CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199135 (2542075)

Formula C₂₁H₁₈N₂O₆

MW 394.38

InChIKey FXUHBSMIUBANSP-MPIMZMORNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 3.8886

PSA 124.52

MR 107.572

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.99245

PM7_Total_Energy_ev -4964.21145

PM7_Electronic_Energy_ev -36937.60623

PM7_Dipole_Debye 7.59224

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 404.57

PM7_COSMO_Volue_cubic_ang 443.75

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 7.439

PM7_Global_Hardness_ev 3.7195

PM7_Global_Softness_ev 0.2688533405027557

PM7_Chemical_Potential_ev -4.8065

PM7_Electronigativity_ev 4.8065

PM7_Back_Donation_Energy_ev -0.929875

PM7_Electrophilicity_ev 3.10558438634225

OPENEYE_Name 7,7-dimethyl-~{N}-[(~{E})-(2,4,5-trihydroxyphenyl)methyleneamino]furo[2,3-f]chromene-2-carboxamide

SMILES c1cc2c(c3c1cc(o3)C(=O)NN=Cc4cc(c(cc4O)O)O)C=CC(O2)(C)C

Canonical_SMILES O=C(c1cc2c(o1)c1C=CC(Oc1cc2)(C)C)N/N=C/c1cc(O)c(cc1O)O

InChI 1/C21H18N2O6/c1-21(2)6-5-13-17(29-21)4-3-11-8-18(28-19(11)13)20(27)23-22-10-12-7-15(25)16(26)9-14(12)24/h3-10,24-26H,1-2H3,(H,23,27)/f/h23H

InChI_3D 1S/C21H18N2O6/c1-21(2)6-5-13-17(29-21)4-3-11-8-18(28-19(11)13)20(27)23-22-10-12-7-15(25)16(26)9-14(12)24/h3-10,24-26H,1-2H3,(H,23,27)/b22-10+

AuxInfo 1/1/N:20,21,1,2,15,16,4,3,5,17,6,8,7,12,11,13,10,14,9,18,19,22,23,28,27,29,24,25,26/E:(1,2)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1s3;;d4;d6s7;s2d7;s4;d5s8;s5d11;d3;s7;d15;s8;s14;s16;s19;s19;w17;s18s22;d18;s9s14;s10s19;s11;s12;s13;s1;s2;s3;s4;s5;s15;s16;s17;s20;s20;s20;s21;s21;s21;s23;s27;s28;s29;/rC:3.4748,.0022,0;2.6038,-.4989,0;4.224,1.6775,0;3.8311,7.7946,0;5.8363,7.7912,0;3.4726,1.0054,0;1.7358,1.0056,0;4.3309,6.9284,0;2.6012,1.5124,0;1.7371,0,0;4.3365,8.6635,0;5.3309,6.9223,0;5.3417,8.6662,0;3.817,2.5999,0;.8679,1.5134,0;0,1.0056,0;3.8281,6.064,0;4.3198,3.4643,0;;-.5954,-1.6456,0;-1.7237,.3023,0;4.3253,5.1964,0;3.8226,4.3319,0;5.3198,3.4611,0;2.814,2.4976,0;.8679,-.4978,0;3.8367,9.5297,0;5.8269,6.054,0;5.8444,9.5306,0;3.9079,-.2477,0;2.6037,-.9989,0;4.7127,1.5719,0;3.3311,7.7955,0;6.3363,7.7881,0;.8679,2.0134,0;-.4337,1.2543,0;3.3281,6.0656,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;-.7655,-2.1158,0;-1.8101,-.1902,0;-2.2162,.3886,0;-1.6373,.7947,0;3.3226,4.3335,0;3.3367,9.5298,0;6.3268,6.0516,0;5.5958,9.9645,0;

Duplicates CHEMBL5199135

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199135.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199135.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199135.sdf

Formula	C₂₁H₁₈N₂O₆
MW	394.38
InChIKey	FXUHBSMIUBANSP-MPIMZMORNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	3.8886
PSA	124.52
MR	107.572
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.99245
PM7_Total_Energy_ev	-4964.21145
PM7_Electronic_Energy_ev	-36937.60623
PM7_Dipole_Debye	7.59224
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	404.57
PM7_COSMO_Volue_cubic_ang	443.75
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	7.439
PM7_Global_Hardness_ev	3.7195
PM7_Global_Softness_ev	0.2688533405027557
PM7_Chemical_Potential_ev	-4.8065
PM7_Electronigativity_ev	4.8065
PM7_Back_Donation_Energy_ev	-0.929875
PM7_Electrophilicity_ev	3.10558438634225
OPENEYE_Name	7,7-dimethyl-~{N}-[(~{E})-(2,4,5-trihydroxyphenyl)methyleneamino]furo[2,3-f]chromene-2-carboxamide
SMILES	c1cc2c(c3c1cc(o3)C(=O)NN=Cc4cc(c(cc4O)O)O)C=CC(O2)(C)C
Canonical_SMILES	O=C(c1cc2c(o1)c1C=CC(Oc1cc2)(C)C)N/N=C/c1cc(O)c(cc1O)O
InChI	1/C21H18N2O6/c1-21(2)6-5-13-17(29-21)4-3-11-8-18(28-19(11)13)20(27)23-22-10-12-7-15(25)16(26)9-14(12)24/h3-10,24-26H,1-2H3,(H,23,27)/f/h23H
InChI_3D	1S/C21H18N2O6/c1-21(2)6-5-13-17(29-21)4-3-11-8-18(28-19(11)13)20(27)23-22-10-12-7-15(25)16(26)9-14(12)24/h3-10,24-26H,1-2H3,(H,23,27)/b22-10+
AuxInfo	1/1/N:20,21,1,2,15,16,4,3,5,17,6,8,7,12,11,13,10,14,9,18,19,22,23,28,27,29,24,25,26/E:(1,2)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1s3;;d4;d6s7;s2d7;s4;d5s8;s5d11;d3;s7;d15;s8;s14;s16;s19;s19;w17;s18s22;d18;s9s14;s10s19;s11;s12;s13;s1;s2;s3;s4;s5;s15;s16;s17;s20;s20;s20;s21;s21;s21;s23;s27;s28;s29;/rC:3.4748,.0022,0;2.6038,-.4989,0;4.224,1.6775,0;3.8311,7.7946,0;5.8363,7.7912,0;3.4726,1.0054,0;1.7358,1.0056,0;4.3309,6.9284,0;2.6012,1.5124,0;1.7371,0,0;4.3365,8.6635,0;5.3309,6.9223,0;5.3417,8.6662,0;3.817,2.5999,0;.8679,1.5134,0;0,1.0056,0;3.8281,6.064,0;4.3198,3.4643,0;;-.5954,-1.6456,0;-1.7237,.3023,0;4.3253,5.1964,0;3.8226,4.3319,0;5.3198,3.4611,0;2.814,2.4976,0;.8679,-.4978,0;3.8367,9.5297,0;5.8269,6.054,0;5.8444,9.5306,0;3.9079,-.2477,0;2.6037,-.9989,0;4.7127,1.5719,0;3.3311,7.7955,0;6.3363,7.7881,0;.8679,2.0134,0;-.4337,1.2543,0;3.3281,6.0656,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;-.7655,-2.1158,0;-1.8101,-.1902,0;-2.2162,.3886,0;-1.6373,.7947,0;3.3226,4.3335,0;3.3367,9.5298,0;6.3268,6.0516,0;5.5958,9.9645,0;
Duplicates	CHEMBL5199135
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199135.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199135.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199135.sdf