CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194072 (107410)

Formula C₁₆H₁₁O₈

MW 331.26

InChIKey XWTLYULBWZQAAZ-AZTPPXQMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 1.9966

PSA 140.59

MR 84.527

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -303.94858

PM7_Total_Energy_ev -4477.01144

PM7_Electronic_Energy_ev -30268.76703

PM7_Dipole_Debye 16.95648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.787

PM7_LUMO_Energy_ev 1.53

PM7_COSMO_Area_square_ang 311.52

PM7_COSMO_Volue_cubic_ang 339.41

PM7_Electron_Affinity_ev -1.53

PM7_Ionization_Energy_ev 4.787

PM7_Energy_Gap_ev 6.317

PM7_Global_Hardness_ev 3.1585

PM7_Global_Softness_ev 0.3166059838530948

PM7_Chemical_Potential_ev -1.6285

PM7_Electronigativity_ev 1.6285

PM7_Back_Donation_Energy_ev -0.789625

PM7_Electrophilicity_ev 0.4198214738008548

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

SMILES c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(o2)cc(cc3O)[O-])OC

Canonical_SMILES COc1c(oc2c(c1=O)c(O)cc(c2)O)c1cc(O)c(c(c1)O)O

InChI 1/C16H12O8/c1-23-16-14(22)12-8(18)4-7(17)5-11(12)24-15(16)6-2-9(19)13(21)10(20)3-6/h2-5,17-21H,1H3/p-1/fC16H11O8/h17h/q-1

InChI_3D 1S/C16H12O8/c1-23-16-14(22)12-8(18)4-7(17)5-11(12)24-15(16)6-2-9(19)13(21)10(20)3-6/h2-5,17-21H,1H3

AuxInfo 1/1/N:16,1,2,4,3,5,7,11,9,10,8,6,12,14,13,15,17,22,20,21,23,18,24,19/E:(2,3)(9,10)(19,20)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHH/rB:;;;d1s2;;d3s4;s3d6;s1;d2;d4s6;d9s10;s5;s6;d13s14;;s7;d14;s8s13;s9;s10;s11;s12;s15s16;s1;s2;s3;s4;s16;s16;s16;s20;s21;s22;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;4.3381,-1.5059,0;-.8675,1.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2151,4.002,0;6.9431,.9928,0;.8675,-1.4978,0;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;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;4.7819,4.2517,0;7.3774,1.2405,0;1.3004,-1.748,0;6.9563,3.5005,0;

Duplicates ChEBI194072

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194072.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194072.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194072.sdf

Formula	C₁₆H₁₁O₈
MW	331.26
InChIKey	XWTLYULBWZQAAZ-AZTPPXQMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	1.9966
PSA	140.59
MR	84.527
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-303.94858
PM7_Total_Energy_ev	-4477.01144
PM7_Electronic_Energy_ev	-30268.76703
PM7_Dipole_Debye	16.95648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.787
PM7_LUMO_Energy_ev	1.53
PM7_COSMO_Area_square_ang	311.52
PM7_COSMO_Volue_cubic_ang	339.41
PM7_Electron_Affinity_ev	-1.53
PM7_Ionization_Energy_ev	4.787
PM7_Energy_Gap_ev	6.317
PM7_Global_Hardness_ev	3.1585
PM7_Global_Softness_ev	0.3166059838530948
PM7_Chemical_Potential_ev	-1.6285
PM7_Electronigativity_ev	1.6285
PM7_Back_Donation_Energy_ev	-0.789625
PM7_Electrophilicity_ev	0.4198214738008548
OPENEYE_Name	5-hydroxy-3-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-olate
SMILES	c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(o2)cc(cc3O)[O-])OC
Canonical_SMILES	COc1c(oc2c(c1=O)c(O)cc(c2)O)c1cc(O)c(c(c1)O)O
InChI	1/C16H12O8/c1-23-16-14(22)12-8(18)4-7(17)5-11(12)24-15(16)6-2-9(19)13(21)10(20)3-6/h2-5,17-21H,1H3/p-1/fC16H11O8/h17h/q-1
InChI_3D	1S/C16H12O8/c1-23-16-14(22)12-8(18)4-7(17)5-11(12)24-15(16)6-2-9(19)13(21)10(20)3-6/h2-5,17-21H,1H3
AuxInfo	1/1/N:16,1,2,4,3,5,7,11,9,10,8,6,12,14,13,15,17,22,20,21,23,18,24,19/E:(2,3)(9,10)(19,20)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHH/rB:;;;d1s2;;d3s4;s3d6;s1;d2;d4s6;d9s10;s5;s6;d13s14;;s7;d14;s8s13;s9;s10;s11;s12;s15s16;s1;s2;s3;s4;s16;s16;s16;s20;s21;s22;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;4.3381,-1.5059,0;-.8675,1.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2151,4.002,0;6.9431,.9928,0;.8675,-1.4978,0;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;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;4.7819,4.2517,0;7.3774,1.2405,0;1.3004,-1.748,0;6.9563,3.5005,0;
Duplicates	ChEBI194072
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194072.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194072.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194072.sdf