CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105184 (5382)

Formula C₂₀H₁₈O₁₀

MW 418.36

InChIKey JMZOMFYRADAWOG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 2.4014

PSA 107.98

MR 99.547

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.62964

PM7_Total_Energy_ev -5649.37613

PM7_Electronic_Energy_ev -46890.93279

PM7_Dipole_Debye 2.33505

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -0.496

PM7_COSMO_Area_square_ang 380.65

PM7_COSMO_Volue_cubic_ang 449.36

PM7_Electron_Affinity_ev 0.496

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -4.61

PM7_Electronigativity_ev 4.61

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 2.5828998541565387

OPENEYE_Name methyl 7-methoxy-4-(7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylate

SMILES c1c(c(c2c(c1OC)OCO2)c3c(cc(c4c3OCO4)OC)C(=O)OC)C(=O)OC

Canonical_SMILES COC(=O)c1cc(OC)c2c(c1c1c(cc(c3c1OCO3)OC)C(=O)OC)OCO2

InChI 1/C20H18O10/c1-23-11-5-9(19(21)25-3)13(17-15(11)27-7-29-17)14-10(20(22)26-4)6-12(24-2)16-18(14)30-8-28-16/h5-6H,7-8H2,1-4H3

InChI_3D 1S/C20H18O10/c1-23-11-5-9(19(21)25-3)13(17-15(11)27-7-29-17)14-10(20(22)26-4)6-12(24-2)16-18(14)30-8-28-16/h5-6H,7-8H2,1-4H3

AuxInfo 1/0/N:17,18,19,20,1,2,15,16,5,6,11,12,3,4,9,10,7,8,13,14,21,22,27,28,29,30,25,26,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/rA:48nCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;s3;d1s3;d2s4;d3;d4;s7;s8;s1d9;s2d10;s5;s6;;;;;;;d13;d14;s7s15;s8s16;s9s15;s10s16;s11s17;s12s18;s13s19;s14s20;s1;s2;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;-.0027,-4.7564,0;.868,-1.5037,0;.867,-3.2537,0;0,-1.0058,0;-.0015,-3.7506,0;1.736,-1.0071,0;1.7345,-3.7513,0;1.736,0,0;1.7333,-4.7584,0;.868,.5079,0;.8647,-5.2653,0;-1.5143,-1.8829,0;-.8663,-3.2484,0;3.2858,-.5036,0;3.2837,-4.2565,0;1.734,2.0079,0;1.7291,-6.7663,0;-2.3824,-.3841,0;-2.5984,-3.244,0;-1.5129,-2.8829,0;-.8638,-2.2484,0;2.6938,-1.3184,0;2.6926,-3.4411,0;2.6938,.311,0;2.6908,-5.0705,0;.868,1.5079,0;.8636,-6.2653,0;-2.381,-1.3841,0;-1.7336,-3.7462,0;-.4337,.2487,0;-.4367,-5.0047,0;3.6573,-.169,0;3.6574,-.8382,0;3.6549,-4.5915,0;3.6556,-3.9224,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;1.9796,-6.3335,0;1.4786,-7.199,0;2.1618,-7.0168,0;-2.8824,-.3848,0;-1.8824,-.3834,0;-2.3831,.1159,0;-2.8494,-3.6764,0;-2.3473,-2.8117,0;-3.0307,-2.993,0;

Duplicates CHEMBL105184

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105184.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105184.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105184.sdf

Formula	C₂₀H₁₈O₁₀
MW	418.36
InChIKey	JMZOMFYRADAWOG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	2.4014
PSA	107.98
MR	99.547
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.62964
PM7_Total_Energy_ev	-5649.37613
PM7_Electronic_Energy_ev	-46890.93279
PM7_Dipole_Debye	2.33505
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-0.496
PM7_COSMO_Area_square_ang	380.65
PM7_COSMO_Volue_cubic_ang	449.36
PM7_Electron_Affinity_ev	0.496
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-4.61
PM7_Electronigativity_ev	4.61
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	2.5828998541565387
OPENEYE_Name	methyl 7-methoxy-4-(7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylate
SMILES	c1c(c(c2c(c1OC)OCO2)c3c(cc(c4c3OCO4)OC)C(=O)OC)C(=O)OC
Canonical_SMILES	COC(=O)c1cc(OC)c2c(c1c1c(cc(c3c1OCO3)OC)C(=O)OC)OCO2
InChI	1/C20H18O10/c1-23-11-5-9(19(21)25-3)13(17-15(11)27-7-29-17)14-10(20(22)26-4)6-12(24-2)16-18(14)30-8-28-16/h5-6H,7-8H2,1-4H3
InChI_3D	1S/C20H18O10/c1-23-11-5-9(19(21)25-3)13(17-15(11)27-7-29-17)14-10(20(22)26-4)6-12(24-2)16-18(14)30-8-28-16/h5-6H,7-8H2,1-4H3
AuxInfo	1/0/N:17,18,19,20,1,2,15,16,5,6,11,12,3,4,9,10,7,8,13,14,21,22,27,28,29,30,25,26,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/rA:48nCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;s3;d1s3;d2s4;d3;d4;s7;s8;s1d9;s2d10;s5;s6;;;;;;;d13;d14;s7s15;s8s16;s9s15;s10s16;s11s17;s12s18;s13s19;s14s20;s1;s2;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;-.0027,-4.7564,0;.868,-1.5037,0;.867,-3.2537,0;0,-1.0058,0;-.0015,-3.7506,0;1.736,-1.0071,0;1.7345,-3.7513,0;1.736,0,0;1.7333,-4.7584,0;.868,.5079,0;.8647,-5.2653,0;-1.5143,-1.8829,0;-.8663,-3.2484,0;3.2858,-.5036,0;3.2837,-4.2565,0;1.734,2.0079,0;1.7291,-6.7663,0;-2.3824,-.3841,0;-2.5984,-3.244,0;-1.5129,-2.8829,0;-.8638,-2.2484,0;2.6938,-1.3184,0;2.6926,-3.4411,0;2.6938,.311,0;2.6908,-5.0705,0;.868,1.5079,0;.8636,-6.2653,0;-2.381,-1.3841,0;-1.7336,-3.7462,0;-.4337,.2487,0;-.4367,-5.0047,0;3.6573,-.169,0;3.6574,-.8382,0;3.6549,-4.5915,0;3.6556,-3.9224,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;1.9796,-6.3335,0;1.4786,-7.199,0;2.1618,-7.0168,0;-2.8824,-.3848,0;-1.8824,-.3834,0;-2.3831,.1159,0;-2.8494,-3.6764,0;-2.3473,-2.8117,0;-3.0307,-2.993,0;
Duplicates	CHEMBL105184
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105184.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105184.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105184.sdf