CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188235 (102590)

Formula C₂₂H₄₀O₂

MW 336.56

InChIKey KSEXUZDYADHVFH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 63

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 7.79

logP 7.1432

PSA 26.3

MR 108.205

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.81596

PM7_Total_Energy_ev -3834.0172

PM7_Electronic_Energy_ev -33056.43416

PM7_Dipole_Debye 2.29356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.672

PM7_LUMO_Energy_ev 1.092

PM7_COSMO_Area_square_ang 424.06

PM7_COSMO_Volue_cubic_ang 526.79

PM7_Electron_Affinity_ev -1.092

PM7_Ionization_Energy_ev 9.672

PM7_Energy_Gap_ev 10.764

PM7_Global_Hardness_ev 5.382

PM7_Global_Softness_ev 0.18580453363062058

PM7_Chemical_Potential_ev -4.29

PM7_Electronigativity_ev 4.29

PM7_Back_Donation_Energy_ev -1.3455

PM7_Electrophilicity_ev 1.7097826086956522

OPENEYE_Name [(11~{Z})-icosa-11,19-dienyl] acetate

SMILES C=CCCCCCCC=CCCCCCCCCCCOC(=O)C

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

InChI 1/C22H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22(2)23/h3,10-11H,1,4-9,12-21H2,2H3

InChI_3D 1S/C22H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22(2)23/h3,10-11H,1,4-9,12-21H2,2H3/b11-10-

AuxInfo 1/0/N:1,6,2,7,10,13,14,11,8,3,4,9,12,15,16,17,18,19,20,21,22,5,23,24/rA:64nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s5;s2;s3;s4;s7;s8;s9;s10;s11s13;s12;s15;s16;s17;s18;s19;s20;s21;d5;s5s22;s1;s1;s2;s3;s4;s6;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:;1,0,0;4.5,6.0622,0;4,6.9282,0;10.5,16.4545,0;11,17.3205,0;1.5,.866,0;4,5.1962,0;4.5,7.7942,0;2,1.7321,0;3.5,4.3301,0;5,8.6603,0;2.5,2.5981,0;3,3.4641,0;5.5,9.5263,0;6,10.3923,0;6.5,11.2583,0;7,12.1244,0;7.5,12.9904,0;8,13.8564,0;8.5,14.7224,0;9,15.5885,0;11,15.5885,0;9.5,16.4545,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;5,6.0622,0;3.5,6.9282,0;11.433,17.0705,0;10.567,17.5705,0;11.25,17.7535,0;1.933,.616,0;1.067,1.116,0;3.567,5.4462,0;4.433,4.9462,0;4.933,7.5442,0;4.067,8.0442,0;2.433,1.4821,0;1.567,1.9821,0;3.067,4.5801,0;3.933,4.0801,0;5.433,8.4103,0;4.567,8.9103,0;2.933,2.3481,0;2.067,2.8481,0;2.567,3.7141,0;3.433,3.2141,0;5.933,9.2763,0;5.067,9.7763,0;6.433,10.1423,0;5.567,10.6423,0;6.933,11.0083,0;6.067,11.5083,0;7.433,11.8744,0;6.567,12.3744,0;7.933,12.7404,0;7.067,13.2404,0;8.433,13.6064,0;7.567,14.1064,0;8.933,14.4724,0;8.067,14.9724,0;9.433,15.3385,0;8.567,15.8385,0;

Duplicates ChEBI188235

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188235.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188235.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188235.sdf

Formula	C₂₂H₄₀O₂
MW	336.56
InChIKey	KSEXUZDYADHVFH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	63
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	7.79
logP	7.1432
PSA	26.3
MR	108.205
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.81596
PM7_Total_Energy_ev	-3834.0172
PM7_Electronic_Energy_ev	-33056.43416
PM7_Dipole_Debye	2.29356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.672
PM7_LUMO_Energy_ev	1.092
PM7_COSMO_Area_square_ang	424.06
PM7_COSMO_Volue_cubic_ang	526.79
PM7_Electron_Affinity_ev	-1.092
PM7_Ionization_Energy_ev	9.672
PM7_Energy_Gap_ev	10.764
PM7_Global_Hardness_ev	5.382
PM7_Global_Softness_ev	0.18580453363062058
PM7_Chemical_Potential_ev	-4.29
PM7_Electronigativity_ev	4.29
PM7_Back_Donation_Energy_ev	-1.3455
PM7_Electrophilicity_ev	1.7097826086956522
OPENEYE_Name	[(11~{Z})-icosa-11,19-dienyl] acetate
SMILES	C=CCCCCCCC=CCCCCCCCCCCOC(=O)C
Canonical_SMILES	C=CCCCCCC/C=CCCCCCCCCCCOC(=O)C
InChI	1/C22H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22(2)23/h3,10-11H,1,4-9,12-21H2,2H3
InChI_3D	1S/C22H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22(2)23/h3,10-11H,1,4-9,12-21H2,2H3/b11-10-
AuxInfo	1/0/N:1,6,2,7,10,13,14,11,8,3,4,9,12,15,16,17,18,19,20,21,22,5,23,24/rA:64nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s5;s2;s3;s4;s7;s8;s9;s10;s11s13;s12;s15;s16;s17;s18;s19;s20;s21;d5;s5s22;s1;s1;s2;s3;s4;s6;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:;1,0,0;4.5,6.0622,0;4,6.9282,0;10.5,16.4545,0;11,17.3205,0;1.5,.866,0;4,5.1962,0;4.5,7.7942,0;2,1.7321,0;3.5,4.3301,0;5,8.6603,0;2.5,2.5981,0;3,3.4641,0;5.5,9.5263,0;6,10.3923,0;6.5,11.2583,0;7,12.1244,0;7.5,12.9904,0;8,13.8564,0;8.5,14.7224,0;9,15.5885,0;11,15.5885,0;9.5,16.4545,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;5,6.0622,0;3.5,6.9282,0;11.433,17.0705,0;10.567,17.5705,0;11.25,17.7535,0;1.933,.616,0;1.067,1.116,0;3.567,5.4462,0;4.433,4.9462,0;4.933,7.5442,0;4.067,8.0442,0;2.433,1.4821,0;1.567,1.9821,0;3.067,4.5801,0;3.933,4.0801,0;5.433,8.4103,0;4.567,8.9103,0;2.933,2.3481,0;2.067,2.8481,0;2.567,3.7141,0;3.433,3.2141,0;5.933,9.2763,0;5.067,9.7763,0;6.433,10.1423,0;5.567,10.6423,0;6.933,11.0083,0;6.067,11.5083,0;7.433,11.8744,0;6.567,12.3744,0;7.933,12.7404,0;7.067,13.2404,0;8.433,13.6064,0;7.567,14.1064,0;8.933,14.4724,0;8.067,14.9724,0;9.433,15.3385,0;8.567,15.8385,0;
Duplicates	ChEBI188235
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188235.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188235.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188235.sdf