CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191806 (105557)

Formula C₂₀H₁₈O₅

MW 338.36

InChIKey QRLJHLHVDMQXPO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

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 2.42

logP 4.4008

PSA 72.06

MR 95.479

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.80814

PM7_Total_Energy_ev -4174.28495

PM7_Electronic_Energy_ev -30962.37778

PM7_Dipole_Debye 3.30676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev -0.955

PM7_COSMO_Area_square_ang 351.33

PM7_COSMO_Volue_cubic_ang 391.4

PM7_Electron_Affinity_ev 0.955

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 7.666

PM7_Global_Hardness_ev 3.833

PM7_Global_Softness_ev 0.26089225150013046

PM7_Chemical_Potential_ev -4.788

PM7_Electronigativity_ev 4.788

PM7_Back_Donation_Energy_ev -0.95825

PM7_Electrophilicity_ev 2.9904701278372032

OPENEYE_Name 5-(4-methoxy-8-methyl-7,10-dihydrofuro[2,3-g][1]benzoxepin-2-yl)benzene-1,3-diol

SMILES c1c2c(c3c(cc2OC)OCC(=CC3)C)oc1c4cc(cc(c4)O)O

Canonical_SMILES COc1cc2OCC(=CCc2c2c1cc(o2)c1cc(O)cc(c1)O)C

InChI 1/C20H18O5/c1-11-3-4-15-19(24-10-11)9-18(23-2)16-8-17(25-20(15)16)12-5-13(21)7-14(22)6-12/h3,5-9,21-22H,4,10H2,1-2H3

InChI_3D 1S/C20H18O5/c1-11-3-4-15-19(24-10-11)9-18(23-2)16-8-17(25-20(15)16)12-5-13(21)7-14(22)6-12/h3,5-9,21-22H,4,10H2,1-2H3

AuxInfo 1/0/N:19,20,15,17,2,3,5,1,4,18,16,7,11,12,8,6,14,13,10,9,23,24,25,22,21/E:(5,6)(13,14)(21,22)/rA:43nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;;s1;d2s3;;s6d8;d4s8;s2d5;d3s5;s4d6;d1s7;;d15;s8s15;s16;s16;;s9s14;s10s18;s11;s12;s13s20;s1;s2;s3;s4;s5;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:-3.2959,.0257,0;;-.8675,1.5027,0;-5.4627,-1.5866,0;.8675,1.5027,0;-3.964,-.7184,0;-.8675,.4975,0;-3.9614,-2.4505,0;-3.4627,-1.5837,0;-4.9614,-2.4519,0;.8675,.4975,0;0,2.0104,0;-4.964,-.7199,0;-2.3818,-.3797,0;-3.5579,-4.2066,0;-4.4583,-4.6418,0;-3.3368,-3.2314,0;-5.3599,-4.2092,0;-4.4568,-5.6418,0;-6.4652,.144,0;-2.4849,-1.3744,0;-5.5838,-3.2346,0;1.7328,-.0038,0;0,3.0104,0;-5.4652,.1454,0;-3.4006,.5146,0;0,-.5,0;-1.3012,1.7514,0;-5.9627,-1.5873,0;1.3012,1.7514,0;-3.1666,-4.5178,0;-3.0256,-2.84,0;-2.886,-3.4477,0;-5.4704,-4.6969,0;-5.8599,-4.21,0;-3.9568,-5.6411,0;-4.9568,-5.6425,0;-4.4561,-6.1418,0;-6.4645,-.356,0;-6.4659,.644,0;-6.9652,.1433,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI191806

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191806.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191806.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191806.sdf

Formula	C₂₀H₁₈O₅
MW	338.36
InChIKey	QRLJHLHVDMQXPO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
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	2.42
logP	4.4008
PSA	72.06
MR	95.479
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.80814
PM7_Total_Energy_ev	-4174.28495
PM7_Electronic_Energy_ev	-30962.37778
PM7_Dipole_Debye	3.30676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	-0.955
PM7_COSMO_Area_square_ang	351.33
PM7_COSMO_Volue_cubic_ang	391.4
PM7_Electron_Affinity_ev	0.955
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	7.666
PM7_Global_Hardness_ev	3.833
PM7_Global_Softness_ev	0.26089225150013046
PM7_Chemical_Potential_ev	-4.788
PM7_Electronigativity_ev	4.788
PM7_Back_Donation_Energy_ev	-0.95825
PM7_Electrophilicity_ev	2.9904701278372032
OPENEYE_Name	5-(4-methoxy-8-methyl-7,10-dihydrofuro[2,3-g][1]benzoxepin-2-yl)benzene-1,3-diol
SMILES	c1c2c(c3c(cc2OC)OCC(=CC3)C)oc1c4cc(cc(c4)O)O
Canonical_SMILES	COc1cc2OCC(=CCc2c2c1cc(o2)c1cc(O)cc(c1)O)C
InChI	1/C20H18O5/c1-11-3-4-15-19(24-10-11)9-18(23-2)16-8-17(25-20(15)16)12-5-13(21)7-14(22)6-12/h3,5-9,21-22H,4,10H2,1-2H3
InChI_3D	1S/C20H18O5/c1-11-3-4-15-19(24-10-11)9-18(23-2)16-8-17(25-20(15)16)12-5-13(21)7-14(22)6-12/h3,5-9,21-22H,4,10H2,1-2H3
AuxInfo	1/0/N:19,20,15,17,2,3,5,1,4,18,16,7,11,12,8,6,14,13,10,9,23,24,25,22,21/E:(5,6)(13,14)(21,22)/rA:43nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;;s1;d2s3;;s6d8;d4s8;s2d5;d3s5;s4d6;d1s7;;d15;s8s15;s16;s16;;s9s14;s10s18;s11;s12;s13s20;s1;s2;s3;s4;s5;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:-3.2959,.0257,0;;-.8675,1.5027,0;-5.4627,-1.5866,0;.8675,1.5027,0;-3.964,-.7184,0;-.8675,.4975,0;-3.9614,-2.4505,0;-3.4627,-1.5837,0;-4.9614,-2.4519,0;.8675,.4975,0;0,2.0104,0;-4.964,-.7199,0;-2.3818,-.3797,0;-3.5579,-4.2066,0;-4.4583,-4.6418,0;-3.3368,-3.2314,0;-5.3599,-4.2092,0;-4.4568,-5.6418,0;-6.4652,.144,0;-2.4849,-1.3744,0;-5.5838,-3.2346,0;1.7328,-.0038,0;0,3.0104,0;-5.4652,.1454,0;-3.4006,.5146,0;0,-.5,0;-1.3012,1.7514,0;-5.9627,-1.5873,0;1.3012,1.7514,0;-3.1666,-4.5178,0;-3.0256,-2.84,0;-2.886,-3.4477,0;-5.4704,-4.6969,0;-5.8599,-4.21,0;-3.9568,-5.6411,0;-4.9568,-5.6425,0;-4.4561,-6.1418,0;-6.4645,-.356,0;-6.4659,.644,0;-6.9652,.1433,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI191806
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191806.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191806.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191806.sdf