CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17793 (6635)

Formula C₁₆H₁₂O₅

MW 284.27

InChIKey ZZAJQOPSWWVMBI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 2.8798

PSA 79.9

MR 78.458

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.25938

PM7_Total_Energy_ev -3602.39556

PM7_Electronic_Energy_ev -23069.09231

PM7_Dipole_Debye 2.98783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 291.6

PM7_COSMO_Volue_cubic_ang 312.39

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 7.762

PM7_Global_Hardness_ev 3.881

PM7_Global_Softness_ev 0.2576655501159495

PM7_Chemical_Potential_ev -4.7

PM7_Electronigativity_ev 4.7

PM7_Back_Donation_Energy_ev -0.97025

PM7_Electrophilicity_ev 2.845916001030662

OPENEYE_Name 7-hydroxy-3-(3-hydroxy-4-methoxy-phenyl)chromen-4-one

SMILES c1cc(c(cc1c2coc3cc(ccc3c2=O)O)O)OC

Canonical_SMILES COc1ccc(cc1O)c1coc2c(c1=O)ccc(c2)O

InChI 1/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3

InChI_3D 1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3

AuxInfo 1/0/N:16,1,4,2,3,5,6,13,7,10,8,14,12,11,9,15,19,20,17,21,18/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;;s7d13;s8s14;;d15;s9s13;s10;s12;s11s16;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s19;s20;/rC:5.2089,-.0095,0;.868,-.4978,0;6.0758,-.508,0;;4.3396,-1.5111,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;6.0746,-1.5132,0;5.2064,-2.0199,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;7.8066,-1.5102,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;5.2052,-3.0199,0;6.9414,-2.0117,0;5.2095,.4905,0;.8677,-.9978,0;6.5087,-.2579,0;-.4327,-.2506,0;3.9055,-1.7593,0;.8678,2.0138,0;3.911,1.2524,0;7.5559,-1.0777,0;8.0574,-1.9428,0;8.2392,-1.2595,0;-1.2998,1.2518,0;5.6379,-3.2704,0;

Duplicates ChEBI17793

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17793.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17793.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17793.sdf

Formula	C₁₆H₁₂O₅
MW	284.27
InChIKey	ZZAJQOPSWWVMBI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	2.8798
PSA	79.9
MR	78.458
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.25938
PM7_Total_Energy_ev	-3602.39556
PM7_Electronic_Energy_ev	-23069.09231
PM7_Dipole_Debye	2.98783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	291.6
PM7_COSMO_Volue_cubic_ang	312.39
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	7.762
PM7_Global_Hardness_ev	3.881
PM7_Global_Softness_ev	0.2576655501159495
PM7_Chemical_Potential_ev	-4.7
PM7_Electronigativity_ev	4.7
PM7_Back_Donation_Energy_ev	-0.97025
PM7_Electrophilicity_ev	2.845916001030662
OPENEYE_Name	7-hydroxy-3-(3-hydroxy-4-methoxy-phenyl)chromen-4-one
SMILES	c1cc(c(cc1c2coc3cc(ccc3c2=O)O)O)OC
Canonical_SMILES	COc1ccc(cc1O)c1coc2c(c1=O)ccc(c2)O
InChI	1/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3
InChI_3D	1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3
AuxInfo	1/0/N:16,1,4,2,3,5,6,13,7,10,8,14,12,11,9,15,19,20,17,21,18/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;;s7d13;s8s14;;d15;s9s13;s10;s12;s11s16;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s19;s20;/rC:5.2089,-.0095,0;.868,-.4978,0;6.0758,-.508,0;;4.3396,-1.5111,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;6.0746,-1.5132,0;5.2064,-2.0199,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;7.8066,-1.5102,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;5.2052,-3.0199,0;6.9414,-2.0117,0;5.2095,.4905,0;.8677,-.9978,0;6.5087,-.2579,0;-.4327,-.2506,0;3.9055,-1.7593,0;.8678,2.0138,0;3.911,1.2524,0;7.5559,-1.0777,0;8.0574,-1.9428,0;8.2392,-1.2595,0;-1.2998,1.2518,0;5.6379,-3.2704,0;
Duplicates	ChEBI17793
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17793.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17793.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17793.sdf