CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105446 (5650)

Formula C₂₃H₃₂O₃

MW 356.5

InChIKey LMOBLSGANUODPB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.31

logP 5.5061

PSA 43.37

MR 109.156

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.84345

PM7_Total_Energy_ev -4142.57703

PM7_Electronic_Energy_ev -33247.01865

PM7_Dipole_Debye 4.11359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.813

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 424.32

PM7_COSMO_Volue_cubic_ang 487.66

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 8.813

PM7_Energy_Gap_ev 7.738

PM7_Global_Hardness_ev 3.869

PM7_Global_Softness_ev 0.25846471956577927

PM7_Chemical_Potential_ev -4.944

PM7_Electronigativity_ev 4.944

PM7_Back_Donation_Energy_ev -0.96725

PM7_Electrophilicity_ev 3.158844145774102

OPENEYE_Name methyl (2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,4,4,6,6-pentamethyl-3-oxo-cyclohexen-1-yl)nona-2,4,6,8-tetraenoate

SMILES C1(=C(C(CC(C1=O)(C)C)(C)C)C=CC(=CC=CC(=CC(=O)OC)C)C)C

Canonical_SMILES COC(=O)/C=C(/C=C/C=C(/C=C/C1=C(C)C(=O)C(CC1(C)C)(C)C)C)C

InChI 1/C23H32O3/c1-16(10-9-11-17(2)14-20(24)26-8)12-13-19-18(3)21(25)23(6,7)15-22(19,4)5/h9-14H,15H2,1-8H3

InChI_3D 1S/C23H32O3/c1-16(10-9-11-17(2)14-20(24)26-8)12-13-19-18(3)21(25)23(6,7)15-22(19,4)5/h9-14H,15H2,1-8H3/b11-9+,13-12+,16-10+,17-14+

AuxInfo 1/0/N:17,18,16,19,20,21,22,23,6,8,7,5,4,9,13,10,11,1,2,12,3,14,15,25,24,26/E:(4,5)(6,7)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;w6;s6;;s5w8;s7w9;s9;;s2s13;s3s13;s1;s10;s11;s14;s14;s15;s15;;d3;d12;s12s23;s4;s5;s6;s7;s8;s9;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:.8675,-.4975,0;;1.735,0,0;-.8653,-.5013,0;-1.732,-.0025,0;-3.4612,-2.005,0;-3.4597,-3.005,0;-2.5959,-1.5038,0;-4.3236,-4.5063,0;-2.5973,-.5038,0;-4.325,-3.5063,0;-3.4568,-5.005,0;.8675,1.5129,0;0,1.0052,0;1.735,1.0052,0;.8675,-2.2475,0;-3.4641,-.005,0;-5.1918,-3.0075,0;-.9845,.8296,0;-.605,2.6473,0;2.34,2.6473,0;3.4578,.6979,0;-2.5886,-6.5038,0;2.6003,-.5013,0;-2.5915,-4.5038,0;-3.4554,-6.005,0;-.8646,-1.0013,0;-1.7328,.4975,0;-3.8946,-1.7557,0;-3.0264,-3.2544,0;-2.1625,-1.7531,0;-4.7562,-4.7569,0;.5454,1.8953,0;1.1896,1.8953,0;1.3675,-2.2475,0;.3675,-2.2475,0;.8675,-2.7475,0;-3.2147,.4283,0;-3.7135,-.4384,0;-3.8975,.2443,0;-5.4412,-3.4409,0;-4.9424,-2.5742,0;-5.6252,-2.7582,0;-1.0723,1.3218,0;-.8967,.3374,0;-1.4767,.7418,0;-.1358,2.8202,0;-1.0742,2.4744,0;-.7779,3.1165,0;1.8708,2.8202,0;2.8092,2.4744,0;2.5129,3.1165,0;3.5456,1.1902,0;3.95,.6101,0;3.37,.2057,0;-2.3393,-6.0704,0;-2.838,-6.9371,0;-2.1553,-6.7531,0;

Duplicates CHEMBL105446

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105446.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105446.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105446.sdf

