CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194068 (107406)

Formula C₁₇H₁₃O₇

MW 329.29

InChIKey BWORNNDZQGOKBY-NMFQXICENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.594

PSA 109.36

MR 86.973

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.54866

PM7_Total_Energy_ev -4331.09711

PM7_Electronic_Energy_ev -29465.89447

PM7_Dipole_Debye 10.19777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.206

PM7_LUMO_Energy_ev 2.665

PM7_COSMO_Area_square_ang 325.29

PM7_COSMO_Volue_cubic_ang 350.48

PM7_Electron_Affinity_ev -2.665

PM7_Ionization_Energy_ev 4.206

PM7_Energy_Gap_ev 6.871

PM7_Global_Hardness_ev 3.4355

PM7_Global_Softness_ev 0.2910784456411003

PM7_Chemical_Potential_ev -0.7705

PM7_Electronigativity_ev 0.7705

PM7_Back_Donation_Energy_ev -0.858875

PM7_Electrophilicity_ev 0.0864023067966817

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OC)[O-])O)OC

Canonical_SMILES COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)OC

InChI 1/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3/p-1/fC17H13O7/h21h/q-1

InChI_3D 1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3

AuxInfo 1/1/N:17,16,1,2,3,5,4,6,11,10,12,9,8,7,14,15,13,21,22,19,18,24,23,20/F:m/rA:37nCCCCCCCCCCCCCCCCCO-OOOOOOHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;s15;d14;s8s13;s10;s12;s9s16;s11s17;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s21;s22;/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;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.9464,4.0016,0;-1.732,1.0005,0;4.3408,-.5059,0;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;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 ChEBI194068

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194068.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194068.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194068.sdf

Formula	C₁₇H₁₃O₇
MW	329.29
InChIKey	BWORNNDZQGOKBY-NMFQXICENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.594
PSA	109.36
MR	86.973
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.54866
PM7_Total_Energy_ev	-4331.09711
PM7_Electronic_Energy_ev	-29465.89447
PM7_Dipole_Debye	10.19777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.206
PM7_LUMO_Energy_ev	2.665
PM7_COSMO_Area_square_ang	325.29
PM7_COSMO_Volue_cubic_ang	350.48
PM7_Electron_Affinity_ev	-2.665
PM7_Ionization_Energy_ev	4.206
PM7_Energy_Gap_ev	6.871
PM7_Global_Hardness_ev	3.4355
PM7_Global_Softness_ev	0.2910784456411003
PM7_Chemical_Potential_ev	-0.7705
PM7_Electronigativity_ev	0.7705
PM7_Back_Donation_Energy_ev	-0.858875
PM7_Electrophilicity_ev	0.0864023067966817
OPENEYE_Name	5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-methoxy-4-oxo-chromen-3-olate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OC)[O-])O)OC
Canonical_SMILES	COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)OC
InChI	1/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3/p-1/fC17H13O7/h21h/q-1
InChI_3D	1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3
AuxInfo	1/1/N:17,16,1,2,3,5,4,6,11,10,12,9,8,7,14,15,13,21,22,19,18,24,23,20/F:m/rA:37nCCCCCCCCCCCCCCCCCO-OOOOOOHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;s15;d14;s8s13;s10;s12;s9s16;s11s17;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s21;s22;/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;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.9464,4.0016,0;-1.732,1.0005,0;4.3408,-.5059,0;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;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	ChEBI194068
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194068.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194068.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194068.sdf