CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194071 (107409)

Formula C₁₉H₁₇O₈

MW 373.34

InChIKey XNIAWIUYUMBOBR-XBHRTWOHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.9056

PSA 107.59

MR 97.934

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.16652

PM7_Total_Energy_ev -4925.35939

PM7_Electronic_Energy_ev -36680.38764

PM7_Dipole_Debye 9.04511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.295

PM7_LUMO_Energy_ev 2.623

PM7_COSMO_Area_square_ang 368.86

PM7_COSMO_Volue_cubic_ang 408.48

PM7_Electron_Affinity_ev -2.623

PM7_Ionization_Energy_ev 4.295

PM7_Energy_Gap_ev 6.918

PM7_Global_Hardness_ev 3.459

PM7_Global_Softness_ev 0.28910089621277824

PM7_Chemical_Potential_ev -0.836

PM7_Electronigativity_ev 0.836

PM7_Back_Donation_Energy_ev -0.86475

PM7_Electrophilicity_ev 0.10102572997976293

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

SMILES c1c(cc(c(c1OC)OC)OC)c2c(c(=O)c3c(o2)cc(cc3O)OC)[O-]

Canonical_SMILES COc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(OC)c(c(c1)OC)OC

InChI 1/C19H18O8/c1-23-10-7-11(20)15-12(8-10)27-18(17(22)16(15)21)9-5-13(24-2)19(26-4)14(6-9)25-3/h5-8,20,22H,1-4H3/p-1/fC19H17O8/h22h/q-1

InChI_3D 1S/C19H18O8/c1-23-10-7-11(20)15-12(8-10)27-18(17(22)16(15)21)9-5-13(24-2)19(26-4)14(6-9)25-3/h5-8,20,22H,1-4H3

AuxInfo 1/1/N:18,16,17,19,1,2,4,3,5,10,11,7,8,9,6,14,15,13,12,23,21,20,26,24,25,27,22/E:(2,3)(5,6)(13,14)(24,25)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;;;;s15;d14;s7s13;s11;s8s16;s9s17;s10s18;s12s19;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;/rC:4.9944,2.8749,0;5.8584,1.3703,0;.868,1.5138,0;;4.995,1.8749,0;1.736,-.0012,0;1.7374,1.0057,0;5.8661,3.3755,0;6.7301,1.8709,0;0,1.0057,0;.868,-.4978,0;6.7384,2.876,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.9992,4.8749,0;8.4621,1.8617,0;-1.732,1.0005,0;7.6079,4.374,0;4.3408,-.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;5.8655,4.3755,0;7.5935,1.3663,0;-.8675,1.5031,0;7.6056,3.374,0;4.5616,3.1253,0;5.8565,.8703,0;.8678,2.0138,0;-.4327,-.2506,0;4.7494,4.4418,0;5.2489,5.3081,0;4.566,5.1247,0;8.2144,2.2961,0;8.7098,1.4274,0;8.8965,2.1094,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;7.1079,4.3751,0;8.1079,4.3728,0;7.6091,4.874,0;1.3004,-1.748,0;

Duplicates ChEBI194071

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194071.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194071.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194071.sdf

Formula	C₁₉H₁₇O₈
MW	373.34
InChIKey	XNIAWIUYUMBOBR-XBHRTWOHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.9056
PSA	107.59
MR	97.934
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.16652
PM7_Total_Energy_ev	-4925.35939
PM7_Electronic_Energy_ev	-36680.38764
PM7_Dipole_Debye	9.04511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.295
PM7_LUMO_Energy_ev	2.623
PM7_COSMO_Area_square_ang	368.86
PM7_COSMO_Volue_cubic_ang	408.48
PM7_Electron_Affinity_ev	-2.623
PM7_Ionization_Energy_ev	4.295
PM7_Energy_Gap_ev	6.918
PM7_Global_Hardness_ev	3.459
PM7_Global_Softness_ev	0.28910089621277824
PM7_Chemical_Potential_ev	-0.836
PM7_Electronigativity_ev	0.836
PM7_Back_Donation_Energy_ev	-0.86475
PM7_Electrophilicity_ev	0.10102572997976293
OPENEYE_Name	5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-olate
SMILES	c1c(cc(c(c1OC)OC)OC)c2c(c(=O)c3c(o2)cc(cc3O)OC)[O-]
Canonical_SMILES	COc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(OC)c(c(c1)OC)OC
InChI	1/C19H18O8/c1-23-10-7-11(20)15-12(8-10)27-18(17(22)16(15)21)9-5-13(24-2)19(26-4)14(6-9)25-3/h5-8,20,22H,1-4H3/p-1/fC19H17O8/h22h/q-1
InChI_3D	1S/C19H18O8/c1-23-10-7-11(20)15-12(8-10)27-18(17(22)16(15)21)9-5-13(24-2)19(26-4)14(6-9)25-3/h5-8,20,22H,1-4H3
AuxInfo	1/1/N:18,16,17,19,1,2,4,3,5,10,11,7,8,9,6,14,15,13,12,23,21,20,26,24,25,27,22/E:(2,3)(5,6)(13,14)(24,25)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;;;;s15;d14;s7s13;s11;s8s16;s9s17;s10s18;s12s19;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;/rC:4.9944,2.8749,0;5.8584,1.3703,0;.868,1.5138,0;;4.995,1.8749,0;1.736,-.0012,0;1.7374,1.0057,0;5.8661,3.3755,0;6.7301,1.8709,0;0,1.0057,0;.868,-.4978,0;6.7384,2.876,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.9992,4.8749,0;8.4621,1.8617,0;-1.732,1.0005,0;7.6079,4.374,0;4.3408,-.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;5.8655,4.3755,0;7.5935,1.3663,0;-.8675,1.5031,0;7.6056,3.374,0;4.5616,3.1253,0;5.8565,.8703,0;.8678,2.0138,0;-.4327,-.2506,0;4.7494,4.4418,0;5.2489,5.3081,0;4.566,5.1247,0;8.2144,2.2961,0;8.7098,1.4274,0;8.8965,2.1094,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;7.1079,4.3751,0;8.1079,4.3728,0;7.6091,4.874,0;1.3004,-1.748,0;
Duplicates	ChEBI194071
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194071.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194071.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194071.sdf