CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193301 (2535789)

Formula C₁₈H₂₀O₆

MW 332.35

InChIKey QJSKBYZQDZFKST-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.29

logP 0.8813

PSA 100.13

MR 86.0474

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.65864

PM7_Total_Energy_ev -4251.69549

PM7_Electronic_Energy_ev -32596.47652

PM7_Dipole_Debye 2.1016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.676

PM7_LUMO_Energy_ev -0.476

PM7_COSMO_Area_square_ang 329.79

PM7_COSMO_Volue_cubic_ang 394.44

PM7_Electron_Affinity_ev 0.476

PM7_Ionization_Energy_ev 9.676

PM7_Energy_Gap_ev 9.2

PM7_Global_Hardness_ev 4.6

PM7_Global_Softness_ev 0.21739130434782608

PM7_Chemical_Potential_ev -5.076

PM7_Electronigativity_ev 5.076

PM7_Back_Donation_Energy_ev -1.15

PM7_Electrophilicity_ev 2.8006278260869566

OPENEYE_Name (5~{R},6~{R},7~{S},8~{R})-6,7,8-trihydroxy-5-methoxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one

SMILES c1ccc(cc1)CCc2cc(=O)c3c(o2)C(C(C(C3OC)O)O)O

Canonical_SMILES CO[C@H]1[C@H](O)[C@H](O)[C@H](c2c1c(=O)cc(o2)CCc1ccccc1)O

InChI 1/C18H20O6/c1-23-17-13-12(19)9-11(8-7-10-5-3-2-4-6-10)24-18(13)16(22)14(20)15(17)21/h2-6,9,14-17,20-22H,7-8H2,1H3

InChI_3D 1S/C18H20O6/c1-23-17-13-12(19)9-11(8-7-10-5-3-2-4-6-10)24-18(13)16(22)14(20)15(17)21/h2-6,9,14-17,20-22H,7-8H2,1H3/t14-,15+,16+,17+/m0/s1

AuxInfo 1/0/N:16,1,2,3,4,5,17,18,7,6,10,11,8,15,14,13,12,9,19,23,22,21,24,20/E:(3,4)(5,6)/rA:44cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;d7;s7s8;s8;s9;s12;s13s14;;s6;s10s17;d11;s9s10;s13;s14;s15;s12s16;s1;s2;s3;s4;s5;s7;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s21;s22;s23;/rC:7.8224,3.4985,0;7.8229,2.4984,0;6.9589,4.003,0;6.9512,1.9979,0;6.0872,3.5024,0;6.079,2.4973,0;3.4761,-.0036,0;1.736,-.0012,0;1.7374,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;.868,-.4978,0;.868,1.5138,0;;0,1.0057,0;2.6322,-2.6073,0;5.2118,1.9994,0;4.3446,1.5014,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.2599,2.8519,0;-.5954,-1.6456,0;-1.7228,.6984,0;1.9907,-1.8402,0;8.256,3.7475,0;8.2557,2.248,0;6.9608,4.503,0;6.9515,1.4979,0;5.6556,3.7547,0;3.9084,-.2548,0;.5468,-.881,0;1.19,1.8963,0;-.4925,.0863,0;-.1729,1.4749,0;2.2486,-2.9281,0;3.0157,-2.2866,0;2.9529,-2.9909,0;5.4608,1.5658,0;4.9628,2.4329,0;4.0956,1.935,0;4.5936,1.0678,0;-.0899,3.3221,0;-1.0876,-1.7334,0;-2.045,1.0808,0;

Duplicates CHEMBL5193301

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193301.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193301.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193301.sdf

Formula	C₁₈H₂₀O₆
MW	332.35
InChIKey	QJSKBYZQDZFKST-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.29
logP	0.8813
PSA	100.13
MR	86.0474
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.65864
PM7_Total_Energy_ev	-4251.69549
PM7_Electronic_Energy_ev	-32596.47652
PM7_Dipole_Debye	2.1016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.676
PM7_LUMO_Energy_ev	-0.476
PM7_COSMO_Area_square_ang	329.79
PM7_COSMO_Volue_cubic_ang	394.44
PM7_Electron_Affinity_ev	0.476
PM7_Ionization_Energy_ev	9.676
PM7_Energy_Gap_ev	9.2
PM7_Global_Hardness_ev	4.6
PM7_Global_Softness_ev	0.21739130434782608
PM7_Chemical_Potential_ev	-5.076
PM7_Electronigativity_ev	5.076
PM7_Back_Donation_Energy_ev	-1.15
PM7_Electrophilicity_ev	2.8006278260869566
OPENEYE_Name	(5~{R},6~{R},7~{S},8~{R})-6,7,8-trihydroxy-5-methoxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one
SMILES	c1ccc(cc1)CCc2cc(=O)c3c(o2)C(C(C(C3OC)O)O)O
Canonical_SMILES	CO[C@H]1[C@H](O)[C@H](O)[C@H](c2c1c(=O)cc(o2)CCc1ccccc1)O
InChI	1/C18H20O6/c1-23-17-13-12(19)9-11(8-7-10-5-3-2-4-6-10)24-18(13)16(22)14(20)15(17)21/h2-6,9,14-17,20-22H,7-8H2,1H3
InChI_3D	1S/C18H20O6/c1-23-17-13-12(19)9-11(8-7-10-5-3-2-4-6-10)24-18(13)16(22)14(20)15(17)21/h2-6,9,14-17,20-22H,7-8H2,1H3/t14-,15+,16+,17+/m0/s1
AuxInfo	1/0/N:16,1,2,3,4,5,17,18,7,6,10,11,8,15,14,13,12,9,19,23,22,21,24,20/E:(3,4)(5,6)/rA:44cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;d7;s7s8;s8;s9;s12;s13s14;;s6;s10s17;d11;s9s10;s13;s14;s15;s12s16;s1;s2;s3;s4;s5;s7;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s21;s22;s23;/rC:7.8224,3.4985,0;7.8229,2.4984,0;6.9589,4.003,0;6.9512,1.9979,0;6.0872,3.5024,0;6.079,2.4973,0;3.4761,-.0036,0;1.736,-.0012,0;1.7374,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;.868,-.4978,0;.868,1.5138,0;;0,1.0057,0;2.6322,-2.6073,0;5.2118,1.9994,0;4.3446,1.5014,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.2599,2.8519,0;-.5954,-1.6456,0;-1.7228,.6984,0;1.9907,-1.8402,0;8.256,3.7475,0;8.2557,2.248,0;6.9608,4.503,0;6.9515,1.4979,0;5.6556,3.7547,0;3.9084,-.2548,0;.5468,-.881,0;1.19,1.8963,0;-.4925,.0863,0;-.1729,1.4749,0;2.2486,-2.9281,0;3.0157,-2.2866,0;2.9529,-2.9909,0;5.4608,1.5658,0;4.9628,2.4329,0;4.0956,1.935,0;4.5936,1.0678,0;-.0899,3.3221,0;-1.0876,-1.7334,0;-2.045,1.0808,0;
Duplicates	CHEMBL5193301
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193301.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193301.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193301.sdf