CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197815 (2540712)

Formula C₁₉H₁₉FN₄O₃

MW 370.38

InChIKey JCAZKONRMAYOEQ-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 2.3678

PSA 107.37

MR 98.9395

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.10666

PM7_Total_Energy_ev -4685.92024

PM7_Electronic_Energy_ev -35345.34393

PM7_Dipole_Debye 5.55461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -1.844

PM7_COSMO_Area_square_ang 379.76

PM7_COSMO_Volue_cubic_ang 417.53

PM7_Electron_Affinity_ev 1.844

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 7.018

PM7_Global_Hardness_ev 3.509

PM7_Global_Softness_ev 0.28498147620404674

PM7_Chemical_Potential_ev -5.353

PM7_Electronigativity_ev 5.353

PM7_Back_Donation_Energy_ev -0.87725

PM7_Electrophilicity_ev 4.083016386434882

OPENEYE_Name ~{N}-[(2~{R})-2,3-dihydroxypropyl]-4-(2-fluoroanilino)-6-methyl-1,7-naphthyridine-2-carboxamide

SMILES c1ccc(c(c1)Nc2cc(nc3c2cc(nc3)C)C(=O)NCC(CO)O)F

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

InChI 1/C19H19FN4O3/c1-11-6-13-16(23-15-5-3-2-4-14(15)20)7-17(24-18(13)9-21-11)19(27)22-8-12(26)10-25/h2-7,9,12,25-26H,8,10H2,1H3,(H,22,27)(H,23,24)/f/h22-23H

InChI_3D 1S/C19H19FN4O3/c1-11-6-13-16(23-15-5-3-2-4-14(15)20)7-17(24-18(13)9-21-11)19(27)22-8-12(26)10-25/h2-7,9,12,25-26H,8,10H2,1H3,(H,22,27)(H,23,24)/t12-/m1/s1

AuxInfo 1/1/N:16,2,1,4,3,5,6,17,7,18,14,19,8,12,10,11,13,9,15,27,20,23,22,21,25,26,24/F:m/rA:46cCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d7s8;d3;d6s8;d4s10;s6;s5;s13;s14;;;s17s18;s7d14;s9d13;s10s11;s15s17;d15;s18;s19;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s18;s18;s19;s22;s23;s25;s26;/rC:2.3636,-2.3859,0;2.3639,-3.3859,0;1.5003,-1.8811,0;1.492,-3.8862,0;-2.6098,-.492,0;;-2.6098,1.5258,0;-1.7434,.0073,0;-1.7391,1.0162,0;.6285,-2.3814,0;-.8766,-.498,0;.6199,-3.3865,0;.0043,1.0087,0;-3.4805,.0073,0;.873,1.5041,0;-4.3458,-.494,0;1.747,2.9994,0;3.4844,3.9902,0;2.6157,3.4948,0;-3.4805,1.0162,0;-.868,1.5198,0;-.8822,-1.498,0;.8783,2.5041,0;1.7363,.9995,0;4.353,4.4856,0;2.1203,4.3635,0;-.2474,-3.8843,0;2.7973,-2.137,0;2.7966,-3.6364,0;1.5023,-1.3811,0;1.4922,-4.3862,0;-2.6093,-.992,0;.4316,-.2524,0;-2.6098,2.0258,0;-4.0952,-.9266,0;-4.5964,-.0613,0;-4.7784,-.7446,0;1.9947,2.5651,0;1.4993,3.4338,0;3.2367,4.4245,0;3.732,3.5558,0;2.8634,3.0605,0;-1.3166,-1.7456,0;.4466,2.7564,0;4.3557,4.9855,0;1.6203,4.3662,0;

Duplicates CHEMBL5197815

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197815.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197815.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197815.sdf

Formula	C₁₉H₁₉FN₄O₃
MW	370.38
InChIKey	JCAZKONRMAYOEQ-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	2.3678
PSA	107.37
MR	98.9395
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.10666
PM7_Total_Energy_ev	-4685.92024
PM7_Electronic_Energy_ev	-35345.34393
PM7_Dipole_Debye	5.55461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-1.844
PM7_COSMO_Area_square_ang	379.76
PM7_COSMO_Volue_cubic_ang	417.53
PM7_Electron_Affinity_ev	1.844
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	7.018
PM7_Global_Hardness_ev	3.509
PM7_Global_Softness_ev	0.28498147620404674
PM7_Chemical_Potential_ev	-5.353
PM7_Electronigativity_ev	5.353
PM7_Back_Donation_Energy_ev	-0.87725
PM7_Electrophilicity_ev	4.083016386434882
OPENEYE_Name	~{N}-[(2~{R})-2,3-dihydroxypropyl]-4-(2-fluoroanilino)-6-methyl-1,7-naphthyridine-2-carboxamide
SMILES	c1ccc(c(c1)Nc2cc(nc3c2cc(nc3)C)C(=O)NCC(CO)O)F
Canonical_SMILES	OC[C@@H](CNC(=O)c1cc(Nc2ccccc2F)c2c(n1)cnc(c2)C)O
InChI	1/C19H19FN4O3/c1-11-6-13-16(23-15-5-3-2-4-14(15)20)7-17(24-18(13)9-21-11)19(27)22-8-12(26)10-25/h2-7,9,12,25-26H,8,10H2,1H3,(H,22,27)(H,23,24)/f/h22-23H
InChI_3D	1S/C19H19FN4O3/c1-11-6-13-16(23-15-5-3-2-4-14(15)20)7-17(24-18(13)9-21-11)19(27)22-8-12(26)10-25/h2-7,9,12,25-26H,8,10H2,1H3,(H,22,27)(H,23,24)/t12-/m1/s1
AuxInfo	1/1/N:16,2,1,4,3,5,6,17,7,18,14,19,8,12,10,11,13,9,15,27,20,23,22,21,25,26,24/F:m/rA:46cCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d7s8;d3;d6s8;d4s10;s6;s5;s13;s14;;;s17s18;s7d14;s9d13;s10s11;s15s17;d15;s18;s19;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s18;s18;s19;s22;s23;s25;s26;/rC:2.3636,-2.3859,0;2.3639,-3.3859,0;1.5003,-1.8811,0;1.492,-3.8862,0;-2.6098,-.492,0;;-2.6098,1.5258,0;-1.7434,.0073,0;-1.7391,1.0162,0;.6285,-2.3814,0;-.8766,-.498,0;.6199,-3.3865,0;.0043,1.0087,0;-3.4805,.0073,0;.873,1.5041,0;-4.3458,-.494,0;1.747,2.9994,0;3.4844,3.9902,0;2.6157,3.4948,0;-3.4805,1.0162,0;-.868,1.5198,0;-.8822,-1.498,0;.8783,2.5041,0;1.7363,.9995,0;4.353,4.4856,0;2.1203,4.3635,0;-.2474,-3.8843,0;2.7973,-2.137,0;2.7966,-3.6364,0;1.5023,-1.3811,0;1.4922,-4.3862,0;-2.6093,-.992,0;.4316,-.2524,0;-2.6098,2.0258,0;-4.0952,-.9266,0;-4.5964,-.0613,0;-4.7784,-.7446,0;1.9947,2.5651,0;1.4993,3.4338,0;3.2367,4.4245,0;3.732,3.5558,0;2.8634,3.0605,0;-1.3166,-1.7456,0;.4466,2.7564,0;4.3557,4.9855,0;1.6203,4.3662,0;
Duplicates	CHEMBL5197815
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197815.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197815.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197815.sdf