CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197659 (2540548)

Formula C₁₈H₁₆O₈

MW 360.32

InChIKey BVRHGBHZAQNORL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 2.6026

PSA 118.59

MR 93.465

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.36115

PM7_Total_Energy_ev -4787.32108

PM7_Electronic_Energy_ev -34402.03445

PM7_Dipole_Debye 7.12869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.112

PM7_LUMO_Energy_ev -1.085

PM7_COSMO_Area_square_ang 353.42

PM7_COSMO_Volue_cubic_ang 384.5

PM7_Electron_Affinity_ev 1.085

PM7_Ionization_Energy_ev 9.112

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -5.0985

PM7_Electronigativity_ev 5.0985

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 3.2384081537311573

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

SMILES c1c(cc(c(c1OC)O)OC)c2cc(=O)c3c(o2)cc(c(c3O)OC)O

Canonical_SMILES COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)cc(c(c2O)OC)O

InChI 1/C18H16O8/c1-23-13-4-8(5-14(24-2)16(13)21)11-6-9(19)15-12(26-11)7-10(20)18(25-3)17(15)22/h4-7,20-22H,1-3H3

InChI_3D 1S/C18H16O8/c1-23-13-4-8(5-14(24-2)16(13)21)11-6-9(19)15-12(26-11)7-10(20)18(25-3)17(15)22/h4-7,20-22H,1-3H3

AuxInfo 1/0/N:16,17,18,1,2,13,3,4,15,9,14,6,7,8,5,11,10,12,19,21,23,22,24,25,26,20/E:(1,2)(4,5)(13,14)(23,24)/rA:42nCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;;d3s5;s1;d2;s3;d5;d7s8;d9s10;;s4d13;s5s13;;;;d15;s6s14;s9;s10;s11;s7s16;s8s17;s12s18;s1;s2;s3;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;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;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3488,4.5014,0;7.8117,1.4882,0;-.8639,-1.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;5.2151,4.002,0;6.9431,.9928,0;-.8653,-.5013,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;3.9084,-.2548,0;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;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.9563,3.5005,0;

Duplicates CHEMBL5197659

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197659.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197659.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197659.sdf

Formula	C₁₈H₁₆O₈
MW	360.32
InChIKey	BVRHGBHZAQNORL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	2.6026
PSA	118.59
MR	93.465
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.36115
PM7_Total_Energy_ev	-4787.32108
PM7_Electronic_Energy_ev	-34402.03445
PM7_Dipole_Debye	7.12869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.112
PM7_LUMO_Energy_ev	-1.085
PM7_COSMO_Area_square_ang	353.42
PM7_COSMO_Volue_cubic_ang	384.5
PM7_Electron_Affinity_ev	1.085
PM7_Ionization_Energy_ev	9.112
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-5.0985
PM7_Electronigativity_ev	5.0985
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	3.2384081537311573
OPENEYE_Name	5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-6-methoxy-chromen-4-one
SMILES	c1c(cc(c(c1OC)O)OC)c2cc(=O)c3c(o2)cc(c(c3O)OC)O
Canonical_SMILES	COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)cc(c(c2O)OC)O
InChI	1/C18H16O8/c1-23-13-4-8(5-14(24-2)16(13)21)11-6-9(19)15-12(26-11)7-10(20)18(25-3)17(15)22/h4-7,20-22H,1-3H3
InChI_3D	1S/C18H16O8/c1-23-13-4-8(5-14(24-2)16(13)21)11-6-9(19)15-12(26-11)7-10(20)18(25-3)17(15)22/h4-7,20-22H,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,13,3,4,15,9,14,6,7,8,5,11,10,12,19,21,23,22,24,25,26,20/E:(1,2)(4,5)(13,14)(23,24)/rA:42nCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;;d3s5;s1;d2;s3;d5;d7s8;d9s10;;s4d13;s5s13;;;;d15;s6s14;s9;s10;s11;s7s16;s8s17;s12s18;s1;s2;s3;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;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;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3488,4.5014,0;7.8117,1.4882,0;-.8639,-1.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;5.2151,4.002,0;6.9431,.9928,0;-.8653,-.5013,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;3.9084,-.2548,0;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;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.9563,3.5005,0;
Duplicates	CHEMBL5197659
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197659.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197659.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197659.sdf