CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184730 (99431)

Formula C₁₆H₁₂O₆

MW 300.27

InChIKey SEIMWTXEHSQAHJ-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 0.57

logP 2.5854

PSA 100.13

MR 80.481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.51836

PM7_Total_Energy_ev -3897.39886

PM7_Electronic_Energy_ev -25762.32355

PM7_Dipole_Debye 3.66237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -1.005

PM7_COSMO_Area_square_ang 300.92

PM7_COSMO_Volue_cubic_ang 324.88

PM7_Electron_Affinity_ev 1.005

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 7.937

PM7_Global_Hardness_ev 3.9685

PM7_Global_Softness_ev 0.25198437696862797

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -0.992125

PM7_Electrophilicity_ev 3.116505260173869

OPENEYE_Name 6,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-chromen-4-one

SMILES c1cc(ccc1c2c(c(=O)c3cc(c(cc3o2)O)O)OC)O

Canonical_SMILES COc1c(oc2c(c1=O)cc(c(c2)O)O)c1ccc(cc1)O

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

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

AuxInfo 1/0/N:16,1,2,3,4,5,6,7,10,8,11,12,9,14,13,15,19,20,21,17,22,18/E:(2,3)(4,5)/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;s7;s8;d13s14;;d14;s9s13;s10;s11;s12;s15s16;s1;s2;s3;s4;s5;s6;s16;s16;s16;s19;s20;s21;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,-.4978,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3381,-1.5059,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8677,-.9978,0;.8678,2.0138,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.9563,3.5005,0;-.8646,-1.0013,0;-1.2998,1.2518,0;

Duplicates ChEBI184730

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184730.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184730.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184730.sdf

Formula	C₁₆H₁₂O₆
MW	300.27
InChIKey	SEIMWTXEHSQAHJ-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	0.57
logP	2.5854
PSA	100.13
MR	80.481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.51836
PM7_Total_Energy_ev	-3897.39886
PM7_Electronic_Energy_ev	-25762.32355
PM7_Dipole_Debye	3.66237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-1.005
PM7_COSMO_Area_square_ang	300.92
PM7_COSMO_Volue_cubic_ang	324.88
PM7_Electron_Affinity_ev	1.005
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	7.937
PM7_Global_Hardness_ev	3.9685
PM7_Global_Softness_ev	0.25198437696862797
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-0.992125
PM7_Electrophilicity_ev	3.116505260173869
OPENEYE_Name	6,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3cc(c(cc3o2)O)O)OC)O
Canonical_SMILES	COc1c(oc2c(c1=O)cc(c(c2)O)O)c1ccc(cc1)O
InChI	1/C16H12O6/c1-21-16-14(20)10-6-11(18)12(19)7-13(10)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3
InChI_3D	1S/C16H12O6/c1-21-16-14(20)10-6-11(18)12(19)7-13(10)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,6,7,10,8,11,12,9,14,13,15,19,20,21,17,22,18/E:(2,3)(4,5)/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;s7;s8;d13s14;;d14;s9s13;s10;s11;s12;s15s16;s1;s2;s3;s4;s5;s6;s16;s16;s16;s19;s20;s21;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,-.4978,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3381,-1.5059,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8677,-.9978,0;.8678,2.0138,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.9563,3.5005,0;-.8646,-1.0013,0;-1.2998,1.2518,0;
Duplicates	ChEBI184730
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184730.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184730.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184730.sdf