CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196548 (2539350)

Formula C₁₉H₁₈O₆

MW 342.35

InChIKey XXYUECLIYKLRNX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 3.5985

PSA 96.22

MR 92.8015

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.34174

PM7_Total_Energy_ev -4347.73833

PM7_Electronic_Energy_ev -30308.3478

PM7_Dipole_Debye 4.37992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -1.059

PM7_COSMO_Area_square_ang 365.26

PM7_COSMO_Volue_cubic_ang 388.87

PM7_Electron_Affinity_ev 1.059

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 7.883

PM7_Global_Hardness_ev 3.9415

PM7_Global_Softness_ev 0.2537105163009007

PM7_Chemical_Potential_ev -5.0005

PM7_Electronigativity_ev 5.0005

PM7_Back_Donation_Energy_ev -0.985375

PM7_Electrophilicity_ev 3.172015761765825

OPENEYE_Name (2~{Z})-2-[(4-butoxy-2-hydroxy-phenyl)methylene]-4,6-dihydroxy-benzofuran-3-one

SMILES c1cc(cc(c1C=C2C(=O)c3c(cc(cc3O)O)O2)O)OCCCC

Canonical_SMILES CCCCOc1ccc(c(c1)O)/C=C/1Oc2c(C1=O)c(O)cc(c2)O

InChI 1/C19H18O6/c1-2-3-6-24-13-5-4-11(14(21)10-13)7-17-19(23)18-15(22)8-12(20)9-16(18)25-17/h4-5,7-10,20-22H,2-3,6H2,1H3

InChI_3D 1S/C19H18O6/c1-2-3-6-24-13-5-4-11(14(21)10-13)7-17-19(23)18-15(22)8-12(20)9-16(18)25-17/h4-5,7-10,20-22H,2-3,6H2,1H3/b17-7-

AuxInfo 1/0/N:16,17,18,1,2,19,15,5,3,4,7,10,9,12,11,8,14,6,13,22,24,23,20,25,21/rA:43nCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s6;s2d4;s3d5;s5d6;s4d7;s6;s13;s7w14;;s16;s17;s18;d13;s8s14;s10;s11;s12;s9s19;s1;s2;s3;s4;s5;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;s24;/rC:4.2805,2.2374,0;4.7805,3.1035,0;.868,1.5138,0;6.2857,2.2404,0;;1.736,-.0012,0;4.7858,1.3684,0;1.736,1.0058,0;5.7805,3.1094,0;0,1.0058,0;.868,-.4978,0;5.7909,1.3655,0;2.6938,-.3125,0;3.2858,.5023,0;4.2858,.5024,0;10.2766,3.9955,0;9.2766,3.9911,0;8.2766,3.9866,0;7.2766,3.9821,0;3.0028,-1.2636,0;2.6938,1.3169,0;-.8675,1.5032,0;.8675,-1.4978,0;6.2935,.501,0;6.2766,3.9777,0;3.7805,2.2366,0;4.5292,3.5358,0;.868,2.0138,0;6.7857,2.2434,0;-.4327,-.2506,0;4.5358,.0694,0;10.2788,3.4955,0;10.2743,4.4955,0;10.7766,3.9978,0;9.2743,4.4911,0;9.2788,3.4911,0;8.2744,4.4866,0;8.2788,3.4866,0;7.2744,4.4821,0;7.2788,3.4822,0;-1.2998,1.252,0;1.3004,-1.748,0;6.0448,.0672,0;

Duplicates CHEMBL5196548

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196548.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196548.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196548.sdf

Formula	C₁₉H₁₈O₆
MW	342.35
InChIKey	XXYUECLIYKLRNX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	3.5985
PSA	96.22
MR	92.8015
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.34174
PM7_Total_Energy_ev	-4347.73833
PM7_Electronic_Energy_ev	-30308.3478
PM7_Dipole_Debye	4.37992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-1.059
PM7_COSMO_Area_square_ang	365.26
PM7_COSMO_Volue_cubic_ang	388.87
PM7_Electron_Affinity_ev	1.059
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	7.883
PM7_Global_Hardness_ev	3.9415
PM7_Global_Softness_ev	0.2537105163009007
PM7_Chemical_Potential_ev	-5.0005
PM7_Electronigativity_ev	5.0005
PM7_Back_Donation_Energy_ev	-0.985375
PM7_Electrophilicity_ev	3.172015761765825
OPENEYE_Name	(2~{Z})-2-[(4-butoxy-2-hydroxy-phenyl)methylene]-4,6-dihydroxy-benzofuran-3-one
SMILES	c1cc(cc(c1C=C2C(=O)c3c(cc(cc3O)O)O2)O)OCCCC
Canonical_SMILES	CCCCOc1ccc(c(c1)O)/C=C/1Oc2c(C1=O)c(O)cc(c2)O
InChI	1/C19H18O6/c1-2-3-6-24-13-5-4-11(14(21)10-13)7-17-19(23)18-15(22)8-12(20)9-16(18)25-17/h4-5,7-10,20-22H,2-3,6H2,1H3
InChI_3D	1S/C19H18O6/c1-2-3-6-24-13-5-4-11(14(21)10-13)7-17-19(23)18-15(22)8-12(20)9-16(18)25-17/h4-5,7-10,20-22H,2-3,6H2,1H3/b17-7-
AuxInfo	1/0/N:16,17,18,1,2,19,15,5,3,4,7,10,9,12,11,8,14,6,13,22,24,23,20,25,21/rA:43nCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s6;s2d4;s3d5;s5d6;s4d7;s6;s13;s7w14;;s16;s17;s18;d13;s8s14;s10;s11;s12;s9s19;s1;s2;s3;s4;s5;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;s24;/rC:4.2805,2.2374,0;4.7805,3.1035,0;.868,1.5138,0;6.2857,2.2404,0;;1.736,-.0012,0;4.7858,1.3684,0;1.736,1.0058,0;5.7805,3.1094,0;0,1.0058,0;.868,-.4978,0;5.7909,1.3655,0;2.6938,-.3125,0;3.2858,.5023,0;4.2858,.5024,0;10.2766,3.9955,0;9.2766,3.9911,0;8.2766,3.9866,0;7.2766,3.9821,0;3.0028,-1.2636,0;2.6938,1.3169,0;-.8675,1.5032,0;.8675,-1.4978,0;6.2935,.501,0;6.2766,3.9777,0;3.7805,2.2366,0;4.5292,3.5358,0;.868,2.0138,0;6.7857,2.2434,0;-.4327,-.2506,0;4.5358,.0694,0;10.2788,3.4955,0;10.2743,4.4955,0;10.7766,3.9978,0;9.2743,4.4911,0;9.2788,3.4911,0;8.2744,4.4866,0;8.2788,3.4866,0;7.2744,4.4821,0;7.2788,3.4822,0;-1.2998,1.252,0;1.3004,-1.748,0;6.0448,.0672,0;
Duplicates	CHEMBL5196548
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196548.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196548.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196548.sdf