CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186903 (2528784)

Formula C₂₀H₁₈O₆

MW 354.36

InChIKey WYYXRIBLZZCCRF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.3458

PSA 74.97

MR 96.0415

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.79273

PM7_Total_Energy_ev -4470.09533

PM7_Electronic_Energy_ev -32176.48245

PM7_Dipole_Debye 6.32629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.161

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 375.5

PM7_COSMO_Volue_cubic_ang 408.3

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 9.161

PM7_Energy_Gap_ev 8.402

PM7_Global_Hardness_ev 4.201

PM7_Global_Softness_ev 0.23803856224708403

PM7_Chemical_Potential_ev -4.96

PM7_Electronigativity_ev 4.96

PM7_Back_Donation_Energy_ev -1.05025

PM7_Electrophilicity_ev 2.928064746488931

OPENEYE_Name methyl 2-[2-(4-methyl-2-oxo-chromen-7-yl)oxyethoxy]benzoate

SMILES c1ccc(c(c1)C(=O)OC)OCCOc2ccc3c(c2)oc(=O)cc3C

Canonical_SMILES COC(=O)c1ccccc1OCCOc1ccc2c(c1)oc(=O)cc2C

InChI 1/C20H18O6/c1-13-11-19(21)26-18-12-14(7-8-15(13)18)24-9-10-25-17-6-4-3-5-16(17)20(22)23-2/h3-8,11-12H,9-10H2,1-2H3

InChI_3D 1S/C20H18O6/c1-13-11-19(21)26-18-12-14(7-8-15(13)18)24-9-10-25-17-6-4-3-5-16(17)20(22)23-2/h3-8,11-12H,9-10H2,1-2H3

AuxInfo 1/0/N:17,18,1,2,4,5,6,3,19,20,13,7,14,11,8,9,12,10,15,16,21,22,26,24,25,23/rA:44nCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;s7d8;s6d7;d5s9;;s8d13;s13;s9;s14;;;s19;d15;d16;s10s15;s11s19;s12s20;s16s18;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:-6.0727,1.4927,0;-5.2096,1.9978,0;.868,-.4978,0;-6.0726,.4927,0;-4.3376,1.4978,0;;.868,1.5138,0;1.736,-.0012,0;-5.2005,-.0073,0;1.7374,1.0057,0;0,1.0057,0;-4.3286,.4927,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-5.2005,-1.0073,0;2.5999,-1.5032,0;-6.0665,-2.5074,0;-1.732,1.0005,0;-2.5966,.4979,0;4.3446,1.5014,0;-4.3345,-1.5073,0;2.6052,1.5109,0;-.8675,1.5031,0;-3.4611,-.0047,0;-6.0665,-1.5074,0;-6.5064,1.7414,0;-5.2118,2.4978,0;.8677,-.9978,0;-6.5052,.242,0;-3.906,1.7504,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-6.5665,-2.5074,0;-5.5665,-2.5073,0;-6.0664,-3.0074,0;-1.9833,1.4328,0;-1.4807,.5682,0;-2.3453,.0657,0;-2.8479,.9302,0;

Duplicates CHEMBL5186903

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186903.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186903.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186903.sdf

Formula	C₂₀H₁₈O₆
MW	354.36
InChIKey	WYYXRIBLZZCCRF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.3458
PSA	74.97
MR	96.0415
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.79273
PM7_Total_Energy_ev	-4470.09533
PM7_Electronic_Energy_ev	-32176.48245
PM7_Dipole_Debye	6.32629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.161
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	375.5
PM7_COSMO_Volue_cubic_ang	408.3
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	9.161
PM7_Energy_Gap_ev	8.402
PM7_Global_Hardness_ev	4.201
PM7_Global_Softness_ev	0.23803856224708403
PM7_Chemical_Potential_ev	-4.96
PM7_Electronigativity_ev	4.96
PM7_Back_Donation_Energy_ev	-1.05025
PM7_Electrophilicity_ev	2.928064746488931
OPENEYE_Name	methyl 2-[2-(4-methyl-2-oxo-chromen-7-yl)oxyethoxy]benzoate
SMILES	c1ccc(c(c1)C(=O)OC)OCCOc2ccc3c(c2)oc(=O)cc3C
Canonical_SMILES	COC(=O)c1ccccc1OCCOc1ccc2c(c1)oc(=O)cc2C
InChI	1/C20H18O6/c1-13-11-19(21)26-18-12-14(7-8-15(13)18)24-9-10-25-17-6-4-3-5-16(17)20(22)23-2/h3-8,11-12H,9-10H2,1-2H3
InChI_3D	1S/C20H18O6/c1-13-11-19(21)26-18-12-14(7-8-15(13)18)24-9-10-25-17-6-4-3-5-16(17)20(22)23-2/h3-8,11-12H,9-10H2,1-2H3
AuxInfo	1/0/N:17,18,1,2,4,5,6,3,19,20,13,7,14,11,8,9,12,10,15,16,21,22,26,24,25,23/rA:44nCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;s7d8;s6d7;d5s9;;s8d13;s13;s9;s14;;;s19;d15;d16;s10s15;s11s19;s12s20;s16s18;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:-6.0727,1.4927,0;-5.2096,1.9978,0;.868,-.4978,0;-6.0726,.4927,0;-4.3376,1.4978,0;;.868,1.5138,0;1.736,-.0012,0;-5.2005,-.0073,0;1.7374,1.0057,0;0,1.0057,0;-4.3286,.4927,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-5.2005,-1.0073,0;2.5999,-1.5032,0;-6.0665,-2.5074,0;-1.732,1.0005,0;-2.5966,.4979,0;4.3446,1.5014,0;-4.3345,-1.5073,0;2.6052,1.5109,0;-.8675,1.5031,0;-3.4611,-.0047,0;-6.0665,-1.5074,0;-6.5064,1.7414,0;-5.2118,2.4978,0;.8677,-.9978,0;-6.5052,.242,0;-3.906,1.7504,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-6.5665,-2.5074,0;-5.5665,-2.5073,0;-6.0664,-3.0074,0;-1.9833,1.4328,0;-1.4807,.5682,0;-2.3453,.0657,0;-2.8479,.9302,0;
Duplicates	CHEMBL5186903
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186903.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186903.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186903.sdf