CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110937 (11841)

Formula C₂₀H₂₀O₅

MW 340.38

InChIKey ZESHRVUYCRWWFA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.648

PSA 50.06

MR 95.548

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.74791

PM7_Total_Energy_ev -4200.2914

PM7_Electronic_Energy_ev -30911.54477

PM7_Dipole_Debye 0.34327

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -7.994

PM7_LUMO_Energy_ev -0.566

PM7_COSMO_Area_square_ang 370.88

PM7_COSMO_Volue_cubic_ang 408.33

PM7_Electron_Affinity_ev 0.566

PM7_Ionization_Energy_ev 7.994

PM7_Energy_Gap_ev 7.428

PM7_Global_Hardness_ev 3.714

PM7_Global_Softness_ev 0.2692514808831449

PM7_Chemical_Potential_ev -4.28

PM7_Electronigativity_ev 4.28

PM7_Back_Donation_Energy_ev -0.9285

PM7_Electrophilicity_ev 2.4661281637049

OPENEYE_Name 2,5-bis(3,4-dimethoxyphenyl)furan

SMILES c1cc(c(cc1c2ccc(o2)c3ccc(c(c3)OC)OC)OC)OC

Canonical_SMILES COc1cc(ccc1OC)c1ccc(o1)c1ccc(c(c1)OC)OC

InChI 1/C20H20O5/c1-21-17-7-5-13(11-19(17)23-3)15-9-10-16(25-15)14-6-8-18(22-2)20(12-14)24-4/h5-12H,1-4H3

InChI_3D 1S/C20H20O5/c1-21-17-7-5-13(11-19(17)23-3)15-9-10-16(25-15)14-6-8-18(22-2)20(12-14)24-4/h5-12H,1-4H3

AuxInfo 1/0/N:17,18,19,20,1,2,3,4,5,6,7,8,9,10,15,16,11,12,13,14,22,23,24,25,21/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)/rA:45nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s5;;;s1d7;s2d8;s3;s4;s7d11;s8d12;d5s9;d6s10;;;;;s15s16;s11s17;s12s18;s13s19;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-2.0015,.592,0;3.1891,2.4678,0;-2.9541,.8965,0;4.1393,2.7797,0;;1.0015,0,0;-1.4685,2.2433,0;3.7254,.8177,0;-1.2577,1.2604,0;2.9784,1.4902,0;-3.1649,1.8794,0;4.8863,2.1071,0;-2.4232,2.5577,0;4.6832,1.1227,0;-.3065,.9518,0;1.3133,.9518,0;-4.8574,1.5111,0;6.0414,3.3977,0;-3.5846,3.8427,0;6.3774,.7627,0;.5008,1.5426,0;-4.1175,2.1838,0;5.8365,2.419,0;-2.6329,3.5355,0;5.4264,.4536,0;-1.8967,.1032,0;2.8175,2.8024,0;-3.3246,.5607,0;4.2425,3.2689,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.0966,2.5774,0;3.6201,.3289,0;-4.521,1.1412,0;-5.1937,1.8811,0;-5.2273,1.1748,0;5.552,3.5002,0;6.5308,3.2952,0;6.1439,3.8871,0;-3.7382,3.3669,0;-3.4309,4.3186,0;-4.0604,3.9964,0;6.2229,1.2382,0;6.5319,.2871,0;6.8529,.9172,0;

Duplicates CHEMBL110937

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110937.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110937.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110937.sdf

Formula	C₂₀H₂₀O₅
MW	340.38
InChIKey	ZESHRVUYCRWWFA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.648
PSA	50.06
MR	95.548
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.74791
PM7_Total_Energy_ev	-4200.2914
PM7_Electronic_Energy_ev	-30911.54477
PM7_Dipole_Debye	0.34327
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-7.994
PM7_LUMO_Energy_ev	-0.566
PM7_COSMO_Area_square_ang	370.88
PM7_COSMO_Volue_cubic_ang	408.33
PM7_Electron_Affinity_ev	0.566
PM7_Ionization_Energy_ev	7.994
PM7_Energy_Gap_ev	7.428
PM7_Global_Hardness_ev	3.714
PM7_Global_Softness_ev	0.2692514808831449
PM7_Chemical_Potential_ev	-4.28
PM7_Electronigativity_ev	4.28
PM7_Back_Donation_Energy_ev	-0.9285
PM7_Electrophilicity_ev	2.4661281637049
OPENEYE_Name	2,5-bis(3,4-dimethoxyphenyl)furan
SMILES	c1cc(c(cc1c2ccc(o2)c3ccc(c(c3)OC)OC)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)c1ccc(o1)c1ccc(c(c1)OC)OC
InChI	1/C20H20O5/c1-21-17-7-5-13(11-19(17)23-3)15-9-10-16(25-15)14-6-8-18(22-2)20(12-14)24-4/h5-12H,1-4H3
InChI_3D	1S/C20H20O5/c1-21-17-7-5-13(11-19(17)23-3)15-9-10-16(25-15)14-6-8-18(22-2)20(12-14)24-4/h5-12H,1-4H3
AuxInfo	1/0/N:17,18,19,20,1,2,3,4,5,6,7,8,9,10,15,16,11,12,13,14,22,23,24,25,21/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)/rA:45nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s5;;;s1d7;s2d8;s3;s4;s7d11;s8d12;d5s9;d6s10;;;;;s15s16;s11s17;s12s18;s13s19;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-2.0015,.592,0;3.1891,2.4678,0;-2.9541,.8965,0;4.1393,2.7797,0;;1.0015,0,0;-1.4685,2.2433,0;3.7254,.8177,0;-1.2577,1.2604,0;2.9784,1.4902,0;-3.1649,1.8794,0;4.8863,2.1071,0;-2.4232,2.5577,0;4.6832,1.1227,0;-.3065,.9518,0;1.3133,.9518,0;-4.8574,1.5111,0;6.0414,3.3977,0;-3.5846,3.8427,0;6.3774,.7627,0;.5008,1.5426,0;-4.1175,2.1838,0;5.8365,2.419,0;-2.6329,3.5355,0;5.4264,.4536,0;-1.8967,.1032,0;2.8175,2.8024,0;-3.3246,.5607,0;4.2425,3.2689,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.0966,2.5774,0;3.6201,.3289,0;-4.521,1.1412,0;-5.1937,1.8811,0;-5.2273,1.1748,0;5.552,3.5002,0;6.5308,3.2952,0;6.1439,3.8871,0;-3.7382,3.3669,0;-3.4309,4.3186,0;-4.0604,3.9964,0;6.2229,1.2382,0;6.5319,.2871,0;6.8529,.9172,0;
Duplicates	CHEMBL110937
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110937.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110937.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110937.sdf