CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194917 (2537571)

Formula C₂₁H₂₆O₆

MW 374.43

InChIKey JSEWZMAQGALPKX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 3

PSA 71.06

MR 99.601

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.50036

PM7_Total_Energy_ev -4699.44592

PM7_Electronic_Energy_ev -40506.18508

PM7_Dipole_Debye 2.59213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.637

PM7_LUMO_Energy_ev -0.208

PM7_COSMO_Area_square_ang 369.63

PM7_COSMO_Volue_cubic_ang 456.99

PM7_Electron_Affinity_ev 0.208

PM7_Ionization_Energy_ev 9.637

PM7_Energy_Gap_ev 9.429

PM7_Global_Hardness_ev 4.7145

PM7_Global_Softness_ev 0.21211157068618094

PM7_Chemical_Potential_ev -4.9225

PM7_Electronigativity_ev 4.9225

PM7_Back_Donation_Energy_ev -1.178625

PM7_Electrophilicity_ev 2.5698383974970835

OPENEYE_Name [(1~{R},2~{S},6~{R},7~{S},11~{S})-11-methoxy-13-methyl-5,9-dimethylene-4-oxo-3,14-dioxatricyclo[9.2.1.0^{2,6}]tetradec-12-en-7-yl] (~{E})-2-methylbut-2-enoate

SMILES C1=C(C2C3C(C(=C)C(=O)O3)C(CC(=C)CC1(O2)OC)OC(=O)C(=CC)C)C

Canonical_SMILES C/C=C(/C(=O)O[C@H]1CC(=C)C[C@@]2(O[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C2)C)OC)C

InChI 1/C21H26O6/c1-7-12(3)19(22)25-15-8-11(2)9-21(24-6)10-13(4)17(27-21)18-16(15)14(5)20(23)26-18/h7,10,15-18H,2,5,8-9H2,1,3-4,6H3

InChI_3D 1S/C21H26O6/c1-7-12(3)19(22)25-15-8-11(2)9-21(24-6)10-13(4)17(27-21)18-16(15)14(5)20(23)26-18/h7,10,15-18H,2,5,8-9H2,1,3-4,6H3/b12-7+/t15-,16+,17+,18-,21-/m0/s1

AuxInfo 1/0/N:19,7,20,18,6,21,8,11,12,1,5,9,2,3,16,14,13,15,10,4,17,23,22,27,26,24,25/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d3;d5;;w8;s9;s5;s5;s2;s3;s13s14;s11s14;s1s12;s2;s8;s9;;d4;d10;s4s15;s13s17;s10s16;s17s21;s1;s6;s6;s7;s7;s8;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;-.809,.5878,0;-.309,4.0287,0;-1.309,4.0287,0;2.118,1.5388,0;.2788,4.8378,0;3.118,1.5388,0;3.0074,5.3071,0;2.3383,4.564,0;1.3601,4.7719,0;1.809,2.4899,0;1.809,.5878,0;-1.118,1.5388,0;0,3.0777,0;-.809,2.4899,0;1,3.0777,0;1,0,0;-1.618,0,0;3.9855,5.0992,0;2.6473,3.6129,0;.382,-1.9021,0;-1.8968,4.8378,0;1.0511,5.7229,0;-1.618,3.0777,0;1.809,-.5878,0;.691,4.0287,0;.691,-.9511,0;-.1545,-.4755,0;.0754,5.2945,0;.776,4.7855,0;3.368,1.9719,0;3.368,1.1058,0;2.8529,5.7826,0;1.9635,2.9654,0;2.309,2.4899,0;2.309,.5878,0;1.9635,.1123,0;-1.5225,1.8327,0;.1545,2.6022,0;-.809,2.9899,0;1.4045,3.3716,0;-1.9119,.4045,0;-1.3241,-.4045,0;-2.0225,-.2939,0;4.0895,5.5883,0;3.8816,4.6101,0;4.4746,4.9952,0;3.1228,3.7674,0;2.1718,3.4584,0;2.8018,3.1374,0;.8575,-2.0566,0;-.0936,-1.7476,0;.2275,-2.3776,0;

Duplicates CHEMBL5194917

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194917.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194917.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194917.sdf

