CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17678 (6541)

Formula C₁₆H₁₂O₅

MW 284.27

InChIKey XKHHKXCBFHUOHM-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 1.29

logP 2.8798

PSA 79.9

MR 78.458

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.45588

PM7_Total_Energy_ev -3602.66393

PM7_Electronic_Energy_ev -23241.76344

PM7_Dipole_Debye 1.18494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.853

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 291

PM7_COSMO_Volue_cubic_ang 314.44

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 8.853

PM7_Energy_Gap_ev 8.235

PM7_Global_Hardness_ev 4.1175

PM7_Global_Softness_ev 0.24286581663630843

PM7_Chemical_Potential_ev -4.7355

PM7_Electronigativity_ev 4.7355

PM7_Back_Donation_Energy_ev -1.029375

PM7_Electrophilicity_ev 2.7231281420765026

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

SMILES c1cc(cc2c1c(=O)c(co2)c3ccc(cc3O)OC)O

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

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

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

AuxInfo 1/0/N:16,3,4,1,2,5,6,13,10,11,8,7,14,12,9,15,19,20,17,21,18/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s3d5;s4d6;s6d8;;s8d13;s7s14;;d15;s9s13;s10;s12;s11s16;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s19;s20;/rC:.868,-.4978,0;4.3351,-1.5111,0;;5.1998,-2.0135,0;.868,1.5138,0;6.0758,-.5157,0;1.736,-.0012,0;4.3408,-.5059,0;1.7374,1.0057,0;0,1.0057,0;6.0701,-1.5209,0;5.2111,-.0031,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;7.8021,-1.5331,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;5.2168,.9969,0;6.9326,-2.027,0;.8677,-.9978,0;3.9011,-1.7593,0;-.4327,-.2506,0;5.197,-2.5135,0;.8678,2.0138,0;6.5109,-.2694,0;3.911,1.2524,0;7.5552,-1.0983,0;8.049,-1.9679,0;8.2369,-1.2862,0;-1.2998,1.2518,0;5.6512,1.2444,0;

Duplicates ChEBI17678

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17678.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17678.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17678.sdf

Formula	C₁₆H₁₂O₅
MW	284.27
InChIKey	XKHHKXCBFHUOHM-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	1.29
logP	2.8798
PSA	79.9
MR	78.458
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.45588
PM7_Total_Energy_ev	-3602.66393
PM7_Electronic_Energy_ev	-23241.76344
PM7_Dipole_Debye	1.18494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.853
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	291
PM7_COSMO_Volue_cubic_ang	314.44
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	8.853
PM7_Energy_Gap_ev	8.235
PM7_Global_Hardness_ev	4.1175
PM7_Global_Softness_ev	0.24286581663630843
PM7_Chemical_Potential_ev	-4.7355
PM7_Electronigativity_ev	4.7355
PM7_Back_Donation_Energy_ev	-1.029375
PM7_Electrophilicity_ev	2.7231281420765026
OPENEYE_Name	7-hydroxy-3-(2-hydroxy-4-methoxy-phenyl)chromen-4-one
SMILES	c1cc(cc2c1c(=O)c(co2)c3ccc(cc3O)OC)O
Canonical_SMILES	COc1ccc(c(c1)O)c1coc2c(c1=O)ccc(c2)O
InChI	1/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3
InChI_3D	1S/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3
AuxInfo	1/0/N:16,3,4,1,2,5,6,13,10,11,8,7,14,12,9,15,19,20,17,21,18/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s3d5;s4d6;s6d8;;s8d13;s7s14;;d15;s9s13;s10;s12;s11s16;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s19;s20;/rC:.868,-.4978,0;4.3351,-1.5111,0;;5.1998,-2.0135,0;.868,1.5138,0;6.0758,-.5157,0;1.736,-.0012,0;4.3408,-.5059,0;1.7374,1.0057,0;0,1.0057,0;6.0701,-1.5209,0;5.2111,-.0031,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;7.8021,-1.5331,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;5.2168,.9969,0;6.9326,-2.027,0;.8677,-.9978,0;3.9011,-1.7593,0;-.4327,-.2506,0;5.197,-2.5135,0;.8678,2.0138,0;6.5109,-.2694,0;3.911,1.2524,0;7.5552,-1.0983,0;8.049,-1.9679,0;8.2369,-1.2862,0;-1.2998,1.2518,0;5.6512,1.2444,0;
Duplicates	ChEBI17678
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17678.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17678.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17678.sdf