CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193497 (106828)

Formula C₁₆H₁₂O₉

MW 348.27

InChIKey YCEPPOOTZHNGBH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -0.97

logP 1.7022

PSA 160.82

MR 86.55

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.50401

PM7_Total_Energy_ev -4783.36815

PM7_Electronic_Energy_ev -32912.24523

PM7_Dipole_Debye 6.80516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.759

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 322.92

PM7_COSMO_Volue_cubic_ang 352.53

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 8.759

PM7_Energy_Gap_ev 7.658

PM7_Global_Hardness_ev 3.829

PM7_Global_Softness_ev 0.26116479498563594

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -0.95725

PM7_Electrophilicity_ev 3.1737921128231914

OPENEYE_Name 2-(2,5-dihydroxy-4-methoxy-phenyl)-3,5,6,7-tetrahydroxy-chromen-4-one

SMILES c1c(c(cc(c1O)OC)O)c2c(c(=O)c3c(o2)cc(c(c3O)O)O)O

Canonical_SMILES COc1cc(O)c(cc1O)c1oc2cc(O)c(c(c2c(=O)c1O)O)O

InChI 1/C16H12O9/c1-24-9-3-6(17)5(2-7(9)18)16-15(23)14(22)11-10(25-16)4-8(19)12(20)13(11)21/h2-4,17-21,23H,1H3

InChI_3D 1S/C16H12O9/c1-24-9-3-6(17)5(2-7(9)18)16-15(23)14(22)11-10(25-16)4-8(19)12(20)13(11)21/h2-4,17-21,23H,1H3

AuxInfo 1/0/N:16,1,3,2,4,9,7,8,10,6,5,12,11,14,15,13,21,19,20,23,22,17,24,25,18/rA:37nCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHH/rB:;;d1;;d2s5;s1;s2;d3s4;s3d7;d5;d8s11;s4;s5;d13s14;;d14;s6s13;s7;s8;s9;s11;s12;s15;s10s16;s1;s2;s3;s16;s16;s16;s19;s20;s21;s22;s23;s24;/rC:4.344,2.5014,0;.868,1.5138,0;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;0,1.0057,0;5.208,.9968,0;6.088,2.5025,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.82,2.4985,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2151,4.002,0;-.8675,1.5031,0;5.2042,-.0032,0;.8675,-1.4978,0;-.8653,-.5013,0;4.3408,-.5059,0;6.9552,3.0005,0;3.9112,2.7518,0;.8678,2.0138,0;6.5114,1.2451,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;4.7819,4.2517,0;-1.2998,1.2518,0;5.6363,-.2548,0;1.3004,-1.748,0;-.8646,-1.0013,0;4.3394,-1.0059,0;

Duplicates ChEBI193497

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193497.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193497.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193497.sdf

Formula	C₁₆H₁₂O₉
MW	348.27
InChIKey	YCEPPOOTZHNGBH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-0.97
logP	1.7022
PSA	160.82
MR	86.55
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.50401
PM7_Total_Energy_ev	-4783.36815
PM7_Electronic_Energy_ev	-32912.24523
PM7_Dipole_Debye	6.80516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.759
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	322.92
PM7_COSMO_Volue_cubic_ang	352.53
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	8.759
PM7_Energy_Gap_ev	7.658
PM7_Global_Hardness_ev	3.829
PM7_Global_Softness_ev	0.26116479498563594
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-0.95725
PM7_Electrophilicity_ev	3.1737921128231914
OPENEYE_Name	2-(2,5-dihydroxy-4-methoxy-phenyl)-3,5,6,7-tetrahydroxy-chromen-4-one
SMILES	c1c(c(cc(c1O)OC)O)c2c(c(=O)c3c(o2)cc(c(c3O)O)O)O
Canonical_SMILES	COc1cc(O)c(cc1O)c1oc2cc(O)c(c(c2c(=O)c1O)O)O
InChI	1/C16H12O9/c1-24-9-3-6(17)5(2-7(9)18)16-15(23)14(22)11-10(25-16)4-8(19)12(20)13(11)21/h2-4,17-21,23H,1H3
InChI_3D	1S/C16H12O9/c1-24-9-3-6(17)5(2-7(9)18)16-15(23)14(22)11-10(25-16)4-8(19)12(20)13(11)21/h2-4,17-21,23H,1H3
AuxInfo	1/0/N:16,1,3,2,4,9,7,8,10,6,5,12,11,14,15,13,21,19,20,23,22,17,24,25,18/rA:37nCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHH/rB:;;d1;;d2s5;s1;s2;d3s4;s3d7;d5;d8s11;s4;s5;d13s14;;d14;s6s13;s7;s8;s9;s11;s12;s15;s10s16;s1;s2;s3;s16;s16;s16;s19;s20;s21;s22;s23;s24;/rC:4.344,2.5014,0;.868,1.5138,0;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;0,1.0057,0;5.208,.9968,0;6.088,2.5025,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.82,2.4985,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2151,4.002,0;-.8675,1.5031,0;5.2042,-.0032,0;.8675,-1.4978,0;-.8653,-.5013,0;4.3408,-.5059,0;6.9552,3.0005,0;3.9112,2.7518,0;.8678,2.0138,0;6.5114,1.2451,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;4.7819,4.2517,0;-1.2998,1.2518,0;5.6363,-.2548,0;1.3004,-1.748,0;-.8646,-1.0013,0;4.3394,-1.0059,0;
Duplicates	ChEBI193497
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193497.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193497.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193497.sdf