CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109045 (9691)

Formula C₁₉H₂₀O₇

MW 360.36

InChIKey SHIUJCRFHIXGCI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 2.9629

PSA 127.45

MR 96.6435

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.37497

PM7_Total_Energy_ev -4670.39133

PM7_Electronic_Energy_ev -35565.66728

PM7_Dipole_Debye 4.20275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.624

PM7_LUMO_Energy_ev -0.57

PM7_COSMO_Area_square_ang 365.27

PM7_COSMO_Volue_cubic_ang 415.49

PM7_Electron_Affinity_ev 0.57

PM7_Ionization_Energy_ev 8.624

PM7_Energy_Gap_ev 8.054

PM7_Global_Hardness_ev 4.027

PM7_Global_Softness_ev 0.24832381425378694

PM7_Chemical_Potential_ev -4.597

PM7_Electronigativity_ev 4.597

PM7_Back_Donation_Energy_ev -1.00675

PM7_Electrophilicity_ev 2.6238402036255275

OPENEYE_Name (2,4-dihydroxy-5-methoxy-phenyl)-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone

SMILES c1c(c(cc(c1OC)O)O)C(=O)c2c(cc(c(c2O)CC=C(C)C)O)O

Canonical_SMILES COc1cc(c(cc1O)O)C(=O)c1c(O)cc(c(c1O)CC=C(C)C)O

InChI 1/C19H20O7/c1-9(2)4-5-10-12(20)8-15(23)17(18(10)24)19(25)11-6-16(26-3)14(22)7-13(11)21/h4,6-8,20-24H,5H2,1-3H3

InChI_3D 1S/C19H20O7/c1-9(2)4-5-10-12(20)8-15(23)17(18(10)24)19(25)11-6-16(26-3)14(22)7-13(11)21/h4,6-8,20-24H,5H2,1-3H3

AuxInfo 1/0/N:16,17,18,13,19,1,2,3,15,6,4,10,8,11,9,7,5,12,14,23,21,24,22,25,20,26/E:(1,2)/rA:46nCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;s1;d2s4;d3s5;s3d6;s2d7;d5s6;;s4s5;d13;s15;s15;;s6s13;d14;s8;s9;s10;s11;s12;s7s18;s1;s2;s3;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s22;s23;s24;s25;/rC:-.8675,.4975,0;.8675,1.5027,0;-2.6011,-2.2448,0;;-.866,-2.25,0;-1.738,-3.75,0;-.8675,1.5027,0;.8675,.4975,0;-1.7351,-1.7448,0;-2.607,-3.2448,0;0,2.0104,0;-.8631,-3.2551,0;-1.7498,-5.75,0;0,-1.75,0;-2.6187,-6.2448,0;-2.6246,-7.2448,0;-3.4818,-5.7397,0;-2.3886,3.3732,0;-1.7439,-4.75,0;.866,-2.25,0;1.7328,-.0038,0;-1.7336,-.7448,0;-3.4752,-3.741,0;0,3.0104,0;.0015,-3.7577,0;-2.3856,2.3732,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.0334,-1.9935,0;-1.3182,-6.0025,0;-2.1246,-7.2478,0;-3.1246,-7.2419,0;-2.6276,-7.7448,0;-3.7343,-6.1713,0;-3.2292,-5.3082,0;-3.9133,-5.4872,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-1.2439,-4.7529,0;-2.2438,-4.747,0;2.1662,.2456,0;-2.1662,-.4942,0;-3.4774,-4.241,0;.433,3.2604,0;.4352,-3.509,0;

Duplicates CHEMBL109045

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109045.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109045.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109045.sdf

Formula	C₁₉H₂₀O₇
MW	360.36
InChIKey	SHIUJCRFHIXGCI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	2.9629
PSA	127.45
MR	96.6435
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.37497
PM7_Total_Energy_ev	-4670.39133
PM7_Electronic_Energy_ev	-35565.66728
PM7_Dipole_Debye	4.20275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.624
PM7_LUMO_Energy_ev	-0.57
PM7_COSMO_Area_square_ang	365.27
PM7_COSMO_Volue_cubic_ang	415.49
PM7_Electron_Affinity_ev	0.57
PM7_Ionization_Energy_ev	8.624
PM7_Energy_Gap_ev	8.054
PM7_Global_Hardness_ev	4.027
PM7_Global_Softness_ev	0.24832381425378694
PM7_Chemical_Potential_ev	-4.597
PM7_Electronigativity_ev	4.597
PM7_Back_Donation_Energy_ev	-1.00675
PM7_Electrophilicity_ev	2.6238402036255275
OPENEYE_Name	(2,4-dihydroxy-5-methoxy-phenyl)-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone
SMILES	c1c(c(cc(c1OC)O)O)C(=O)c2c(cc(c(c2O)CC=C(C)C)O)O
Canonical_SMILES	COc1cc(c(cc1O)O)C(=O)c1c(O)cc(c(c1O)CC=C(C)C)O
InChI	1/C19H20O7/c1-9(2)4-5-10-12(20)8-15(23)17(18(10)24)19(25)11-6-16(26-3)14(22)7-13(11)21/h4,6-8,20-24H,5H2,1-3H3
InChI_3D	1S/C19H20O7/c1-9(2)4-5-10-12(20)8-15(23)17(18(10)24)19(25)11-6-16(26-3)14(22)7-13(11)21/h4,6-8,20-24H,5H2,1-3H3
AuxInfo	1/0/N:16,17,18,13,19,1,2,3,15,6,4,10,8,11,9,7,5,12,14,23,21,24,22,25,20,26/E:(1,2)/rA:46nCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;s1;d2s4;d3s5;s3d6;s2d7;d5s6;;s4s5;d13;s15;s15;;s6s13;d14;s8;s9;s10;s11;s12;s7s18;s1;s2;s3;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s22;s23;s24;s25;/rC:-.8675,.4975,0;.8675,1.5027,0;-2.6011,-2.2448,0;;-.866,-2.25,0;-1.738,-3.75,0;-.8675,1.5027,0;.8675,.4975,0;-1.7351,-1.7448,0;-2.607,-3.2448,0;0,2.0104,0;-.8631,-3.2551,0;-1.7498,-5.75,0;0,-1.75,0;-2.6187,-6.2448,0;-2.6246,-7.2448,0;-3.4818,-5.7397,0;-2.3886,3.3732,0;-1.7439,-4.75,0;.866,-2.25,0;1.7328,-.0038,0;-1.7336,-.7448,0;-3.4752,-3.741,0;0,3.0104,0;.0015,-3.7577,0;-2.3856,2.3732,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.0334,-1.9935,0;-1.3182,-6.0025,0;-2.1246,-7.2478,0;-3.1246,-7.2419,0;-2.6276,-7.7448,0;-3.7343,-6.1713,0;-3.2292,-5.3082,0;-3.9133,-5.4872,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-1.2439,-4.7529,0;-2.2438,-4.747,0;2.1662,.2456,0;-2.1662,-.4942,0;-3.4774,-4.241,0;.433,3.2604,0;.4352,-3.509,0;
Duplicates	CHEMBL109045
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109045.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109045.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109045.sdf