5,7.7942,0;.5,0,0;-.25,-1.299,0;-6.616,7.7272,0;-7.116,8.5933,0;-7.299,7.9103,0;-5.384,9.5933,0;-4.884,8.7272,0;-4.701,9.4103,0;-6,-1.866,0;-7,-1.866,0;-6.5,-2.366,0;-7.5,-1.366,0;-7.5,-.366,0;-8,-.866,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.433,4.9462,0;-2.567,5.4462,0;-4.5,-1.366,0;-4.5,-.366,0;-3.933,5.8122,0;-3.067,6.3122,0;-5.5,-1.366,0;-5.5,-.366,0;-4.433,6.6782,0;-3.567,7.1782,0;-6.25,9.0933,0;-6.5,-.366,0;

Duplicates ChEBI180026

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180026.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180026.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180026.sdf

Formula	C₂₂H₄₂O₂
MW	338.57
InChIKey	ULNXKSFWDNHBAD-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	17
Unbranched_Chain	16
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	7.93
logP	7.079
PSA	26.3
MR	108.679
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.9374
PM7_Total_Energy_ev	-3861.9825
PM7_Electronic_Energy_ev	-29625.43819
PM7_Dipole_Debye	2.15395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.661
PM7_LUMO_Energy_ev	1.088
PM7_COSMO_Area_square_ang	477.05
PM7_COSMO_Volue_cubic_ang	507.8
PM7_Electron_Affinity_ev	-1.088
PM7_Ionization_Energy_ev	9.661
PM7_Energy_Gap_ev	10.749
PM7_Global_Hardness_ev	5.3745
PM7_Global_Softness_ev	0.18606381989022236
PM7_Chemical_Potential_ev	-4.2865
PM7_Electronigativity_ev	4.2865
PM7_Back_Donation_Energy_ev	-1.343625
PM7_Electrophilicity_ev	1.7093759652060656
OPENEYE_Name	[(~{Z})-16-methylheptadec-9-enyl] 2-methylpropanoate
SMILES	C(=CCCCCCC(C)C)CCCCCCCCOC(=O)C(C)C
Canonical_SMILES	CC(CCCCC/C=CCCCCCCCCOC(=O)C(C)C)C
InChI	1/C22H42O2/c1-20(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-24-22(23)21(3)4/h6,8,20-21H,5,7,9-19H2,1-4H3
InChI_3D	1S/C22H42O2/c1-20(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-24-22(23)21(3)4/h6,8,20-21H,5,7,9-19H2,1-4H3/b8-6-
AuxInfo	1/0/N:6,7,4,5,8,1,10,2,12,9,14,11,15,13,16,17,18,19,20,22,21,3,23,24/E:(1,2)(3,4)/rA:66nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s8;s9;s10;s11;s12;s14;s15;s13;s16;s17;s18;s3s4s5;s6s7s19;d3;s3s20;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;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;s22;/rC:;-.5,-.866,0;-5.5,7.7942,0;-6.866,8.1603,0;-5.134,9.1603,0;-6.5,-1.866,0;-7.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2,3.4641,0;-2.5,4.3301,0;-3,5.1962,0;-4.5,-.866,0;-3.5,6.0622,0;-5.5,-.866,0;-4,6.9282,0;-6,8.6603,0;-6.5,-.866,0;-6,6.9282,0;-4.5,7.7942,0;.5,0,0;-.25,-1.299,0;-6.616,7.7272,0;-7.116,8.5933,0;-7.299,7.9103,0;-5.384,9.5933,0;-4.884,8.7272,0;-4.701,9.4103,0;-6,-1.866,0;-7,-1.866,0;-6.5,-2.366,0;-7.5,-1.366,0;-7.5,-.366,0;-8,-.866,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.433,4.9462,0;-2.567,5.4462,0;-4.5,-1.366,0;-4.5,-.366,0;-3.933,5.8122,0;-3.067,6.3122,0;-5.5,-1.366,0;-5.5,-.366,0;-4.433,6.6782,0;-3.567,7.1782,0;-6.25,9.0933,0;-6.5,-.366,0;
Duplicates	ChEBI180026
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180026.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180026.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180026.sdf