CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189288 (2531351)

Formula C₁₈H₁₆O₆

MW 328.32

InChIKey GNQDHTYGIIOPOK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.06

logP 2.0326

PSA 84.73

MR 83.127

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.3421

PM7_Total_Energy_ev -4194.51178

PM7_Electronic_Energy_ev -30174.7916

PM7_Dipole_Debye 5.64414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.745

PM7_LUMO_Energy_ev -0.71

PM7_COSMO_Area_square_ang 326.6

PM7_COSMO_Volue_cubic_ang 373.16

PM7_Electron_Affinity_ev 0.71

PM7_Ionization_Energy_ev 8.745

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -4.7275

PM7_Electronigativity_ev 4.7275

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 2.781488021157436

OPENEYE_Name (2~{R},4~{R},5~{R},7~{R})-10-[2-(3-hydroxy-4-methoxy-phenyl)ethyl]-3,6,9-trioxatetracyclo[6.4.0.0^{2,4}.0^{5,7}]dodeca-1(8),10-dien-12-one

SMILES c1cc(c(cc1CCc2cc(=O)c3c(o2)C4C(O4)C5C3O5)O)OC

Canonical_SMILES COc1ccc(cc1O)CCc1cc(=O)c2c(o1)[C@@H]1O[C@@H]1[C@H]1[C@@H]2O1

InChI 1/C18H16O6/c1-21-12-5-3-8(6-10(12)19)2-4-9-7-11(20)13-14(22-9)16-18(24-16)17-15(13)23-17/h3,5-7,15-19H,2,4H2,1H3

InChI_3D 1S/C18H16O6/c1-21-12-5-3-8(6-10(12)19)2-4-9-7-11(20)13-14(22-9)16-18(24-16)17-15(13)23-17/h3,5-7,15-19H,2,4H2,1H3/t15-,16+,17-,18+/m1/s1

AuxInfo 1/0/N:16,17,1,18,2,3,7,4,10,6,11,5,8,9,12,13,14,15,23,19,24,20,21,22/rA:40cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d8;d7;s7s8;s8;s9;s12;s13s14;;s4;s10s17;d11;s9s10;s12s14;s13s15;s6;s5s16;s1;s2;s3;s7;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4619,-2.0063,0;5.194,-2.0088,0;5.1954,-1.0088,0;3.4634,-1.0063,0;4.3272,-2.5075,0;6.0593,-2.51,0;6.0622,-.51,0;6.926,-2.0113,0;6.9275,-1.0113,0;-2.3886,3.3732,0;1.7328,-.0038,0;2.5981,-.505,0;4.3258,-3.5075,0;4.3301,-.5075,0;6.9246,-3.0113,0;6.9289,-.0113,0;0,3.0104,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0286,-2.2556,0;5.8087,-2.9427,0;5.8128,-.0767,0;7.426,-2.012,0;7.4275,-1.012,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;.433,3.2604,0;

Duplicates CHEMBL5189288

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189288.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189288.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189288.sdf

Formula	C₁₈H₁₆O₆
MW	328.32
InChIKey	GNQDHTYGIIOPOK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.06
logP	2.0326
PSA	84.73
MR	83.127
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.3421
PM7_Total_Energy_ev	-4194.51178
PM7_Electronic_Energy_ev	-30174.7916
PM7_Dipole_Debye	5.64414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.745
PM7_LUMO_Energy_ev	-0.71
PM7_COSMO_Area_square_ang	326.6
PM7_COSMO_Volue_cubic_ang	373.16
PM7_Electron_Affinity_ev	0.71
PM7_Ionization_Energy_ev	8.745
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-4.7275
PM7_Electronigativity_ev	4.7275
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	2.781488021157436
OPENEYE_Name	(2~{R},4~{R},5~{R},7~{R})-10-[2-(3-hydroxy-4-methoxy-phenyl)ethyl]-3,6,9-trioxatetracyclo[6.4.0.0^{2,4}.0^{5,7}]dodeca-1(8),10-dien-12-one
SMILES	c1cc(c(cc1CCc2cc(=O)c3c(o2)C4C(O4)C5C3O5)O)OC
Canonical_SMILES	COc1ccc(cc1O)CCc1cc(=O)c2c(o1)[C@@H]1O[C@@H]1[C@H]1[C@@H]2O1
InChI	1/C18H16O6/c1-21-12-5-3-8(6-10(12)19)2-4-9-7-11(20)13-14(22-9)16-18(24-16)17-15(13)23-17/h3,5-7,15-19H,2,4H2,1H3
InChI_3D	1S/C18H16O6/c1-21-12-5-3-8(6-10(12)19)2-4-9-7-11(20)13-14(22-9)16-18(24-16)17-15(13)23-17/h3,5-7,15-19H,2,4H2,1H3/t15-,16+,17-,18+/m1/s1
AuxInfo	1/0/N:16,17,1,18,2,3,7,4,10,6,11,5,8,9,12,13,14,15,23,19,24,20,21,22/rA:40cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d8;d7;s7s8;s8;s9;s12;s13s14;;s4;s10s17;d11;s9s10;s12s14;s13s15;s6;s5s16;s1;s2;s3;s7;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4619,-2.0063,0;5.194,-2.0088,0;5.1954,-1.0088,0;3.4634,-1.0063,0;4.3272,-2.5075,0;6.0593,-2.51,0;6.0622,-.51,0;6.926,-2.0113,0;6.9275,-1.0113,0;-2.3886,3.3732,0;1.7328,-.0038,0;2.5981,-.505,0;4.3258,-3.5075,0;4.3301,-.5075,0;6.9246,-3.0113,0;6.9289,-.0113,0;0,3.0104,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0286,-2.2556,0;5.8087,-2.9427,0;5.8128,-.0767,0;7.426,-2.012,0;7.4275,-1.012,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;.433,3.2604,0;
Duplicates	CHEMBL5189288
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189288.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189288.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189288.sdf