CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197816 (2540713)

Formula C₂₃H₁₅FN₂O₄

MW 402.38

InChIKey CDTZFFAOENGXSO-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.92

logP 4.4595

PSA 91.9

MR 111.069

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.88656

PM7_Total_Energy_ev -5044.54795

PM7_Electronic_Energy_ev -38542.65061

PM7_Dipole_Debye 7.88952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -1.09

PM7_COSMO_Area_square_ang 394.66

PM7_COSMO_Volue_cubic_ang 447.39

PM7_Electron_Affinity_ev 1.09

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -5.127

PM7_Electronigativity_ev 5.127

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 3.2556513500123856

OPENEYE_Name ~{N}-[(~{E})-[2-(4-fluorophenyl)-7-hydroxy-4-oxo-chromen-8-yl]methyleneamino]benzamide

SMILES c1ccc(cc1)C(=O)NN=Cc2c3c(ccc2O)c(=O)cc(o3)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)c1cc(=O)c2c(o1)c(/C=N/NC(=O)c1ccccc1)c(cc2)O

InChI 1/C23H15FN2O4/c24-16-8-6-14(7-9-16)21-12-20(28)17-10-11-19(27)18(22(17)30-21)13-25-26-23(29)15-4-2-1-3-5-15/h1-13,27H,(H,26,29)/f/h26H

InChI_3D 1S/C23H15FN2O4/c24-16-8-6-14(7-9-16)21-12-20(28)17-10-11-19(27)18(22(17)30-21)13-25-26-23(29)15-4-2-1-3-5-15/h1-13,27H,(H,26,29)/b25-13+

AuxInfo 1/1/N:1,2,3,7,8,5,6,10,11,4,9,19,22,12,14,18,13,15,17,21,20,16,23,30,24,25,29,26,27,28/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;s5d6;s4;d7s8;;d13s15;s9d15;s10d11;;s12d19;s13s19;s15;s14;w22;s23s24;d21;d23;s16s20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s22;s25;s29;/rC:-.8662,7.5236,0;.0015,7.0264,0;-1.7335,7.0258,0;.868,-.4978,0;4.344,2.5014,0;5.208,.9968,0;.0019,6.0212,0;-1.7331,6.0206,0;;5.2157,3.002,0;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;-.8655,5.5132,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;6.088,2.5025,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8676,2.5138,0;-.8651,4.5132,0;.0014,3.0135,0;.0011,4.0135,0;2.5999,-1.5032,0;-1.731,4.0129,0;2.6052,1.5109,0;-.8675,1.5031,0;6.9552,3.0005,0;-.8663,8.0236,0;.4341,7.2772,0;-2.1662,7.2763,0;.8677,-.9978,0;3.9112,2.7518,0;5.2061,.4968,0;.4357,5.7726,0;-2.1668,5.7717,0;-.4327,-.2506,0;5.2154,3.502,0;6.5114,1.2451,0;3.9084,-.2548,0;1.3006,2.764,0;.434,4.2636,0;-1.2998,1.2518,0;

Duplicates CHEMBL5197816

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197816.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197816.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197816.sdf

Formula	C₂₃H₁₅FN₂O₄
MW	402.38
InChIKey	CDTZFFAOENGXSO-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.92
logP	4.4595
PSA	91.9
MR	111.069
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.88656
PM7_Total_Energy_ev	-5044.54795
PM7_Electronic_Energy_ev	-38542.65061
PM7_Dipole_Debye	7.88952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-1.09
PM7_COSMO_Area_square_ang	394.66
PM7_COSMO_Volue_cubic_ang	447.39
PM7_Electron_Affinity_ev	1.09
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-5.127
PM7_Electronigativity_ev	5.127
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	3.2556513500123856
OPENEYE_Name	~{N}-[(~{E})-[2-(4-fluorophenyl)-7-hydroxy-4-oxo-chromen-8-yl]methyleneamino]benzamide
SMILES	c1ccc(cc1)C(=O)NN=Cc2c3c(ccc2O)c(=O)cc(o3)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)c1cc(=O)c2c(o1)c(/C=N/NC(=O)c1ccccc1)c(cc2)O
InChI	1/C23H15FN2O4/c24-16-8-6-14(7-9-16)21-12-20(28)17-10-11-19(27)18(22(17)30-21)13-25-26-23(29)15-4-2-1-3-5-15/h1-13,27H,(H,26,29)/f/h26H
InChI_3D	1S/C23H15FN2O4/c24-16-8-6-14(7-9-16)21-12-20(28)17-10-11-19(27)18(22(17)30-21)13-25-26-23(29)15-4-2-1-3-5-15/h1-13,27H,(H,26,29)/b25-13+
AuxInfo	1/1/N:1,2,3,7,8,5,6,10,11,4,9,19,22,12,14,18,13,15,17,21,20,16,23,30,24,25,29,26,27,28/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;s5d6;s4;d7s8;;d13s15;s9d15;s10d11;;s12d19;s13s19;s15;s14;w22;s23s24;d21;d23;s16s20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s22;s25;s29;/rC:-.8662,7.5236,0;.0015,7.0264,0;-1.7335,7.0258,0;.868,-.4978,0;4.344,2.5014,0;5.208,.9968,0;.0019,6.0212,0;-1.7331,6.0206,0;;5.2157,3.002,0;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;-.8655,5.5132,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;6.088,2.5025,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8676,2.5138,0;-.8651,4.5132,0;.0014,3.0135,0;.0011,4.0135,0;2.5999,-1.5032,0;-1.731,4.0129,0;2.6052,1.5109,0;-.8675,1.5031,0;6.9552,3.0005,0;-.8663,8.0236,0;.4341,7.2772,0;-2.1662,7.2763,0;.8677,-.9978,0;3.9112,2.7518,0;5.2061,.4968,0;.4357,5.7726,0;-2.1668,5.7717,0;-.4327,-.2506,0;5.2154,3.502,0;6.5114,1.2451,0;3.9084,-.2548,0;1.3006,2.764,0;.434,4.2636,0;-1.2998,1.2518,0;
Duplicates	CHEMBL5197816
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197816.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197816.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197816.sdf