CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194065 (107403)

Formula C₁₆H₁₁O₈

MW 331.26

InChIKey BDZXSHDKBKYQKJ-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 -0.44

logP 1.9966

PSA 140.59

MR 84.527

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.81739

PM7_Total_Energy_ev -4476.67544

PM7_Electronic_Energy_ev -29831.1127

PM7_Dipole_Debye 13.55193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.616

PM7_LUMO_Energy_ev 1.809

PM7_COSMO_Area_square_ang 315.9

PM7_COSMO_Volue_cubic_ang 342.19

PM7_Electron_Affinity_ev -1.809

PM7_Ionization_Energy_ev 4.616

PM7_Energy_Gap_ev 6.425

PM7_Global_Hardness_ev 3.2125

PM7_Global_Softness_ev 0.311284046692607

PM7_Chemical_Potential_ev -1.4035

PM7_Electronigativity_ev 1.4035

PM7_Back_Donation_Energy_ev -0.803125

PM7_Electrophilicity_ev 0.3065855642023346

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

SMILES c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)OC)[O-])O

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

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

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

AuxInfo 1/1/N:16,1,2,3,4,5,11,7,9,10,8,6,12,14,15,13,17,20,21,22,18,23,24,19/E:(2,3)(9,10)(18,19)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s4d6;s1;d2;s3d4;d9s10;s5;s6;d13s14;;s7;d14;s8s13;s9;s10;s12;s15;s11s16;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;.868,-.4978,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;0,1.0057,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8705,2.5031,0;.8675,-1.4978,0;2.5999,-1.5032,0;2.6052,1.5109,0;5.2151,4.002,0;6.9431,.9928,0;6.9552,3.0005,0;4.3408,-.5059,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;-.4327,-.2506,0;.8678,2.0138,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;4.7819,4.2517,0;7.3774,1.2405,0;6.9563,3.5005,0;4.3394,-1.0059,0;

Duplicates ChEBI194065

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194065.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194065.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194065.sdf

Formula	C₁₆H₁₁O₈
MW	331.26
InChIKey	BDZXSHDKBKYQKJ-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	-0.44
logP	1.9966
PSA	140.59
MR	84.527
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.81739
PM7_Total_Energy_ev	-4476.67544
PM7_Electronic_Energy_ev	-29831.1127
PM7_Dipole_Debye	13.55193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.616
PM7_LUMO_Energy_ev	1.809
PM7_COSMO_Area_square_ang	315.9
PM7_COSMO_Volue_cubic_ang	342.19
PM7_Electron_Affinity_ev	-1.809
PM7_Ionization_Energy_ev	4.616
PM7_Energy_Gap_ev	6.425
PM7_Global_Hardness_ev	3.2125
PM7_Global_Softness_ev	0.311284046692607
PM7_Chemical_Potential_ev	-1.4035
PM7_Electronigativity_ev	1.4035
PM7_Back_Donation_Energy_ev	-0.803125
PM7_Electrophilicity_ev	0.3065855642023346
OPENEYE_Name	3-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-5-olate
SMILES	c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)OC)[O-])O
Canonical_SMILES	COc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O
InChI	1/C16H12O8/c1-23-7-4-8(17)12-11(5-7)24-16(15(22)14(12)21)6-2-9(18)13(20)10(19)3-6/h2-5,17-20,22H,1H3/p-1/fC16H11O8/h17h/q-1
InChI_3D	1S/C16H12O8/c1-23-7-4-8(17)12-11(5-7)24-16(15(22)14(12)21)6-2-9(18)13(20)10(19)3-6/h2-5,17-20,22H,1H3
AuxInfo	1/1/N:16,1,2,3,4,5,11,7,9,10,8,6,12,14,15,13,17,20,21,22,18,23,24,19/E:(2,3)(9,10)(18,19)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s4d6;s1;d2;s3d4;d9s10;s5;s6;d13s14;;s7;d14;s8s13;s9;s10;s12;s15;s11s16;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;.868,-.4978,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;0,1.0057,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8705,2.5031,0;.8675,-1.4978,0;2.5999,-1.5032,0;2.6052,1.5109,0;5.2151,4.002,0;6.9431,.9928,0;6.9552,3.0005,0;4.3408,-.5059,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;-.4327,-.2506,0;.8678,2.0138,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;4.7819,4.2517,0;7.3774,1.2405,0;6.9563,3.5005,0;4.3394,-1.0059,0;
Duplicates	ChEBI194065
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194065.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194065.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194065.sdf