Formula	C₂₃H₃₂O₃
MW	356.5
InChIKey	LMOBLSGANUODPB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.31
logP	5.5061
PSA	43.37
MR	109.156
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.84345
PM7_Total_Energy_ev	-4142.57703
PM7_Electronic_Energy_ev	-33247.01865
PM7_Dipole_Debye	4.11359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.813
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	424.32
PM7_COSMO_Volue_cubic_ang	487.66
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	8.813
PM7_Energy_Gap_ev	7.738
PM7_Global_Hardness_ev	3.869
PM7_Global_Softness_ev	0.25846471956577927
PM7_Chemical_Potential_ev	-4.944
PM7_Electronigativity_ev	4.944
PM7_Back_Donation_Energy_ev	-0.96725
PM7_Electrophilicity_ev	3.158844145774102
OPENEYE_Name	methyl (2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,4,4,6,6-pentamethyl-3-oxo-cyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILES	C1(=C(C(CC(C1=O)(C)C)(C)C)C=CC(=CC=CC(=CC(=O)OC)C)C)C
Canonical_SMILES	COC(=O)/C=C(/C=C/C=C(/C=C/C1=C(C)C(=O)C(CC1(C)C)(C)C)C)C
InChI	1/C23H32O3/c1-16(10-9-11-17(2)14-20(24)26-8)12-13-19-18(3)21(25)23(6,7)15-22(19,4)5/h9-14H,15H2,1-8H3
InChI_3D	1S/C23H32O3/c1-16(10-9-11-17(2)14-20(24)26-8)12-13-19-18(3)21(25)23(6,7)15-22(19,4)5/h9-14H,15H2,1-8H3/b11-9+,13-12+,16-10+,17-14+
AuxInfo	1/0/N:17,18,16,19,20,21,22,23,6,8,7,5,4,9,13,10,11,1,2,12,3,14,15,25,24,26/E:(4,5)(6,7)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;w6;s6;;s5w8;s7w9;s9;;s2s13;s3s13;s1;s10;s11;s14;s14;s15;s15;;d3;d12;s12s23;s4;s5;s6;s7;s8;s9;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:.8675,-.4975,0;;1.735,0,0;-.8653,-.5013,0;-1.732,-.0025,0;-3.4612,-2.005,0;-3.4597,-3.005,0;-2.5959,-1.5038,0;-4.3236,-4.5063,0;-2.5973,-.5038,0;-4.325,-3.5063,0;-3.4568,-5.005,0;.8675,1.5129,0;0,1.0052,0;1.735,1.0052,0;.8675,-2.2475,0;-3.4641,-.005,0;-5.1918,-3.0075,0;-.9845,.8296,0;-.605,2.6473,0;2.34,2.6473,0;3.4578,.6979,0;-2.5886,-6.5038,0;2.6003,-.5013,0;-2.5915,-4.5038,0;-3.4554,-6.005,0;-.8646,-1.0013,0;-1.7328,.4975,0;-3.8946,-1.7557,0;-3.0264,-3.2544,0;-2.1625,-1.7531,0;-4.7562,-4.7569,0;.5454,1.8953,0;1.1896,1.8953,0;1.3675,-2.2475,0;.3675,-2.2475,0;.8675,-2.7475,0;-3.2147,.4283,0;-3.7135,-.4384,0;-3.8975,.2443,0;-5.4412,-3.4409,0;-4.9424,-2.5742,0;-5.6252,-2.7582,0;-1.0723,1.3218,0;-.8967,.3374,0;-1.4767,.7418,0;-.1358,2.8202,0;-1.0742,2.4744,0;-.7779,3.1165,0;1.8708,2.8202,0;2.8092,2.4744,0;2.5129,3.1165,0;3.5456,1.1902,0;3.95,.6101,0;3.37,.2057,0;-2.3393,-6.0704,0;-2.838,-6.9371,0;-2.1553,-6.7531,0;
Duplicates	CHEMBL105446
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105446.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105446.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105446.sdf