CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192768 (106313)

Formula C₁₇H₁₃O₇

MW 329.29

InChIKey MYMGKIQXYXSRIJ-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 -253.31342

PM7_Total_Energy_ev -4331.08575

PM7_Electronic_Energy_ev -29684.8704

PM7_Dipole_Debye 9.70521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.2

PM7_LUMO_Energy_ev 2.676

PM7_COSMO_Area_square_ang 325.67

PM7_COSMO_Volue_cubic_ang 351.92

PM7_Electron_Affinity_ev -2.676

PM7_Ionization_Energy_ev 4.2

PM7_Energy_Gap_ev 6.876

PM7_Global_Hardness_ev 3.438

PM7_Global_Softness_ev 0.29086678301337987

PM7_Chemical_Potential_ev -0.762

PM7_Electronigativity_ev 0.762

PM7_Back_Donation_Energy_ev -0.8595

PM7_Electrophilicity_ev 0.08444502617801047

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

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

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

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

AuxInfo 1/1/N:17,16,1,2,3,5,4,6,11,9,12,10,8,7,14,15,13,21,22,19,18,24,23,20/F:m/rA:37nCCCCCCCCCCCCCCCCCO-OOOOOOHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;s15;d14;s8s13;s9;s12;s10s16;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;7.8206,1.4931,0;-1.732,1.0005,0;4.3408,-.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;.8675,-1.4978,0;6.9541,.9939,0;-.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;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.9475,3.5016,0;1.3004,-1.748,0;

Duplicates ChEBI192768

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192768.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192768.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192768.sdf

Formula	C₁₇H₁₃O₇
MW	329.29
InChIKey	MYMGKIQXYXSRIJ-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	-253.31342
PM7_Total_Energy_ev	-4331.08575
PM7_Electronic_Energy_ev	-29684.8704
PM7_Dipole_Debye	9.70521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.2
PM7_LUMO_Energy_ev	2.676
PM7_COSMO_Area_square_ang	325.67
PM7_COSMO_Volue_cubic_ang	351.92
PM7_Electron_Affinity_ev	-2.676
PM7_Ionization_Energy_ev	4.2
PM7_Energy_Gap_ev	6.876
PM7_Global_Hardness_ev	3.438
PM7_Global_Softness_ev	0.29086678301337987
PM7_Chemical_Potential_ev	-0.762
PM7_Electronigativity_ev	0.762
PM7_Back_Donation_Energy_ev	-0.8595
PM7_Electrophilicity_ev	0.08444502617801047
OPENEYE_Name	5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-4-oxo-chromen-3-olate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OC)[O-])OC)O
Canonical_SMILES	COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OC)O
InChI	1/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)12(5-8)23-2/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)8-3-4-10(18)12(5-8)23-2/h3-7,18-19,21H,1-2H3
AuxInfo	1/1/N:17,16,1,2,3,5,4,6,11,9,12,10,8,7,14,15,13,21,22,19,18,24,23,20/F:m/rA:37nCCCCCCCCCCCCCCCCCO-OOOOOOHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;s15;d14;s8s13;s9;s12;s10s16;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;7.8206,1.4931,0;-1.732,1.0005,0;4.3408,-.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;.8675,-1.4978,0;6.9541,.9939,0;-.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;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.9475,3.5016,0;1.3004,-1.748,0;
Duplicates	ChEBI192768
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192768.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192768.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192768.sdf