Formula	C₂₁H₂₆O₆
MW	374.43
InChIKey	JSEWZMAQGALPKX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	3
PSA	71.06
MR	99.601
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.50036
PM7_Total_Energy_ev	-4699.44592
PM7_Electronic_Energy_ev	-40506.18508
PM7_Dipole_Debye	2.59213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.637
PM7_LUMO_Energy_ev	-0.208
PM7_COSMO_Area_square_ang	369.63
PM7_COSMO_Volue_cubic_ang	456.99
PM7_Electron_Affinity_ev	0.208
PM7_Ionization_Energy_ev	9.637
PM7_Energy_Gap_ev	9.429
PM7_Global_Hardness_ev	4.7145
PM7_Global_Softness_ev	0.21211157068618094
PM7_Chemical_Potential_ev	-4.9225
PM7_Electronigativity_ev	4.9225
PM7_Back_Donation_Energy_ev	-1.178625
PM7_Electrophilicity_ev	2.5698383974970835
OPENEYE_Name	[(1~{R},2~{S},6~{R},7~{S},11~{S})-11-methoxy-13-methyl-5,9-dimethylene-4-oxo-3,14-dioxatricyclo[9.2.1.0^{2,6}]tetradec-12-en-7-yl] (~{E})-2-methylbut-2-enoate
SMILES	C1=C(C2C3C(C(=C)C(=O)O3)C(CC(=C)CC1(O2)OC)OC(=O)C(=CC)C)C
Canonical_SMILES	C/C=C(/C(=O)O[C@H]1CC(=C)C[C@@]2(O[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C2)C)OC)C
InChI	1/C21H26O6/c1-7-12(3)19(22)25-15-8-11(2)9-21(24-6)10-13(4)17(27-21)18-16(15)14(5)20(23)26-18/h7,10,15-18H,2,5,8-9H2,1,3-4,6H3
InChI_3D	1S/C21H26O6/c1-7-12(3)19(22)25-15-8-11(2)9-21(24-6)10-13(4)17(27-21)18-16(15)14(5)20(23)26-18/h7,10,15-18H,2,5,8-9H2,1,3-4,6H3/b12-7+/t15-,16+,17+,18-,21-/m0/s1
AuxInfo	1/0/N:19,7,20,18,6,21,8,11,12,1,5,9,2,3,16,14,13,15,10,4,17,23,22,27,26,24,25/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d3;d5;;w8;s9;s5;s5;s2;s3;s13s14;s11s14;s1s12;s2;s8;s9;;d4;d10;s4s15;s13s17;s10s16;s17s21;s1;s6;s6;s7;s7;s8;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;-.809,.5878,0;-.309,4.0287,0;-1.309,4.0287,0;2.118,1.5388,0;.2788,4.8378,0;3.118,1.5388,0;3.0074,5.3071,0;2.3383,4.564,0;1.3601,4.7719,0;1.809,2.4899,0;1.809,.5878,0;-1.118,1.5388,0;0,3.0777,0;-.809,2.4899,0;1,3.0777,0;1,0,0;-1.618,0,0;3.9855,5.0992,0;2.6473,3.6129,0;.382,-1.9021,0;-1.8968,4.8378,0;1.0511,5.7229,0;-1.618,3.0777,0;1.809,-.5878,0;.691,4.0287,0;.691,-.9511,0;-.1545,-.4755,0;.0754,5.2945,0;.776,4.7855,0;3.368,1.9719,0;3.368,1.1058,0;2.8529,5.7826,0;1.9635,2.9654,0;2.309,2.4899,0;2.309,.5878,0;1.9635,.1123,0;-1.5225,1.8327,0;.1545,2.6022,0;-.809,2.9899,0;1.4045,3.3716,0;-1.9119,.4045,0;-1.3241,-.4045,0;-2.0225,-.2939,0;4.0895,5.5883,0;3.8816,4.6101,0;4.4746,4.9952,0;3.1228,3.7674,0;2.1718,3.4584,0;2.8018,3.1374,0;.8575,-2.0566,0;-.0936,-1.7476,0;.2275,-2.3776,0;
Duplicates	CHEMBL5194917
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194917.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194917.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194917.sdf