CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194063 (107401)

Formula C₁₇H₁₃O₇

MW 329.29

InChIKey FMEHGPQTMOPUGM-BVQJTMPCNA-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 -256.78558

PM7_Total_Energy_ev -4331.21511

PM7_Electronic_Energy_ev -30044.21022

PM7_Dipole_Debye 18.5018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.687

PM7_LUMO_Energy_ev 1.722

PM7_COSMO_Area_square_ang 321.1

PM7_COSMO_Volue_cubic_ang 349.09

PM7_Electron_Affinity_ev -1.722

PM7_Ionization_Energy_ev 4.687

PM7_Energy_Gap_ev 6.409

PM7_Global_Hardness_ev 3.2045

PM7_Global_Softness_ev 0.31206116398814165

PM7_Chemical_Potential_ev -1.4825

PM7_Electronigativity_ev 1.4825

PM7_Back_Donation_Energy_ev -0.801125

PM7_Electrophilicity_ev 0.34292498829770635

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

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

Canonical_SMILES COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1OC)O

InChI 1/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3/p-1/fC17H13O7/h18h/q-1

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

AuxInfo 1/1/N:16,17,1,2,3,5,4,6,8,10,12,11,9,7,14,13,15,18,21,22,19,23,24,20/F:m/rA:37nCCCCCCCCCCCCCCCCCO-OOOOOOHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s5;s4d7;s2;s3d10;d5s7;s6;s7;d13s14;;;s8;d14;s9s13;s10;s12;s11s16;s15s17;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s21;s22;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.0895,4.5077,0;4.3381,-1.5059,0;-.8675,1.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9528,2.9942,0;.8675,-1.4978,0;5.2216,4.011,0;4.3408,-.5059,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;6.3379,4.0737,0;5.8412,4.9416,0;6.5235,4.7561,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;7.3841,2.7412,0;1.3004,-1.748,0;

Duplicates ChEBI194063

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194063.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194063.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194063.sdf

Formula	C₁₇H₁₃O₇
MW	329.29
InChIKey	FMEHGPQTMOPUGM-BVQJTMPCNA-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	-256.78558
PM7_Total_Energy_ev	-4331.21511
PM7_Electronic_Energy_ev	-30044.21022
PM7_Dipole_Debye	18.5018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.687
PM7_LUMO_Energy_ev	1.722
PM7_COSMO_Area_square_ang	321.1
PM7_COSMO_Volue_cubic_ang	349.09
PM7_Electron_Affinity_ev	-1.722
PM7_Ionization_Energy_ev	4.687
PM7_Energy_Gap_ev	6.409
PM7_Global_Hardness_ev	3.2045
PM7_Global_Softness_ev	0.31206116398814165
PM7_Chemical_Potential_ev	-1.4825
PM7_Electronigativity_ev	1.4825
PM7_Back_Donation_Energy_ev	-0.801125
PM7_Electrophilicity_ev	0.34292498829770635
OPENEYE_Name	5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-methoxy-4-oxo-chromen-7-olate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)[O-])OC)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1OC)O
InChI	1/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3/p-1/fC17H13O7/h18h/q-1
InChI_3D	1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3
AuxInfo	1/1/N:16,17,1,2,3,5,4,6,8,10,12,11,9,7,14,13,15,18,21,22,19,23,24,20/F:m/rA:37nCCCCCCCCCCCCCCCCCO-OOOOOOHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s5;s4d7;s2;s3d10;d5s7;s6;s7;d13s14;;;s8;d14;s9s13;s10;s12;s11s16;s15s17;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s21;s22;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.0895,4.5077,0;4.3381,-1.5059,0;-.8675,1.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9528,2.9942,0;.8675,-1.4978,0;5.2216,4.011,0;4.3408,-.5059,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;6.3379,4.0737,0;5.8412,4.9416,0;6.5235,4.7561,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;7.3841,2.7412,0;1.3004,-1.748,0;
Duplicates	ChEBI194063
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194063.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194063.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194063.sdf