CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188161 (102516)

Formula C₁₉H₁₆O₈

MW 372.33

InChIKey JMOATYWEVOXWOP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 2.8137

PSA 115.43

MR 96.449

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.12275

PM7_Total_Energy_ev -4910.69249

PM7_Electronic_Energy_ev -36932.23199

PM7_Dipole_Debye 4.68641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -0.971

PM7_COSMO_Area_square_ang 360.78

PM7_COSMO_Volue_cubic_ang 406.94

PM7_Electron_Affinity_ev 0.971

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 7.922

PM7_Global_Hardness_ev 3.961

PM7_Global_Softness_ev 0.25246149962130776

PM7_Chemical_Potential_ev -4.932

PM7_Electronigativity_ev 4.932

PM7_Back_Donation_Energy_ev -0.99025

PM7_Electrophilicity_ev 3.0705155263822266

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

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

Canonical_SMILES COc1ccc(cc1)c1oc2c(OC(=O)C)c(OC)cc(c2c(=O)c1O)O

InChI 1/C19H16O8/c1-9(20)26-18-13(25-3)8-12(21)14-15(22)16(23)17(27-19(14)18)10-4-6-11(24-2)7-5-10/h4-8,21,23H,1-3H3

InChI_3D 1S/C19H16O8/c1-9(20)26-18-13(25-3)8-12(21)14-15(22)16(23)17(27-19(14)18)10-4-6-11(24-2)7-5-10/h4-8,21,23H,1-3H3

AuxInfo 1/0/N:17,18,19,1,2,3,4,5,16,6,9,10,11,7,14,15,13,12,8,21,23,20,24,26,27,25,22/E:(4,5)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;s6;s7;d13s14;;s16;;;d14;d16;s8s13;s10;s15;s12s16;s9s18;s11s19;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;s24;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;;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;.0008,4.7635,0;7.82,2.4985,0;-2.3827,1.3736,0;2.5998,-1.5032,0;-.8647,3.2632,0;2.6052,1.5109,0;.8675,-1.4978,0;4.3408,-.5059,0;.8674,3.2638,0;6.9552,3.0005,0;-1.5182,1.8762,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;-.4327,-.2506,0;-.4992,4.7633,0;.0007,5.2635,0;.5008,4.7637,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;1.3004,-1.748,0;4.3394,-1.0059,0;

Duplicates ChEBI188161

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188161.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188161.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188161.sdf

Formula	C₁₉H₁₆O₈
MW	372.33
InChIKey	JMOATYWEVOXWOP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	2.8137
PSA	115.43
MR	96.449
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.12275
PM7_Total_Energy_ev	-4910.69249
PM7_Electronic_Energy_ev	-36932.23199
PM7_Dipole_Debye	4.68641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-0.971
PM7_COSMO_Area_square_ang	360.78
PM7_COSMO_Volue_cubic_ang	406.94
PM7_Electron_Affinity_ev	0.971
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	7.922
PM7_Global_Hardness_ev	3.961
PM7_Global_Softness_ev	0.25246149962130776
PM7_Chemical_Potential_ev	-4.932
PM7_Electronigativity_ev	4.932
PM7_Back_Donation_Energy_ev	-0.99025
PM7_Electrophilicity_ev	3.0705155263822266
OPENEYE_Name	[3,5-dihydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-chromen-8-yl] acetate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)OC)OC(=O)C)O)OC
Canonical_SMILES	COc1ccc(cc1)c1oc2c(OC(=O)C)c(OC)cc(c2c(=O)c1O)O
InChI	1/C19H16O8/c1-9(20)26-18-13(25-3)8-12(21)14-15(22)16(23)17(27-19(14)18)10-4-6-11(24-2)7-5-10/h4-8,21,23H,1-3H3
InChI_3D	1S/C19H16O8/c1-9(20)26-18-13(25-3)8-12(21)14-15(22)16(23)17(27-19(14)18)10-4-6-11(24-2)7-5-10/h4-8,21,23H,1-3H3
AuxInfo	1/0/N:17,18,19,1,2,3,4,5,16,6,9,10,11,7,14,15,13,12,8,21,23,20,24,26,27,25,22/E:(4,5)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;s6;s7;d13s14;;s16;;;d14;d16;s8s13;s10;s15;s12s16;s9s18;s11s19;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;s24;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;;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;.0008,4.7635,0;7.82,2.4985,0;-2.3827,1.3736,0;2.5998,-1.5032,0;-.8647,3.2632,0;2.6052,1.5109,0;.8675,-1.4978,0;4.3408,-.5059,0;.8674,3.2638,0;6.9552,3.0005,0;-1.5182,1.8762,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;-.4327,-.2506,0;-.4992,4.7633,0;.0007,5.2635,0;.5008,4.7637,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;1.3004,-1.748,0;4.3394,-1.0059,0;
Duplicates	ChEBI188161
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188161.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188161.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188161.sdf