CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186239 (100786)

Formula C₂₀H₁₈O₈

MW 386.36

InChIKey CUVUBURTEQFLLZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 3.2909

PSA 126.43

MR 101.594

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.17378

PM7_Total_Energy_ev -5061.04974

PM7_Electronic_Energy_ev -40149.35426

PM7_Dipole_Debye 4.6239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -1.034

PM7_COSMO_Area_square_ang 357.36

PM7_COSMO_Volue_cubic_ang 433.42

PM7_Electron_Affinity_ev 1.034

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 7.992

PM7_Global_Hardness_ev 3.996

PM7_Global_Softness_ev 0.2502502502502503

PM7_Chemical_Potential_ev -5.03

PM7_Electronigativity_ev 5.03

PM7_Back_Donation_Energy_ev -0.999

PM7_Electrophilicity_ev 3.165778278278278

OPENEYE_Name [3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-chromen-8-yl] butanoate

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)OC)OC(=O)CCC)O)O

Canonical_SMILES CCCC(=O)Oc1c(OC)cc(c2c1oc(c1ccc(cc1)O)c(c2=O)O)O

InChI 1/C20H18O8/c1-3-4-14(23)27-19-13(26-2)9-12(22)15-16(24)17(25)18(28-20(15)19)10-5-7-11(21)8-6-10/h5-9,21-22,25H,3-4H2,1-2H3

InChI_3D 1S/C20H18O8/c1-3-4-14(23)27-19-13(26-2)9-12(22)15-16(24)17(25)18(28-20(15)19)10-5-7-11(21)8-6-10/h5-9,21-22,25H,3-4H2,1-2H3

AuxInfo 1/0/N:17,18,20,19,1,2,3,4,5,6,9,10,11,16,7,14,15,13,12,8,24,25,22,21,26,28,27,23/E:(5,6)(7,8)/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;s6;s7;d13s14;;;;s16;s17s19;d14;d16;s8s13;s9;s10;s15;s12s16;s11s18;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;s25;s26;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.0012,3.7635,0;.0001,6.7635,0;-2.3827,1.3736,0;.0008,4.7635,0;.0005,5.7635,0;2.5998,-1.5032,0;-.8647,3.2632,0;2.6052,1.5109,0;6.9552,3.0005,0;.8675,-1.4978,0;4.3408,-.5059,0;.8674,3.2638,0;-1.5182,1.8762,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;-.4999,6.7633,0;0,7.2635,0;.5001,6.7637,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;-.4992,4.7633,0;.5008,4.7637,0;.5005,5.7637,0;-.4995,5.7633,0;6.9563,3.5005,0;1.3004,-1.748,0;4.3394,-1.0059,0;

Duplicates ChEBI186239

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186239.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186239.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186239.sdf

Formula	C₂₀H₁₈O₈
MW	386.36
InChIKey	CUVUBURTEQFLLZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	3.2909
PSA	126.43
MR	101.594
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.17378
PM7_Total_Energy_ev	-5061.04974
PM7_Electronic_Energy_ev	-40149.35426
PM7_Dipole_Debye	4.6239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-1.034
PM7_COSMO_Area_square_ang	357.36
PM7_COSMO_Volue_cubic_ang	433.42
PM7_Electron_Affinity_ev	1.034
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	7.992
PM7_Global_Hardness_ev	3.996
PM7_Global_Softness_ev	0.2502502502502503
PM7_Chemical_Potential_ev	-5.03
PM7_Electronigativity_ev	5.03
PM7_Back_Donation_Energy_ev	-0.999
PM7_Electrophilicity_ev	3.165778278278278
OPENEYE_Name	[3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-chromen-8-yl] butanoate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)OC)OC(=O)CCC)O)O
Canonical_SMILES	CCCC(=O)Oc1c(OC)cc(c2c1oc(c1ccc(cc1)O)c(c2=O)O)O
InChI	1/C20H18O8/c1-3-4-14(23)27-19-13(26-2)9-12(22)15-16(24)17(25)18(28-20(15)19)10-5-7-11(21)8-6-10/h5-9,21-22,25H,3-4H2,1-2H3
InChI_3D	1S/C20H18O8/c1-3-4-14(23)27-19-13(26-2)9-12(22)15-16(24)17(25)18(28-20(15)19)10-5-7-11(21)8-6-10/h5-9,21-22,25H,3-4H2,1-2H3
AuxInfo	1/0/N:17,18,20,19,1,2,3,4,5,6,9,10,11,16,7,14,15,13,12,8,24,25,22,21,26,28,27,23/E:(5,6)(7,8)/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;s6;s7;d13s14;;;;s16;s17s19;d14;d16;s8s13;s9;s10;s15;s12s16;s11s18;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;s25;s26;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.0012,3.7635,0;.0001,6.7635,0;-2.3827,1.3736,0;.0008,4.7635,0;.0005,5.7635,0;2.5998,-1.5032,0;-.8647,3.2632,0;2.6052,1.5109,0;6.9552,3.0005,0;.8675,-1.4978,0;4.3408,-.5059,0;.8674,3.2638,0;-1.5182,1.8762,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;-.4999,6.7633,0;0,7.2635,0;.5001,6.7637,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;-.4992,4.7633,0;.5008,4.7637,0;.5005,5.7637,0;-.4995,5.7633,0;6.9563,3.5005,0;1.3004,-1.748,0;4.3394,-1.0059,0;
Duplicates	ChEBI186239
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186239.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186239.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186239.sdf