CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31064 (9101)

Formula C₁₆H₁₂O₆

MW 300.27

InChIKey OZEVXMDBOINMTC-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 0.74

logP 2.5854

PSA 100.13

MR 80.481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.09834

PM7_Total_Energy_ev -3898.32077

PM7_Electronic_Energy_ev -25627.31002

PM7_Dipole_Debye 2.67386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 297.34

PM7_COSMO_Volue_cubic_ang 322.86

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -4.8255

PM7_Electronigativity_ev 4.8255

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 2.803111863488624

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

SMILES c1cc(cc(c1c2coc3cc(cc(c3c2=O)O)O)O)OC

Canonical_SMILES COc1ccc(c(c1)O)c1coc2c(c1=O)c(O)cc(c2)O

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

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

AuxInfo 1/0/N:16,2,1,5,3,4,13,10,9,6,14,11,12,8,7,15,19,20,21,17,22,18/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;s1;;d3s7;s2d4;s3d5;s4d6;s5d7;;s6d13;s7s14;;d15;s8s13;s10;s11;s12;s9s16;s1;s2;s3;s4;s5;s13;s16;s16;s16;s19;s20;s21;/rC:4.3351,-1.5111,0;5.1998,-2.0135,0;.868,1.5138,0;6.0758,-.5157,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0701,-1.5209,0;0,1.0057,0;5.2111,-.0031,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;6.9255,-3.027,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;5.2168,.9969,0;.8675,-1.4978,0;6.9326,-2.027,0;3.9011,-1.7593,0;5.197,-2.5135,0;.8678,2.0138,0;6.5109,-.2694,0;-.4327,-.2506,0;3.911,1.2524,0;6.4255,-3.0234,0;7.4255,-3.0305,0;6.922,-3.5269,0;-1.2998,1.2518,0;5.6512,1.2444,0;1.3004,-1.748,0;

Duplicates ChEBI31064

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31064.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31064.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31064.sdf

Formula	C₁₆H₁₂O₆
MW	300.27
InChIKey	OZEVXMDBOINMTC-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	0.74
logP	2.5854
PSA	100.13
MR	80.481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.09834
PM7_Total_Energy_ev	-3898.32077
PM7_Electronic_Energy_ev	-25627.31002
PM7_Dipole_Debye	2.67386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	297.34
PM7_COSMO_Volue_cubic_ang	322.86
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-4.8255
PM7_Electronigativity_ev	4.8255
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	2.803111863488624
OPENEYE_Name	5,7-dihydroxy-3-(2-hydroxy-4-methoxy-phenyl)chromen-4-one
SMILES	c1cc(cc(c1c2coc3cc(cc(c3c2=O)O)O)O)OC
Canonical_SMILES	COc1ccc(c(c1)O)c1coc2c(c1=O)c(O)cc(c2)O
InChI	1/C16H12O6/c1-21-9-2-3-10(12(18)6-9)11-7-22-14-5-8(17)4-13(19)15(14)16(11)20/h2-7,17-19H,1H3
InChI_3D	1S/C16H12O6/c1-21-9-2-3-10(12(18)6-9)11-7-22-14-5-8(17)4-13(19)15(14)16(11)20/h2-7,17-19H,1H3
AuxInfo	1/0/N:16,2,1,5,3,4,13,10,9,6,14,11,12,8,7,15,19,20,21,17,22,18/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;s1;;d3s7;s2d4;s3d5;s4d6;s5d7;;s6d13;s7s14;;d15;s8s13;s10;s11;s12;s9s16;s1;s2;s3;s4;s5;s13;s16;s16;s16;s19;s20;s21;/rC:4.3351,-1.5111,0;5.1998,-2.0135,0;.868,1.5138,0;6.0758,-.5157,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0701,-1.5209,0;0,1.0057,0;5.2111,-.0031,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;6.9255,-3.027,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;5.2168,.9969,0;.8675,-1.4978,0;6.9326,-2.027,0;3.9011,-1.7593,0;5.197,-2.5135,0;.8678,2.0138,0;6.5109,-.2694,0;-.4327,-.2506,0;3.911,1.2524,0;6.4255,-3.0234,0;7.4255,-3.0305,0;6.922,-3.5269,0;-1.2998,1.2518,0;5.6512,1.2444,0;1.3004,-1.748,0;
Duplicates	ChEBI31064
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31064.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31064.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31064.sdf