CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193351 (106700)

Formula C₁₇H₁₄O₅

MW 298.29

InChIKey BXZGAEJNHQEGIY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 3.1828

PSA 68.9

MR 82.927

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.76643

PM7_Total_Energy_ev -3751.70415

PM7_Electronic_Energy_ev -25405.95783

PM7_Dipole_Debye 4.27816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.434

PM7_LUMO_Energy_ev -1.052

PM7_COSMO_Area_square_ang 309.72

PM7_COSMO_Volue_cubic_ang 336.85

PM7_Electron_Affinity_ev 1.052

PM7_Ionization_Energy_ev 9.434

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -5.243

PM7_Electronigativity_ev 5.243

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 3.279533404915295

OPENEYE_Name 2-(3-hydroxy-4,5-dimethoxy-phenyl)chromen-4-one

SMILES c1ccc2c(c1)c(=O)cc(o2)c3cc(c(c(c3)OC)OC)O

Canonical_SMILES COc1c(O)cc(cc1OC)c1cc(=O)c2c(o1)cccc2

InChI 1/C17H14O5/c1-20-16-8-10(7-13(19)17(16)21-2)15-9-12(18)11-5-3-4-6-14(11)22-15/h3-9,19H,1-2H3

InChI_3D 1S/C17H14O5/c1-20-16-8-10(7-13(19)17(16)21-2)15-9-12(18)11-5-3-4-6-14(11)22-15/h3-9,19H,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,4,5,6,13,8,7,15,10,9,14,11,12,18,20,21,22,19/rA:36nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;d4s7;s5;d6;d10s11;;s8d13;s7s13;;;d15;s9s14;s10;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s20;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;5.208,.9968,0;4.344,2.5014,0;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;6.088,2.5025,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.0808,4.5025,0;7.82,2.4985,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9928,0;5.2151,4.002,0;6.9552,3.0005,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;5.2061,.4968,0;3.9112,2.7518,0;3.9084,-.2548,0;6.3311,4.0696,0;5.8306,4.9354,0;6.5137,4.7528,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;6.9404,.4928,0;

Duplicates ChEBI193351

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193351.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193351.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193351.sdf

Formula	C₁₇H₁₄O₅
MW	298.29
InChIKey	BXZGAEJNHQEGIY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	3.1828
PSA	68.9
MR	82.927
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.76643
PM7_Total_Energy_ev	-3751.70415
PM7_Electronic_Energy_ev	-25405.95783
PM7_Dipole_Debye	4.27816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.434
PM7_LUMO_Energy_ev	-1.052
PM7_COSMO_Area_square_ang	309.72
PM7_COSMO_Volue_cubic_ang	336.85
PM7_Electron_Affinity_ev	1.052
PM7_Ionization_Energy_ev	9.434
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-5.243
PM7_Electronigativity_ev	5.243
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	3.279533404915295
OPENEYE_Name	2-(3-hydroxy-4,5-dimethoxy-phenyl)chromen-4-one
SMILES	c1ccc2c(c1)c(=O)cc(o2)c3cc(c(c(c3)OC)OC)O
Canonical_SMILES	COc1c(O)cc(cc1OC)c1cc(=O)c2c(o1)cccc2
InChI	1/C17H14O5/c1-20-16-8-10(7-13(19)17(16)21-2)15-9-12(18)11-5-3-4-6-14(11)22-15/h3-9,19H,1-2H3
InChI_3D	1S/C17H14O5/c1-20-16-8-10(7-13(19)17(16)21-2)15-9-12(18)11-5-3-4-6-14(11)22-15/h3-9,19H,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,5,6,13,8,7,15,10,9,14,11,12,18,20,21,22,19/rA:36nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;d4s7;s5;d6;d10s11;;s8d13;s7s13;;;d15;s9s14;s10;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s20;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;5.208,.9968,0;4.344,2.5014,0;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;6.088,2.5025,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.0808,4.5025,0;7.82,2.4985,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9928,0;5.2151,4.002,0;6.9552,3.0005,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;5.2061,.4968,0;3.9112,2.7518,0;3.9084,-.2548,0;6.3311,4.0696,0;5.8306,4.9354,0;6.5137,4.7528,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;6.9404,.4928,0;
Duplicates	ChEBI193351
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193351.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193351.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193351.sdf