CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183610 (98416)

Formula C₁₆H₁₂O₆

MW 300.27

InChIKey DEVKCCHIUHLHCF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 2.5854

PSA 100.13

MR 80.481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.2375

PM7_Total_Energy_ev -3897.84741

PM7_Electronic_Energy_ev -25805.61598

PM7_Dipole_Debye 5.57181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 297.88

PM7_COSMO_Volue_cubic_ang 328.84

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -4.9485

PM7_Electronigativity_ev 4.9485

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 3.0257818176201656

OPENEYE_Name 4-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-chromen-2-one

SMILES c1cc(c(cc1c2c3c(cc(cc3O)OC)oc(=O)c2)O)O

Canonical_SMILES COc1cc(O)c2c(c1)oc(=O)cc2c1ccc(c(c1)O)O

InChI 1/C16H12O6/c1-21-9-5-13(19)16-10(7-15(20)22-14(16)6-9)8-2-3-11(17)12(18)4-8/h2-7,17-19H,1H3

InChI_3D 1S/C16H12O6/c1-21-9-5-13(19)16-10(7-15(20)22-14(16)6-9)8-2-3-11(17)12(18)4-8/h2-7,17-19H,1H3

AuxInfo 1/0/N:16,1,2,3,5,4,13,6,11,14,9,10,12,8,15,7,19,20,21,17,22,18/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6s7d13;s13;;d15;s8s15;s9;s10;s12;s11s16;s1;s2;s3;s4;s5;s13;s16;s16;s16;s19;s20;s21;/rC:1.7311,-2.7521,0;1.724,-3.7521,0;3.4662,-2.7594,0;.868,1.5138,0;;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;2.5924,-4.2583,0;3.4679,-3.7646,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.732,1.0005,0;4.3446,1.5014,0;2.6052,1.5109,0;2.5852,-5.2583,0;4.3318,-4.2682,0;.8675,-1.4978,0;-.8675,1.5031,0;1.2991,-2.5003,0;1.2896,-3.9996,0;3.8995,-2.51,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;2.1504,-5.5052,0;4.3297,-4.7682,0;.4343,-1.7476,0;

Duplicates ChEBI183610

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183610.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183610.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183610.sdf

Formula	C₁₆H₁₂O₆
MW	300.27
InChIKey	DEVKCCHIUHLHCF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	2.5854
PSA	100.13
MR	80.481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.2375
PM7_Total_Energy_ev	-3897.84741
PM7_Electronic_Energy_ev	-25805.61598
PM7_Dipole_Debye	5.57181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	297.88
PM7_COSMO_Volue_cubic_ang	328.84
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-4.9485
PM7_Electronigativity_ev	4.9485
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	3.0257818176201656
OPENEYE_Name	4-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-chromen-2-one
SMILES	c1cc(c(cc1c2c3c(cc(cc3O)OC)oc(=O)c2)O)O
Canonical_SMILES	COc1cc(O)c2c(c1)oc(=O)cc2c1ccc(c(c1)O)O
InChI	1/C16H12O6/c1-21-9-5-13(19)16-10(7-15(20)22-14(16)6-9)8-2-3-11(17)12(18)4-8/h2-7,17-19H,1H3
InChI_3D	1S/C16H12O6/c1-21-9-5-13(19)16-10(7-15(20)22-14(16)6-9)8-2-3-11(17)12(18)4-8/h2-7,17-19H,1H3
AuxInfo	1/0/N:16,1,2,3,5,4,13,6,11,14,9,10,12,8,15,7,19,20,21,17,22,18/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6s7d13;s13;;d15;s8s15;s9;s10;s12;s11s16;s1;s2;s3;s4;s5;s13;s16;s16;s16;s19;s20;s21;/rC:1.7311,-2.7521,0;1.724,-3.7521,0;3.4662,-2.7594,0;.868,1.5138,0;;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;2.5924,-4.2583,0;3.4679,-3.7646,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.732,1.0005,0;4.3446,1.5014,0;2.6052,1.5109,0;2.5852,-5.2583,0;4.3318,-4.2682,0;.8675,-1.4978,0;-.8675,1.5031,0;1.2991,-2.5003,0;1.2896,-3.9996,0;3.8995,-2.51,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;2.1504,-5.5052,0;4.3297,-4.7682,0;.4343,-1.7476,0;
Duplicates	ChEBI183610
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183610.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183610.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183610.sdf