CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194827 (2537470)

Formula C₂₁H₁₈N₂O₆

MW 394.38

InChIKey WMLMRGJBMSVLDW-MPIMZMORNA-N

Entry_Date 2023-09-01

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 3.57

logP 3.8886

PSA 124.52

MR 107.572

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.04368

PM7_Total_Energy_ev -4964.0656

PM7_Electronic_Energy_ev -37145.03905

PM7_Dipole_Debye 9.58079

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev -1.201

PM7_COSMO_Area_square_ang 399.13

PM7_COSMO_Volue_cubic_ang 440.58

PM7_Electron_Affinity_ev 1.201

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 7.61

PM7_Global_Hardness_ev 3.805

PM7_Global_Softness_ev 0.2628120893561104

PM7_Chemical_Potential_ev -5.006

PM7_Electronigativity_ev 5.006

PM7_Back_Donation_Energy_ev -0.95125

PM7_Electrophilicity_ev 3.2930402102496714

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

SMILES c1cc2c(c3c1cc(o3)C(=O)NN=Cc4ccc(c(c4O)O)O)C=CC(O2)(C)C

Canonical_SMILES O=C(c1cc2c(o1)c1C=CC(Oc1cc2)(C)C)N/N=C/c1ccc(c(c1O)O)O

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

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

AuxInfo 1/1/N:20,21,2,1,4,3,15,16,5,17,6,8,7,11,10,14,12,13,9,18,19,22,23,27,28,29,24,25,26/E:(1,2)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1s5;;s2;d6s7;s3d7;s4;d8;d11s12;d5;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;3.8349,7.7968,0;2.6038,-.4989,0;4.3339,8.6634,0;4.224,1.6775,0;3.4726,1.0054,0;1.7358,1.0056,0;4.3309,6.9284,0;2.6012,1.5124,0;1.7371,0,0;5.3391,8.6616,0;5.3361,6.9266,0;5.8453,7.7932,0;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;5.8381,9.5283,0;5.832,6.0583,0;6.8453,7.7915,0;3.9079,-.2477,0;3.3349,7.7977,0;2.6037,-.9989,0;4.0841,9.0965,0;4.7127,1.5719,0;.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;5.5876,9.961,0;6.332,6.0559,0;7.0961,8.2241,0;

Duplicates CHEMBL5194827

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194827.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194827.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194827.sdf

Formula	C₂₁H₁₈N₂O₆
MW	394.38
InChIKey	WMLMRGJBMSVLDW-MPIMZMORNA-N
Entry_Date	2023-09-01
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	3.57
logP	3.8886
PSA	124.52
MR	107.572
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.04368
PM7_Total_Energy_ev	-4964.0656
PM7_Electronic_Energy_ev	-37145.03905
PM7_Dipole_Debye	9.58079
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	-1.201
PM7_COSMO_Area_square_ang	399.13
PM7_COSMO_Volue_cubic_ang	440.58
PM7_Electron_Affinity_ev	1.201
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	7.61
PM7_Global_Hardness_ev	3.805
PM7_Global_Softness_ev	0.2628120893561104
PM7_Chemical_Potential_ev	-5.006
PM7_Electronigativity_ev	5.006
PM7_Back_Donation_Energy_ev	-0.95125
PM7_Electrophilicity_ev	3.2930402102496714
OPENEYE_Name	7,7-dimethyl-~{N}-[(~{E})-(2,3,4-trihydroxyphenyl)methyleneamino]furo[2,3-f]chromene-2-carboxamide
SMILES	c1cc2c(c3c1cc(o3)C(=O)NN=Cc4ccc(c(c4O)O)O)C=CC(O2)(C)C
Canonical_SMILES	O=C(c1cc2c(o1)c1C=CC(Oc1cc2)(C)C)N/N=C/c1ccc(c(c1O)O)O
InChI	1/C21H18N2O6/c1-21(2)8-7-13-15(29-21)6-4-11-9-16(28-19(11)13)20(27)23-22-10-12-3-5-14(24)18(26)17(12)25/h3-10,24-26H,1-2H3,(H,23,27)/f/h23H
InChI_3D	1S/C21H18N2O6/c1-21(2)8-7-13-15(29-21)6-4-11-9-16(28-19(11)13)20(27)23-22-10-12-3-5-14(24)18(26)17(12)25/h3-10,24-26H,1-2H3,(H,23,27)/b22-10+
AuxInfo	1/1/N:20,21,2,1,4,3,15,16,5,17,6,8,7,11,10,14,12,13,9,18,19,22,23,27,28,29,24,25,26/E:(1,2)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1s5;;s2;d6s7;s3d7;s4;d8;d11s12;d5;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;3.8349,7.7968,0;2.6038,-.4989,0;4.3339,8.6634,0;4.224,1.6775,0;3.4726,1.0054,0;1.7358,1.0056,0;4.3309,6.9284,0;2.6012,1.5124,0;1.7371,0,0;5.3391,8.6616,0;5.3361,6.9266,0;5.8453,7.7932,0;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;5.8381,9.5283,0;5.832,6.0583,0;6.8453,7.7915,0;3.9079,-.2477,0;3.3349,7.7977,0;2.6037,-.9989,0;4.0841,9.0965,0;4.7127,1.5719,0;.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;5.5876,9.961,0;6.332,6.0559,0;7.0961,8.2241,0;
Duplicates	CHEMBL5194827
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194827.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194827.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194827.sdf