CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192751 (106302)

Formula C₁₇H₁₄O₆

MW 314.29

InChIKey UDBHJDTXPDRDNS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 2.8884

PSA 89.13

MR 84.95

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.41528

PM7_Total_Energy_ev -4047.6054

PM7_Electronic_Energy_ev -27273.82657

PM7_Dipole_Debye 5.78269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.094

PM7_LUMO_Energy_ev -0.991

PM7_COSMO_Area_square_ang 320.89

PM7_COSMO_Volue_cubic_ang 343.99

PM7_Electron_Affinity_ev 0.991

PM7_Ionization_Energy_ev 9.094

PM7_Energy_Gap_ev 8.103

PM7_Global_Hardness_ev 4.0515

PM7_Global_Softness_ev 0.2468221646303838

PM7_Chemical_Potential_ev -5.0425

PM7_Electronigativity_ev 5.0425

PM7_Back_Donation_Energy_ev -1.012875

PM7_Electrophilicity_ev 3.137949679131186

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

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OC)O)OC

Canonical_SMILES COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)OC

InChI 1/C17H14O6/c1-21-10-6-12(19)17-13(20)8-15(23-16(17)7-10)9-3-4-14(22-2)11(18)5-9/h3-8,18-19H,1-2H3

InChI_3D 1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-15(23-16(17)7-10)9-3-4-14(22-2)11(18)5-9/h3-8,18-19H,1-2H3

AuxInfo 1/0/N:17,16,1,2,3,5,4,13,6,11,10,12,15,9,14,8,7,20,21,18,23,22,19/rA:37nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;;d15;s8s14;s10;s12;s9s16;s11s17;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s20;s21;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.9464,4.0016,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9541,.9939,0;.8675,-1.4978,0;6.9485,3.0016,0;-.8675,1.5031,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;7.3874,1.2435,0;1.3004,-1.748,0;

Duplicates ChEBI192751

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192751.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192751.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192751.sdf

Formula	C₁₇H₁₄O₆
MW	314.29
InChIKey	UDBHJDTXPDRDNS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	2.8884
PSA	89.13
MR	84.95
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.41528
PM7_Total_Energy_ev	-4047.6054
PM7_Electronic_Energy_ev	-27273.82657
PM7_Dipole_Debye	5.78269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.094
PM7_LUMO_Energy_ev	-0.991
PM7_COSMO_Area_square_ang	320.89
PM7_COSMO_Volue_cubic_ang	343.99
PM7_Electron_Affinity_ev	0.991
PM7_Ionization_Energy_ev	9.094
PM7_Energy_Gap_ev	8.103
PM7_Global_Hardness_ev	4.0515
PM7_Global_Softness_ev	0.2468221646303838
PM7_Chemical_Potential_ev	-5.0425
PM7_Electronigativity_ev	5.0425
PM7_Back_Donation_Energy_ev	-1.012875
PM7_Electrophilicity_ev	3.137949679131186
OPENEYE_Name	5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-methoxy-chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OC)O)OC
Canonical_SMILES	COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)OC
InChI	1/C17H14O6/c1-21-10-6-12(19)17-13(20)8-15(23-16(17)7-10)9-3-4-14(22-2)11(18)5-9/h3-8,18-19H,1-2H3
InChI_3D	1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-15(23-16(17)7-10)9-3-4-14(22-2)11(18)5-9/h3-8,18-19H,1-2H3
AuxInfo	1/0/N:17,16,1,2,3,5,4,13,6,11,10,12,15,9,14,8,7,20,21,18,23,22,19/rA:37nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;;d15;s8s14;s10;s12;s9s16;s11s17;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s20;s21;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.9464,4.0016,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9541,.9939,0;.8675,-1.4978,0;6.9485,3.0016,0;-.8675,1.5031,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;7.3874,1.2435,0;1.3004,-1.748,0;
Duplicates	ChEBI192751
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192751.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192751.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192751.sdf