CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196715 (2539530)

Formula C₂₀H₂₀FN₃O₃

MW 369.4

InChIKey MVQMMXIYRLGNNI-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 2.9728

PSA 94.48

MR 101.145

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.7682

PM7_Total_Energy_ev -4636.28058

PM7_Electronic_Energy_ev -35253.89899

PM7_Dipole_Debye 7.17606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.684

PM7_LUMO_Energy_ev -1.552

PM7_COSMO_Area_square_ang 383.31

PM7_COSMO_Volue_cubic_ang 423.6

PM7_Electron_Affinity_ev 1.552

PM7_Ionization_Energy_ev 8.684

PM7_Energy_Gap_ev 7.132

PM7_Global_Hardness_ev 3.566

PM7_Global_Softness_ev 0.28042624789680315

PM7_Chemical_Potential_ev -5.118

PM7_Electronigativity_ev 5.118

PM7_Back_Donation_Energy_ev -0.8915

PM7_Electrophilicity_ev 3.6727319125070106

OPENEYE_Name ~{N}-[(2~{R})-2,3-dihydroxypropyl]-4-(2-fluoroanilino)-6-methyl-quinoline-2-carboxamide

SMILES c1ccc(c(c1)Nc2cc(nc3c2cc(cc3)C)C(=O)NCC(CO)O)F

Canonical_SMILES OC[C@@H](CNC(=O)c1cc(Nc2ccccc2F)c2c(n1)ccc(c2)C)O

InChI 1/C20H20FN3O3/c1-12-6-7-16-14(8-12)18(24-17-5-3-2-4-15(17)21)9-19(23-16)20(27)22-10-13(26)11-25/h2-9,13,25-26H,10-11H2,1H3,(H,22,27)(H,23,24)/f/h22,24H

InChI_3D 1S/C20H20FN3O3/c1-12-6-7-16-14(8-12)18(24-17-5-3-2-4-15(17)21)9-19(23-16)20(27)22-10-13(26)11-25/h2-9,13,25-26H,10-11H2,1H3,(H,22,27)(H,23,24)/t13-/m1/s1

AuxInfo 1/1/N:17,2,1,6,5,3,4,7,8,18,19,10,20,9,14,11,12,13,15,16,27,23,21,22,25,26,24/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s7;s3d7;s4d9;d5;d8s9;d6s12;s8;s15;s10;;;s18s19;s11d15;s12s13;s16s18;d16;s19;s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s19;s20;s22;s23;s25;s26;/rC:5.8441,-2.3932,0;5.8444,-3.3932,0;0,1.0089,0;.8707,1.5185,0;4.9808,-1.8884,0;4.9725,-3.8935,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;4.1004,-3.3938,0;3.4848,1.0014,0;4.3535,1.4968,0;-.8653,-.5013,0;5.2275,2.9921,0;6.9649,3.9829,0;6.0962,3.4875,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3588,2.4968,0;5.2168,.9922,0;7.8335,4.4783,0;5.6008,4.3562,0;3.2331,-3.8916,0;6.2778,-2.1443,0;6.2771,-3.6437,0;-.4338,1.2576,0;.8707,2.0185,0;4.9828,-1.3884,0;4.9727,-4.3935,0;.8712,-.9993,0;3.9121,-.2597,0;-.6147,-.9339,0;-1.2979,-.7519,0;-1.1159,-.0686,0;5.4752,2.5578,0;4.9798,3.4265,0;6.7172,4.4172,0;7.2125,3.5485,0;6.3439,3.0532,0;2.1639,-1.7529,0;3.9271,2.7491,0;7.8362,4.9782,0;5.1008,4.3589,0;

Duplicates CHEMBL5196715

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196715.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196715.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196715.sdf

Formula	C₂₀H₂₀FN₃O₃
MW	369.4
InChIKey	MVQMMXIYRLGNNI-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	2.9728
PSA	94.48
MR	101.145
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.7682
PM7_Total_Energy_ev	-4636.28058
PM7_Electronic_Energy_ev	-35253.89899
PM7_Dipole_Debye	7.17606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.684
PM7_LUMO_Energy_ev	-1.552
PM7_COSMO_Area_square_ang	383.31
PM7_COSMO_Volue_cubic_ang	423.6
PM7_Electron_Affinity_ev	1.552
PM7_Ionization_Energy_ev	8.684
PM7_Energy_Gap_ev	7.132
PM7_Global_Hardness_ev	3.566
PM7_Global_Softness_ev	0.28042624789680315
PM7_Chemical_Potential_ev	-5.118
PM7_Electronigativity_ev	5.118
PM7_Back_Donation_Energy_ev	-0.8915
PM7_Electrophilicity_ev	3.6727319125070106
OPENEYE_Name	~{N}-[(2~{R})-2,3-dihydroxypropyl]-4-(2-fluoroanilino)-6-methyl-quinoline-2-carboxamide
SMILES	c1ccc(c(c1)Nc2cc(nc3c2cc(cc3)C)C(=O)NCC(CO)O)F
Canonical_SMILES	OC[C@@H](CNC(=O)c1cc(Nc2ccccc2F)c2c(n1)ccc(c2)C)O
InChI	1/C20H20FN3O3/c1-12-6-7-16-14(8-12)18(24-17-5-3-2-4-15(17)21)9-19(23-16)20(27)22-10-13(26)11-25/h2-9,13,25-26H,10-11H2,1H3,(H,22,27)(H,23,24)/f/h22,24H
InChI_3D	1S/C20H20FN3O3/c1-12-6-7-16-14(8-12)18(24-17-5-3-2-4-15(17)21)9-19(23-16)20(27)22-10-13(26)11-25/h2-9,13,25-26H,10-11H2,1H3,(H,22,27)(H,23,24)/t13-/m1/s1
AuxInfo	1/1/N:17,2,1,6,5,3,4,7,8,18,19,10,20,9,14,11,12,13,15,16,27,23,21,22,25,26,24/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s7;s3d7;s4d9;d5;d8s9;d6s12;s8;s15;s10;;;s18s19;s11d15;s12s13;s16s18;d16;s19;s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s19;s20;s22;s23;s25;s26;/rC:5.8441,-2.3932,0;5.8444,-3.3932,0;0,1.0089,0;.8707,1.5185,0;4.9808,-1.8884,0;4.9725,-3.8935,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;4.1004,-3.3938,0;3.4848,1.0014,0;4.3535,1.4968,0;-.8653,-.5013,0;5.2275,2.9921,0;6.9649,3.9829,0;6.0962,3.4875,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3588,2.4968,0;5.2168,.9922,0;7.8335,4.4783,0;5.6008,4.3562,0;3.2331,-3.8916,0;6.2778,-2.1443,0;6.2771,-3.6437,0;-.4338,1.2576,0;.8707,2.0185,0;4.9828,-1.3884,0;4.9727,-4.3935,0;.8712,-.9993,0;3.9121,-.2597,0;-.6147,-.9339,0;-1.2979,-.7519,0;-1.1159,-.0686,0;5.4752,2.5578,0;4.9798,3.4265,0;6.7172,4.4172,0;7.2125,3.5485,0;6.3439,3.0532,0;2.1639,-1.7529,0;3.9271,2.7491,0;7.8362,4.9782,0;5.1008,4.3589,0;
Duplicates	CHEMBL5196715
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196715.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196715.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196715.sdf