CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193019 (106483)

Formula C₂₀H₂₀O₅

MW 340.38

InChIKey OIXPKFRMEUTHOG-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 4.6588

PSA 72.06

MR 96.542

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.20157

PM7_Total_Energy_ev -4201.50999

PM7_Electronic_Energy_ev -31025.51163

PM7_Dipole_Debye 1.65626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.173

PM7_LUMO_Energy_ev -0.431

PM7_COSMO_Area_square_ang 363.1

PM7_COSMO_Volue_cubic_ang 401.54

PM7_Electron_Affinity_ev 0.431

PM7_Ionization_Energy_ev 8.173

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -4.302

PM7_Electronigativity_ev 4.302

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 2.3904939292172567

OPENEYE_Name 4-[5-(4-hydroxy-3-methoxy-phenyl)-3,4-dimethyl-2-furyl]-2-methoxy-phenol

SMILES c1cc(c(cc1c2c(c(c(o2)c3ccc(c(c3)OC)O)C)C)OC)O

Canonical_SMILES COc1cc(ccc1O)c1oc(c(c1C)C)c1ccc(c(c1)OC)O

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

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

AuxInfo 1/0/N:17,18,19,20,1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,22,23,24,25,21/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;;;s1d5;s2d6;;s9;s3;s4;s5d11;s6d12;s7d9;s8d10;s9;s10;;;s15s16;s11;s12;s13s19;s14s20;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:-2.0015,.592,0;3.008,.5904,0;-2.9541,.8965,0;3.9608,.8939,0;-1.4685,2.2433,0;2.4766,2.2421,0;-1.2577,1.2604,0;2.2648,1.2595,0;;1.0015,0,0;-3.1649,1.8794,0;4.1726,1.8766,0;-2.4232,2.5577,0;3.4316,2.5556,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-3.5846,3.8427,0;2.9011,4.2044,0;.5008,1.5426,0;-4.1175,2.1838,0;5.1255,2.18,0;-2.6329,3.5355,0;3.6423,3.5332,0;-1.8967,.1032,0;2.9026,.1016,0;-3.3246,.5607,0;4.331,.5578,0;-1.0966,2.5774,0;2.105,2.5766,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-3.7382,3.3669,0;-3.4309,4.3186,0;-4.0604,3.9964,0;2.5654,3.8338,0;3.2367,4.5751,0;2.5304,4.5401,0;-4.4874,1.8475,0;5.4951,1.8433,0;

Duplicates ChEBI193019

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193019.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193019.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193019.sdf

Formula	C₂₀H₂₀O₅
MW	340.38
InChIKey	OIXPKFRMEUTHOG-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	4.6588
PSA	72.06
MR	96.542
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.20157
PM7_Total_Energy_ev	-4201.50999
PM7_Electronic_Energy_ev	-31025.51163
PM7_Dipole_Debye	1.65626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.173
PM7_LUMO_Energy_ev	-0.431
PM7_COSMO_Area_square_ang	363.1
PM7_COSMO_Volue_cubic_ang	401.54
PM7_Electron_Affinity_ev	0.431
PM7_Ionization_Energy_ev	8.173
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-4.302
PM7_Electronigativity_ev	4.302
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	2.3904939292172567
OPENEYE_Name	4-[5-(4-hydroxy-3-methoxy-phenyl)-3,4-dimethyl-2-furyl]-2-methoxy-phenol
SMILES	c1cc(c(cc1c2c(c(c(o2)c3ccc(c(c3)OC)O)C)C)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1oc(c(c1C)C)c1ccc(c(c1)OC)O
InChI	1/C20H20O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-10,21-22H,1-4H3
InChI_3D	1S/C20H20O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-10,21-22H,1-4H3
AuxInfo	1/0/N:17,18,19,20,1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,22,23,24,25,21/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;;;s1d5;s2d6;;s9;s3;s4;s5d11;s6d12;s7d9;s8d10;s9;s10;;;s15s16;s11;s12;s13s19;s14s20;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:-2.0015,.592,0;3.008,.5904,0;-2.9541,.8965,0;3.9608,.8939,0;-1.4685,2.2433,0;2.4766,2.2421,0;-1.2577,1.2604,0;2.2648,1.2595,0;;1.0015,0,0;-3.1649,1.8794,0;4.1726,1.8766,0;-2.4232,2.5577,0;3.4316,2.5556,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-3.5846,3.8427,0;2.9011,4.2044,0;.5008,1.5426,0;-4.1175,2.1838,0;5.1255,2.18,0;-2.6329,3.5355,0;3.6423,3.5332,0;-1.8967,.1032,0;2.9026,.1016,0;-3.3246,.5607,0;4.331,.5578,0;-1.0966,2.5774,0;2.105,2.5766,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-3.7382,3.3669,0;-3.4309,4.3186,0;-4.0604,3.9964,0;2.5654,3.8338,0;3.2367,4.5751,0;2.5304,4.5401,0;-4.4874,1.8475,0;5.4951,1.8433,0;
Duplicates	ChEBI193019
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193019.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193019.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193019.sdf