CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105336_s0 (5531)

Formula C₂₄H₃₂O₃

MW 368.51

InChIKey XFACFRVOJYDYNB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

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 5.23

logP 5.6722

PSA 43.37

MR 113.749

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.72271

PM7_Total_Energy_ev -4264.70981

PM7_Electronic_Energy_ev -34231.17894

PM7_Dipole_Debye 3.70392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev -1.109

PM7_COSMO_Area_square_ang 444.7

PM7_COSMO_Volue_cubic_ang 503.97

PM7_Electron_Affinity_ev 1.109

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 7.733

PM7_Global_Hardness_ev 3.8665

PM7_Global_Softness_ev 0.258631837579206

PM7_Chemical_Potential_ev -4.9755

PM7_Electronigativity_ev 4.9755

PM7_Back_Donation_Energy_ev -0.966625

PM7_Electrophilicity_ev 3.201293191516876

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

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

Canonical_SMILES C=CC[C@H]1CC(C)(C)C(=C(C1=O)C)/C=C/C(=C/C=C/C(=C/C(=O)OC)/C)/C

InChI 1/C24H32O3/c1-8-10-20-16-24(5,6)21(19(4)23(20)26)14-13-17(2)11-9-12-18(3)15-22(25)27-7/h8-9,11-15,20H,1,10,16H2,2-7H3

InChI_3D 1S/C24H32O3/c1-8-10-20-16-24(5,6)21(19(4)23(20)26)14-13-17(2)11-9-12-18(3)15-22(25)27-7/h8-9,11-15,20H,1,10,16H2,2-7H3/b12-9+,14-13+,17-11+,18-15+/t20-/m0/s1

AuxInfo 1/0/N:4,19,20,18,21,22,23,11,7,24,9,8,6,5,10,15,12,13,1,16,2,14,3,17,26,25,27/E:(5,6)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;w5;;w7;s7;;d4;s6w9;s8w10;s10;;s3s15;s2s15;s1;s12;s13;s17;s17;;s11s16;d3;d14;s14s23;s4;s4;s5;s6;s7;s8;s9;s10;s11;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:-.8675,-.4975,0;-1.735,0,0;;3.0474,-.418,0;-3.2493,-.8772,0;-3.2478,-1.8772,0;-5.8452,-2.381,0;-5.8437,-3.381,0;-4.9799,-1.8797,0;-6.7076,-4.8822,0;2.7073,.5223,0;-4.1131,-2.3785,0;-6.709,-3.8822,0;-5.8408,-5.381,0;-.8675,1.5129,0;0,1.0052,0;-1.735,1.0052,0;-.8675,-1.4975,0;-4.1117,-3.3785,0;-7.5758,-3.3835,0;-2.7195,.8296,0;-2.34,2.6473,0;-6.7047,-6.8822,0;1.7228,.6979,0;.8653,-.5013,0;-4.9755,-4.8797,0;-5.8394,-6.381,0;3.5397,-.5058,0;2.7253,-.8004,0;-3.6826,-.6278,0;-2.8144,-2.1266,0;-6.2785,-2.1316,0;-5.4103,-3.6303,0;-4.9806,-1.3797,0;-7.1402,-5.1328,0;3.0294,.9047,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1729,1.4744,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-3.6117,-3.3777,0;-4.6117,-3.3792,0;-4.1109,-3.8785,0;-7.8251,-3.8169,0;-7.3264,-2.9501,0;-8.0091,-3.1341,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-6.9553,-6.4496,0;-6.454,-7.3149,0;-7.1373,-7.1328,0;1.635,.2057,0;1.8106,1.1902,0;

Duplicates CHEMBL105336_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105336_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105336_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105336_s0.sdf

