CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185738 (100337)

Formula C₁₉H₁₈O₇

MW 358.35

InChIKey NESSWJRYPSQBRF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.2

PSA 87.36

MR 95.911

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.15004

PM7_Total_Energy_ev -4641.10703

PM7_Electronic_Energy_ev -35161.82515

PM7_Dipole_Debye 9.96607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev -0.947

PM7_COSMO_Area_square_ang 352.78

PM7_COSMO_Volue_cubic_ang 407.5

PM7_Electron_Affinity_ev 0.947

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 7.821

PM7_Global_Hardness_ev 3.9105

PM7_Global_Softness_ev 0.2557217747091165

PM7_Chemical_Potential_ev -4.8575

PM7_Electronigativity_ev 4.8575

PM7_Back_Donation_Energy_ev -0.977625

PM7_Electrophilicity_ev 3.016916794527554

OPENEYE_Name 4-(3,4-dimethoxyphenyl)-8-hydroxy-5,7-dimethoxy-chromen-2-one

SMILES c1cc(c(cc1c2c3c(c(c(cc3OC)OC)O)oc(=O)c2)OC)OC

Canonical_SMILES COc1ccc(cc1OC)c1cc(=O)oc2c1c(OC)cc(c2O)OC

InChI 1/C19H18O7/c1-22-12-6-5-10(7-13(12)23-2)11-8-16(20)26-19-17(11)14(24-3)9-15(25-4)18(19)21/h5-9,21H,1-4H3

InChI_3D 1S/C19H18O7/c1-22-12-6-5-10(7-13(12)23-2)11-8-16(20)26-19-17(11)14(24-3)9-15(25-4)18(19)21/h5-9,21H,1-4H3

AuxInfo 1/0/N:16,17,18,19,1,2,3,13,4,5,14,8,9,10,11,15,6,12,7,20,22,23,24,25,26,21/rA:44nCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;;s5s6d13;s13;;;;;d15;s7s15;s12;s8s16;s9s17;s10s18;s11s19;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:1.7311,-2.7521,0;1.724,-3.7521,0;3.4662,-2.7594,0;;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;2.5924,-4.2583,0;3.4679,-3.7646,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;1.7157,-5.7521,0;4.3276,-5.2682,0;.0012,-1.9973,0;-2.3827,1.3736,0;4.3446,1.5014,0;2.6052,1.5109,0;.8676,2.5138,0;2.5852,-5.2583,0;4.3318,-4.2682,0;.8675,-1.4978,0;-1.5182,1.8762,0;1.2991,-2.5003,0;1.2896,-3.9996,0;3.8995,-2.51,0;-.4327,-.2506,0;3.9084,-.2548,0;1.4688,-5.3173,0;1.2809,-5.999,0;1.9626,-6.1869,0;3.8276,-5.2661,0;4.8276,-5.2703,0;4.3255,-5.7682,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;.4345,2.7636,0;

Duplicates ChEBI185738

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185738.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185738.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185738.sdf

Formula	C₁₉H₁₈O₇
MW	358.35
InChIKey	NESSWJRYPSQBRF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.2
PSA	87.36
MR	95.911
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.15004
PM7_Total_Energy_ev	-4641.10703
PM7_Electronic_Energy_ev	-35161.82515
PM7_Dipole_Debye	9.96607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	-0.947
PM7_COSMO_Area_square_ang	352.78
PM7_COSMO_Volue_cubic_ang	407.5
PM7_Electron_Affinity_ev	0.947
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	7.821
PM7_Global_Hardness_ev	3.9105
PM7_Global_Softness_ev	0.2557217747091165
PM7_Chemical_Potential_ev	-4.8575
PM7_Electronigativity_ev	4.8575
PM7_Back_Donation_Energy_ev	-0.977625
PM7_Electrophilicity_ev	3.016916794527554
OPENEYE_Name	4-(3,4-dimethoxyphenyl)-8-hydroxy-5,7-dimethoxy-chromen-2-one
SMILES	c1cc(c(cc1c2c3c(c(c(cc3OC)OC)O)oc(=O)c2)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)c1cc(=O)oc2c1c(OC)cc(c2O)OC
InChI	1/C19H18O7/c1-22-12-6-5-10(7-13(12)23-2)11-8-16(20)26-19-17(11)14(24-3)9-15(25-4)18(19)21/h5-9,21H,1-4H3
InChI_3D	1S/C19H18O7/c1-22-12-6-5-10(7-13(12)23-2)11-8-16(20)26-19-17(11)14(24-3)9-15(25-4)18(19)21/h5-9,21H,1-4H3
AuxInfo	1/0/N:16,17,18,19,1,2,3,13,4,5,14,8,9,10,11,15,6,12,7,20,22,23,24,25,26,21/rA:44nCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;;s5s6d13;s13;;;;;d15;s7s15;s12;s8s16;s9s17;s10s18;s11s19;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:1.7311,-2.7521,0;1.724,-3.7521,0;3.4662,-2.7594,0;;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;2.5924,-4.2583,0;3.4679,-3.7646,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;1.7157,-5.7521,0;4.3276,-5.2682,0;.0012,-1.9973,0;-2.3827,1.3736,0;4.3446,1.5014,0;2.6052,1.5109,0;.8676,2.5138,0;2.5852,-5.2583,0;4.3318,-4.2682,0;.8675,-1.4978,0;-1.5182,1.8762,0;1.2991,-2.5003,0;1.2896,-3.9996,0;3.8995,-2.51,0;-.4327,-.2506,0;3.9084,-.2548,0;1.4688,-5.3173,0;1.2809,-5.999,0;1.9626,-6.1869,0;3.8276,-5.2661,0;4.8276,-5.2703,0;4.3255,-5.7682,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;.4345,2.7636,0;
Duplicates	ChEBI185738
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185738.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185738.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185738.sdf