CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194076 (107414)

Formula C₁₉H₁₇O₈

MW 373.34

InChIKey YSXLGTWJLNLXKQ-RCERILIJNA-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 -284.2956

PM7_Total_Energy_ev -4925.34622

PM7_Electronic_Energy_ev -37146.90404

PM7_Dipole_Debye 23.27185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.658

PM7_LUMO_Energy_ev 1.556

PM7_COSMO_Area_square_ang 363.64

PM7_COSMO_Volue_cubic_ang 407

PM7_Electron_Affinity_ev -1.556

PM7_Ionization_Energy_ev 4.658

PM7_Energy_Gap_ev 6.214

PM7_Global_Hardness_ev 3.107

PM7_Global_Softness_ev 0.321853878339234

PM7_Chemical_Potential_ev -1.551

PM7_Electronigativity_ev 1.551

PM7_Back_Donation_Energy_ev -0.77675

PM7_Electrophilicity_ev 0.3871260057933698

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

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

Canonical_SMILES COc1c(OC)cc(cc1OC)c1oc2cc(O)cc(c2c(=O)c1OC)O

InChI 1/C19H18O8/c1-23-13-5-9(6-14(24-2)18(13)25-3)17-19(26-4)16(22)15-11(21)7-10(20)8-12(15)27-17/h5-8,20-21H,1-4H3/p-1/fC19H17O8/h20h/q-1

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

AuxInfo 1/1/N:16,17,18,19,1,2,4,3,5,7,11,8,9,10,6,14,13,12,15,20,23,21,24,25,26,27,22/E:(1,2)(5,6)(13,14)(23,24)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s4;s3d6;s1;d2;d4s6;d9s10;s5;s6;d13s14;;;;;s7;d14;s8s13;s11;s9s16;s10s17;s12s18;s15s19;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3488,4.5014,0;7.8117,1.4882,0;6.9575,4.0005,0;4.3381,-1.5059,0;-.8675,1.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;5.2151,4.002,0;6.9431,.9928,0;6.9552,3.0005,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.736,0;6.4575,4.0016,0;7.4575,3.9993,0;6.9587,4.5005,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;1.3004,-1.748,0;

Duplicates ChEBI194076

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194076.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194076.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194076.sdf

Formula	C₁₉H₁₇O₈
MW	373.34
InChIKey	YSXLGTWJLNLXKQ-RCERILIJNA-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	-284.2956
PM7_Total_Energy_ev	-4925.34622
PM7_Electronic_Energy_ev	-37146.90404
PM7_Dipole_Debye	23.27185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.658
PM7_LUMO_Energy_ev	1.556
PM7_COSMO_Area_square_ang	363.64
PM7_COSMO_Volue_cubic_ang	407
PM7_Electron_Affinity_ev	-1.556
PM7_Ionization_Energy_ev	4.658
PM7_Energy_Gap_ev	6.214
PM7_Global_Hardness_ev	3.107
PM7_Global_Softness_ev	0.321853878339234
PM7_Chemical_Potential_ev	-1.551
PM7_Electronigativity_ev	1.551
PM7_Back_Donation_Energy_ev	-0.77675
PM7_Electrophilicity_ev	0.3871260057933698
OPENEYE_Name	5-hydroxy-3-methoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-7-olate
SMILES	c1c(cc(c(c1OC)OC)OC)c2c(c(=O)c3c(o2)cc(cc3O)[O-])OC
Canonical_SMILES	COc1c(OC)cc(cc1OC)c1oc2cc(O)cc(c2c(=O)c1OC)O
InChI	1/C19H18O8/c1-23-13-5-9(6-14(24-2)18(13)25-3)17-19(26-4)16(22)15-11(21)7-10(20)8-12(15)27-17/h5-8,20-21H,1-4H3/p-1/fC19H17O8/h20h/q-1
InChI_3D	1S/C19H18O8/c1-23-13-5-9(6-14(24-2)18(13)25-3)17-19(26-4)16(22)15-11(21)7-10(20)8-12(15)27-17/h5-8,20-21H,1-4H3
AuxInfo	1/1/N:16,17,18,19,1,2,4,3,5,7,11,8,9,10,6,14,13,12,15,20,23,21,24,25,26,27,22/E:(1,2)(5,6)(13,14)(23,24)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s4;s3d6;s1;d2;d4s6;d9s10;s5;s6;d13s14;;;;;s7;d14;s8s13;s11;s9s16;s10s17;s12s18;s15s19;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3488,4.5014,0;7.8117,1.4882,0;6.9575,4.0005,0;4.3381,-1.5059,0;-.8675,1.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;5.2151,4.002,0;6.9431,.9928,0;6.9552,3.0005,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.736,0;6.4575,4.0016,0;7.4575,3.9993,0;6.9587,4.5005,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;1.3004,-1.748,0;
Duplicates	ChEBI194076
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194076.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194076.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194076.sdf