CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109899 (10675)

Formula C₂₂H₂₂O₆

MW 382.41

InChIKey WZPVMPDLQDZGQB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 4.8506

PSA 67.13

MR 105.743

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.9981

PM7_Total_Energy_ev -4768.42007

PM7_Electronic_Energy_ev -37110.55694

PM7_Dipole_Debye 3.88235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.423

PM7_LUMO_Energy_ev -0.638

PM7_COSMO_Area_square_ang 408.25

PM7_COSMO_Volue_cubic_ang 451.71

PM7_Electron_Affinity_ev 0.638

PM7_Ionization_Energy_ev 8.423

PM7_Energy_Gap_ev 7.785

PM7_Global_Hardness_ev 3.8925

PM7_Global_Softness_ev 0.25690430314707774

PM7_Chemical_Potential_ev -4.5305

PM7_Electronigativity_ev 4.5305

PM7_Back_Donation_Energy_ev -0.973125

PM7_Electrophilicity_ev 2.6365356775850994

OPENEYE_Name 1-[2,5-bis(3,4-dimethoxyphenyl)-3-furyl]ethanone

SMILES c1cc(c(cc1c2cc(c(o2)c3ccc(c(c3)OC)OC)C(=O)C)OC)OC

Canonical_SMILES COc1cc(ccc1OC)c1cc(c(o1)c1ccc(c(c1)OC)OC)C(=O)C

InChI 1/C22H22O6/c1-13(23)16-12-19(14-6-8-17(24-2)20(10-14)26-4)28-22(16)15-7-9-18(25-3)21(11-15)27-5/h6-12H,1-5H3

InChI_3D 1S/C22H22O6/c1-13(23)16-12-19(14-6-8-17(24-2)20(10-14)26-4)28-22(16)15-7-9-18(25-3)21(11-15)27-5/h6-12H,1-5H3

AuxInfo 1/0/N:18,19,20,21,22,1,2,3,4,5,6,7,17,8,9,10,11,12,15,13,14,16,23,25,26,27,28,24/rA:50nCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s7;s3;s4;s5d11;s6d12;d7s8;s9d10;s10;s17;;;;;d17;s15s16;s11s19;s12s20;s13s21;s14s22;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:-2.0015,.592,0;3.1891,2.4678,0;-2.9541,.8965,0;4.1393,2.7797,0;-1.4685,2.2433,0;3.7254,.8177,0;;-1.2577,1.2604,0;2.9784,1.4902,0;1.0015,0,0;-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;1.5883,-.8097,0;1.1805,-1.7228,0;-4.8574,1.5111,0;6.0414,3.3977,0;-3.5846,3.8427,0;6.3774,.7627,0;2.583,-.7064,0;.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;-1.0966,2.5774,0;3.6201,.3289,0;-.2944,-.4041,0;.7239,-1.5189,0;1.637,-1.9267,0;.9766,-2.1793,0;-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 CHEMBL109899

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109899.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109899.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109899.sdf

Formula	C₂₂H₂₂O₆
MW	382.41
InChIKey	WZPVMPDLQDZGQB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	4.8506
PSA	67.13
MR	105.743
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.9981
PM7_Total_Energy_ev	-4768.42007
PM7_Electronic_Energy_ev	-37110.55694
PM7_Dipole_Debye	3.88235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.423
PM7_LUMO_Energy_ev	-0.638
PM7_COSMO_Area_square_ang	408.25
PM7_COSMO_Volue_cubic_ang	451.71
PM7_Electron_Affinity_ev	0.638
PM7_Ionization_Energy_ev	8.423
PM7_Energy_Gap_ev	7.785
PM7_Global_Hardness_ev	3.8925
PM7_Global_Softness_ev	0.25690430314707774
PM7_Chemical_Potential_ev	-4.5305
PM7_Electronigativity_ev	4.5305
PM7_Back_Donation_Energy_ev	-0.973125
PM7_Electrophilicity_ev	2.6365356775850994
OPENEYE_Name	1-[2,5-bis(3,4-dimethoxyphenyl)-3-furyl]ethanone
SMILES	c1cc(c(cc1c2cc(c(o2)c3ccc(c(c3)OC)OC)C(=O)C)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)c1cc(c(o1)c1ccc(c(c1)OC)OC)C(=O)C
InChI	1/C22H22O6/c1-13(23)16-12-19(14-6-8-17(24-2)20(10-14)26-4)28-22(16)15-7-9-18(25-3)21(11-15)27-5/h6-12H,1-5H3
InChI_3D	1S/C22H22O6/c1-13(23)16-12-19(14-6-8-17(24-2)20(10-14)26-4)28-22(16)15-7-9-18(25-3)21(11-15)27-5/h6-12H,1-5H3
AuxInfo	1/0/N:18,19,20,21,22,1,2,3,4,5,6,7,17,8,9,10,11,12,15,13,14,16,23,25,26,27,28,24/rA:50nCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s7;s3;s4;s5d11;s6d12;d7s8;s9d10;s10;s17;;;;;d17;s15s16;s11s19;s12s20;s13s21;s14s22;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:-2.0015,.592,0;3.1891,2.4678,0;-2.9541,.8965,0;4.1393,2.7797,0;-1.4685,2.2433,0;3.7254,.8177,0;;-1.2577,1.2604,0;2.9784,1.4902,0;1.0015,0,0;-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;1.5883,-.8097,0;1.1805,-1.7228,0;-4.8574,1.5111,0;6.0414,3.3977,0;-3.5846,3.8427,0;6.3774,.7627,0;2.583,-.7064,0;.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;-1.0966,2.5774,0;3.6201,.3289,0;-.2944,-.4041,0;.7239,-1.5189,0;1.637,-1.9267,0;.9766,-2.1793,0;-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	CHEMBL109899
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109899.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109899.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109899.sdf