CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194362 (2536976)

Formula C₂₀H₂₄O₆

MW 360.41

InChIKey RLLOWXPMZNYTSK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

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 1.82

logP 2.6099

PSA 71.06

MR 94.794

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.88264

PM7_Total_Energy_ev -4549.29376

PM7_Electronic_Energy_ev -38386.62364

PM7_Dipole_Debye 2.32756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.68

PM7_LUMO_Energy_ev -0.254

PM7_COSMO_Area_square_ang 351.93

PM7_COSMO_Volue_cubic_ang 438.07

PM7_Electron_Affinity_ev 0.254

PM7_Ionization_Energy_ev 9.68

PM7_Energy_Gap_ev 9.426

PM7_Global_Hardness_ev 4.713

PM7_Global_Softness_ev 0.21217907914279652

PM7_Chemical_Potential_ev -4.967

PM7_Electronigativity_ev 4.967

PM7_Back_Donation_Energy_ev -1.17825

PM7_Electrophilicity_ev 2.617344472734988

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] 2-methylprop-2-enoate

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

Canonical_SMILES CO[C@]12CC(=C)C[C@@H]([C@@H]3[C@@H]([C@H](O2)C(=C1)C)OC(=O)C3=C)OC(=O)C(=C)C

InChI 1/C20H24O6/c1-10(2)18(21)24-14-7-11(3)8-20(23-6)9-12(4)16(26-20)17-15(14)13(5)19(22)25-17/h9,14-17H,1,3,5,7-8H2,2,4,6H3

InChI_3D 1S/C20H24O6/c1-10(2)18(21)24-14-7-11(3)8-20(23-6)9-12(4)16(26-20)17-15(14)13(5)19(22)25-17/h9,14-17H,1,3,5,7-8H2,2,4,6H3/t14-,15+,16+,17-,20-/m0/s1

AuxInfo 1/0/N:8,19,7,18,6,20,11,12,1,9,5,2,3,16,14,13,15,10,4,17,22,21,26,25,23,24/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d3;d5;;d8;s9;s5;s5;s2;s3;s13s14;s11s14;s1s12;s2;s9;;d4;d10;s4s15;s13s17;s10s16;s17s20;s1;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;-.809,.5878,0;-.309,4.0287,0;-1.309,4.0287,0;2.118,1.5388,0;.2788,4.8378,0;3.868,1.5388,0;5.0519,3.8806,0;4.1383,4.2874,0;3.3293,3.6996,0;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;4.0338,5.2819,0;.382,-1.9021,0;-1.8968,4.8378,0;3.4339,2.705,0;-1.618,3.0777,0;1.809,-.5878,0;2.4158,4.1063,0;.691,-.9511,0;-.1545,-.4755,0;.0754,5.2945,0;.776,4.7855,0;4.118,1.9719,0;4.118,1.1058,0;5.4564,4.1745,0;5.1042,3.3834,0;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;.8455,3.5532,0;-1.9119,.4045,0;-1.3241,-.4045,0;-2.0225,-.2939,0;3.5366,5.2296,0;4.5311,5.3341,0;3.9816,5.7791,0;.8575,-2.0566,0;-.0936,-1.7476,0;.2275,-2.3776,0;

Duplicates CHEMBL5194362

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194362.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194362.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194362.sdf

Formula	C₂₀H₂₄O₆
MW	360.41
InChIKey	RLLOWXPMZNYTSK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
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	1.82
logP	2.6099
PSA	71.06
MR	94.794
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.88264
PM7_Total_Energy_ev	-4549.29376
PM7_Electronic_Energy_ev	-38386.62364
PM7_Dipole_Debye	2.32756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.68
PM7_LUMO_Energy_ev	-0.254
PM7_COSMO_Area_square_ang	351.93
PM7_COSMO_Volue_cubic_ang	438.07
PM7_Electron_Affinity_ev	0.254
PM7_Ionization_Energy_ev	9.68
PM7_Energy_Gap_ev	9.426
PM7_Global_Hardness_ev	4.713
PM7_Global_Softness_ev	0.21217907914279652
PM7_Chemical_Potential_ev	-4.967
PM7_Electronigativity_ev	4.967
PM7_Back_Donation_Energy_ev	-1.17825
PM7_Electrophilicity_ev	2.617344472734988
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] 2-methylprop-2-enoate
SMILES	C1=C(C2C3C(C(=C)C(=O)O3)C(CC(=C)CC1(O2)OC)OC(=O)C(=C)C)C
Canonical_SMILES	CO[C@]12CC(=C)C[C@@H]([C@@H]3[C@@H]([C@H](O2)C(=C1)C)OC(=O)C3=C)OC(=O)C(=C)C
InChI	1/C20H24O6/c1-10(2)18(21)24-14-7-11(3)8-20(23-6)9-12(4)16(26-20)17-15(14)13(5)19(22)25-17/h9,14-17H,1,3,5,7-8H2,2,4,6H3
InChI_3D	1S/C20H24O6/c1-10(2)18(21)24-14-7-11(3)8-20(23-6)9-12(4)16(26-20)17-15(14)13(5)19(22)25-17/h9,14-17H,1,3,5,7-8H2,2,4,6H3/t14-,15+,16+,17-,20-/m0/s1
AuxInfo	1/0/N:8,19,7,18,6,20,11,12,1,9,5,2,3,16,14,13,15,10,4,17,22,21,26,25,23,24/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d3;d5;;d8;s9;s5;s5;s2;s3;s13s14;s11s14;s1s12;s2;s9;;d4;d10;s4s15;s13s17;s10s16;s17s20;s1;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;-.809,.5878,0;-.309,4.0287,0;-1.309,4.0287,0;2.118,1.5388,0;.2788,4.8378,0;3.868,1.5388,0;5.0519,3.8806,0;4.1383,4.2874,0;3.3293,3.6996,0;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;4.0338,5.2819,0;.382,-1.9021,0;-1.8968,4.8378,0;3.4339,2.705,0;-1.618,3.0777,0;1.809,-.5878,0;2.4158,4.1063,0;.691,-.9511,0;-.1545,-.4755,0;.0754,5.2945,0;.776,4.7855,0;4.118,1.9719,0;4.118,1.1058,0;5.4564,4.1745,0;5.1042,3.3834,0;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;.8455,3.5532,0;-1.9119,.4045,0;-1.3241,-.4045,0;-2.0225,-.2939,0;3.5366,5.2296,0;4.5311,5.3341,0;3.9816,5.7791,0;.8575,-2.0566,0;-.0936,-1.7476,0;.2275,-2.3776,0;
Duplicates	CHEMBL5194362
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194362.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194362.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194362.sdf