CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197942 (2540847)

Formula C₁₉H₂₈O₄

MW 320.43

InChIKey BRJLYVYGXYFXAJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.2879

PSA 52.6

MR 94.121

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.24322

PM7_Total_Energy_ev -3892.55589

PM7_Electronic_Energy_ev -31261.89931

PM7_Dipole_Debye 1.82721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev 0.233

PM7_COSMO_Area_square_ang 355.64

PM7_COSMO_Volue_cubic_ang 456.56

PM7_Electron_Affinity_ev -0.233

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 9.23

PM7_Global_Hardness_ev 4.615

PM7_Global_Softness_ev 0.21668472372697725

PM7_Chemical_Potential_ev -4.382

PM7_Electronigativity_ev 4.382

PM7_Back_Donation_Energy_ev -1.15375

PM7_Electrophilicity_ev 2.080381798483207

OPENEYE_Name [(6~{E},9~{Z})-2-(acetoxymethyl)-6,10-dimethyl-dodeca-2,6,9,11-tetraenyl] acetate

SMILES C=CC(=CCC=C(C)CCC=C(COC(=O)C)COC(=O)C)C

Canonical_SMILES C=C/C(=CC/C=C(/CCC=C(COC(=O)C)COC(=O)C)C)/C

InChI 1/C19H28O4/c1-6-15(2)9-7-10-16(3)11-8-12-19(13-22-17(4)20)14-23-18(5)21/h6,9-10,12H,1,7-8,11,13-14H2,2-5H3

InChI_3D 1S/C19H28O4/c1-6-15(2)9-7-10-16(3)11-8-12-19(13-22-17(4)20)14-23-18(5)21/h6,9-10,12H,1,7-8,11,13-14H2,2-5H3/b15-9-,16-10+

AuxInfo 1/0/N:1,11,12,13,14,2,15,16,3,4,17,5,18,19,6,7,9,10,8,20,21,22,23/E:(4,5)(13,14)(17,18)(20,21)(22,23)/rA:51nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s2w3;w4;d5;;;s6;s7;s9;s10;s3s4;s5;s7s16;s8;s8;d9;d10;s9s18;s10s19;s1;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;1,0,0;1,1.7321,0;-1,1.7321,0;0,5.1962,0;1.5,.866,0;-1.5,2.5981,0;1,5.1962,0;1.5,7.7942,0;3,3.4641,0;2.5,.866,0;-2.5,2.5981,0;2,8.6603,0;3.5,2.5981,0;0,1.7321,0;-.5,4.3301,0;-1,3.4641,0;1.5,6.0622,0;1.5,4.3301,0;.5,7.7942,0;3.5,4.3301,0;2,6.9282,0;2,3.4641,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,2.1651,0;-1.25,1.299,0;-.25,5.6292,0;2.5,1.366,0;3,.866,0;2.5,.366,0;-2.5,2.0981,0;-2.5,3.0981,0;-3,2.5981,0;1.567,8.9103,0;2.433,8.4103,0;2.25,9.0933,0;3.933,2.8481,0;3.067,2.3481,0;3.75,2.1651,0;0,1.2321,0;0,2.2321,0;-.067,4.0801,0;-.933,4.5801,0;-1.433,3.7141,0;-.567,3.2141,0;1.067,6.3122,0;1.933,5.8122,0;1.933,4.5801,0;1.067,4.0801,0;

Duplicates CHEMBL5197942

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197942.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197942.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197942.sdf

Formula	C₁₉H₂₈O₄
MW	320.43
InChIKey	BRJLYVYGXYFXAJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.2879
PSA	52.6
MR	94.121
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.24322
PM7_Total_Energy_ev	-3892.55589
PM7_Electronic_Energy_ev	-31261.89931
PM7_Dipole_Debye	1.82721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	0.233
PM7_COSMO_Area_square_ang	355.64
PM7_COSMO_Volue_cubic_ang	456.56
PM7_Electron_Affinity_ev	-0.233
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	9.23
PM7_Global_Hardness_ev	4.615
PM7_Global_Softness_ev	0.21668472372697725
PM7_Chemical_Potential_ev	-4.382
PM7_Electronigativity_ev	4.382
PM7_Back_Donation_Energy_ev	-1.15375
PM7_Electrophilicity_ev	2.080381798483207
OPENEYE_Name	[(6~{E},9~{Z})-2-(acetoxymethyl)-6,10-dimethyl-dodeca-2,6,9,11-tetraenyl] acetate
SMILES	C=CC(=CCC=C(C)CCC=C(COC(=O)C)COC(=O)C)C
Canonical_SMILES	C=C/C(=CC/C=C(/CCC=C(COC(=O)C)COC(=O)C)C)/C
InChI	1/C19H28O4/c1-6-15(2)9-7-10-16(3)11-8-12-19(13-22-17(4)20)14-23-18(5)21/h6,9-10,12H,1,7-8,11,13-14H2,2-5H3
InChI_3D	1S/C19H28O4/c1-6-15(2)9-7-10-16(3)11-8-12-19(13-22-17(4)20)14-23-18(5)21/h6,9-10,12H,1,7-8,11,13-14H2,2-5H3/b15-9-,16-10+
AuxInfo	1/0/N:1,11,12,13,14,2,15,16,3,4,17,5,18,19,6,7,9,10,8,20,21,22,23/E:(4,5)(13,14)(17,18)(20,21)(22,23)/rA:51nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s2w3;w4;d5;;;s6;s7;s9;s10;s3s4;s5;s7s16;s8;s8;d9;d10;s9s18;s10s19;s1;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;1,0,0;1,1.7321,0;-1,1.7321,0;0,5.1962,0;1.5,.866,0;-1.5,2.5981,0;1,5.1962,0;1.5,7.7942,0;3,3.4641,0;2.5,.866,0;-2.5,2.5981,0;2,8.6603,0;3.5,2.5981,0;0,1.7321,0;-.5,4.3301,0;-1,3.4641,0;1.5,6.0622,0;1.5,4.3301,0;.5,7.7942,0;3.5,4.3301,0;2,6.9282,0;2,3.4641,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,2.1651,0;-1.25,1.299,0;-.25,5.6292,0;2.5,1.366,0;3,.866,0;2.5,.366,0;-2.5,2.0981,0;-2.5,3.0981,0;-3,2.5981,0;1.567,8.9103,0;2.433,8.4103,0;2.25,9.0933,0;3.933,2.8481,0;3.067,2.3481,0;3.75,2.1651,0;0,1.2321,0;0,2.2321,0;-.067,4.0801,0;-.933,4.5801,0;-1.433,3.7141,0;-.567,3.2141,0;1.067,6.3122,0;1.933,5.8122,0;1.933,4.5801,0;1.067,4.0801,0;
Duplicates	CHEMBL5197942
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197942.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197942.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197942.sdf