Formula	C₂₄H₃₂O₃
MW	368.51
InChIKey	XFACFRVOJYDYNB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
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	5.23
logP	5.6722
PSA	43.37
MR	113.749
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.72271
PM7_Total_Energy_ev	-4264.70981
PM7_Electronic_Energy_ev	-34231.17894
PM7_Dipole_Debye	3.70392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	-1.109
PM7_COSMO_Area_square_ang	444.7
PM7_COSMO_Volue_cubic_ang	503.97
PM7_Electron_Affinity_ev	1.109
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	7.733
PM7_Global_Hardness_ev	3.8665
PM7_Global_Softness_ev	0.258631837579206
PM7_Chemical_Potential_ev	-4.9755
PM7_Electronigativity_ev	4.9755
PM7_Back_Donation_Energy_ev	-0.966625
PM7_Electrophilicity_ev	3.201293191516876
OPENEYE_Name	methyl (2~{E},4~{E},6~{E},8~{E})-9-[(4~{S})-4-allyl-2,6,6-trimethyl-3-oxo-cyclohexen-1-yl]-3,7-dimethyl-nona-2,4,6,8-tetraenoate
SMILES	C1(=C(C(CC(C1=O)CC=C)(C)C)C=CC(=CC=CC(=CC(=O)OC)C)C)C
Canonical_SMILES	C=CC[C@H]1CC(C)(C)C(=C(C1=O)C)/C=C/C(=C/C=C/C(=C/C(=O)OC)/C)/C
InChI	1/C24H32O3/c1-8-10-20-16-24(5,6)21(19(4)23(20)26)14-13-17(2)11-9-12-18(3)15-22(25)27-7/h8-9,11-15,20H,1,10,16H2,2-7H3
InChI_3D	1S/C24H32O3/c1-8-10-20-16-24(5,6)21(19(4)23(20)26)14-13-17(2)11-9-12-18(3)15-22(25)27-7/h8-9,11-15,20H,1,10,16H2,2-7H3/b12-9+,14-13+,17-11+,18-15+/t20-/m0/s1
AuxInfo	1/0/N:4,19,20,18,21,22,23,11,7,24,9,8,6,5,10,15,12,13,1,16,2,14,3,17,26,25,27/E:(5,6)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;w5;;w7;s7;;d4;s6w9;s8w10;s10;;s3s15;s2s15;s1;s12;s13;s17;s17;;s11s16;d3;d14;s14s23;s4;s4;s5;s6;s7;s8;s9;s10;s11;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:-.8675,-.4975,0;-1.735,0,0;;3.0474,-.418,0;-3.2493,-.8772,0;-3.2478,-1.8772,0;-5.8452,-2.381,0;-5.8437,-3.381,0;-4.9799,-1.8797,0;-6.7076,-4.8822,0;2.7073,.5223,0;-4.1131,-2.3785,0;-6.709,-3.8822,0;-5.8408,-5.381,0;-.8675,1.5129,0;0,1.0052,0;-1.735,1.0052,0;-.8675,-1.4975,0;-4.1117,-3.3785,0;-7.5758,-3.3835,0;-2.7195,.8296,0;-2.34,2.6473,0;-6.7047,-6.8822,0;1.7228,.6979,0;.8653,-.5013,0;-4.9755,-4.8797,0;-5.8394,-6.381,0;3.5397,-.5058,0;2.7253,-.8004,0;-3.6826,-.6278,0;-2.8144,-2.1266,0;-6.2785,-2.1316,0;-5.4103,-3.6303,0;-4.9806,-1.3797,0;-7.1402,-5.1328,0;3.0294,.9047,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1729,1.4744,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-3.6117,-3.3777,0;-4.6117,-3.3792,0;-4.1109,-3.8785,0;-7.8251,-3.8169,0;-7.3264,-2.9501,0;-8.0091,-3.1341,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-6.9553,-6.4496,0;-6.454,-7.3149,0;-7.1373,-7.1328,0;1.635,.2057,0;1.8106,1.1902,0;
Duplicates	CHEMBL105336_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105336_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105336_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105336_s0.sdf