CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196698 (2539510)

Formula C₁₉H₁₆F₂N₄O

MW 354.36

InChIKey GRVICQCNXSGLLY-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 4.3161

PSA 66.91

MR 94.4599

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.05614

PM7_Total_Energy_ev -4519.28434

PM7_Electronic_Energy_ev -32696.3737

PM7_Dipole_Debye 3.42365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -1.618

PM7_COSMO_Area_square_ang 365.16

PM7_COSMO_Volue_cubic_ang 399.48

PM7_Electron_Affinity_ev 1.618

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 7.158

PM7_Global_Hardness_ev 3.579

PM7_Global_Softness_ev 0.2794076557697681

PM7_Chemical_Potential_ev -5.197

PM7_Electronigativity_ev 5.197

PM7_Back_Donation_Energy_ev -0.89475

PM7_Electrophilicity_ev 3.7732340039117074

OPENEYE_Name ~{N}-cyclopropyl-4-(2,6-difluoroanilino)-6-methyl-1,7-naphthyridine-2-carboxamide

SMILES c1cc(c(c(c1)F)Nc2cc(nc3c2cc(nc3)C)C(=O)NC4CC4)F

Canonical_SMILES Cc1ncc2c(c1)c(cc(n2)C(=O)NC1CC1)Nc1c(F)cccc1F

InChI 1/C19H16F2N4O/c1-10-7-12-15(25-18-13(20)3-2-4-14(18)21)8-16(24-17(12)9-22-10)19(26)23-11-5-6-11/h2-4,7-9,11H,5-6H2,1H3,(H,23,26)(H,24,25)/f/h23,25H

InChI_3D 1S/C19H16F2N4O/c1-10-7-12-15(25-18-13(20)3-2-4-14(18)21)8-16(24-17(12)9-22-10)19(26)23-11-5-6-11/h2-4,7-9,11H,5-6H2,1H3,(H,23,26)(H,24,25)

AuxInfo 1/1/N:19,1,2,3,16,17,4,5,6,14,18,7,11,12,9,13,8,10,15,25,26,20,23,21,22,24/E:(3,4)(5,6)(13,14)(20,21)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNOFFHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d6s7;d5s7;;s2d10;d3s10;s5;s4;s13;;s16;s16s17;s14;s6d14;s8d13;s9s10;s15s18;d15;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s19;s19;s19;s22;s23;/rC:1.7123,-3.7573,0;1.712,-2.7573,0;.8404,-4.2576,0;-2.6098,-.492,0;;-2.6098,1.5258,0;-1.7434,.0073,0;-1.7391,1.0162,0;-.8766,-.498,0;-.0231,-2.7528,0;.8487,-2.2525,0;-.0317,-3.7579,0;.0043,1.0087,0;-3.4805,.0073,0;.873,1.5041,0;1.41,3.943,0;2.394,3.7644,0;1.747,2.9994,0;-4.3458,-.494,0;-3.4805,1.0162,0;-.868,1.5198,0;-.8864,-2.248,0;.8783,2.5041,0;1.7363,.9995,0;.8528,-1.2525,0;-.899,-4.2556,0;2.145,-4.0078,0;2.1457,-2.5084,0;.8406,-4.7576,0;-2.6093,-.992,0;.4316,-.2524,0;-2.6098,2.0258,0;1.4127,4.4429,0;.9171,3.8589,0;2.8259,3.5126,0;2.5671,4.2335,0;2.0666,2.6149,0;-4.0952,-.9266,0;-4.5964,-.0613,0;-4.7784,-.7446,0;-1.3208,-2.4956,0;.4466,2.7564,0;

Duplicates CHEMBL5196698

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196698.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196698.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196698.sdf

Formula	C₁₉H₁₆F₂N₄O
MW	354.36
InChIKey	GRVICQCNXSGLLY-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	4.3161
PSA	66.91
MR	94.4599
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.05614
PM7_Total_Energy_ev	-4519.28434
PM7_Electronic_Energy_ev	-32696.3737
PM7_Dipole_Debye	3.42365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-1.618
PM7_COSMO_Area_square_ang	365.16
PM7_COSMO_Volue_cubic_ang	399.48
PM7_Electron_Affinity_ev	1.618
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	7.158
PM7_Global_Hardness_ev	3.579
PM7_Global_Softness_ev	0.2794076557697681
PM7_Chemical_Potential_ev	-5.197
PM7_Electronigativity_ev	5.197
PM7_Back_Donation_Energy_ev	-0.89475
PM7_Electrophilicity_ev	3.7732340039117074
OPENEYE_Name	~{N}-cyclopropyl-4-(2,6-difluoroanilino)-6-methyl-1,7-naphthyridine-2-carboxamide
SMILES	c1cc(c(c(c1)F)Nc2cc(nc3c2cc(nc3)C)C(=O)NC4CC4)F
Canonical_SMILES	Cc1ncc2c(c1)c(cc(n2)C(=O)NC1CC1)Nc1c(F)cccc1F
InChI	1/C19H16F2N4O/c1-10-7-12-15(25-18-13(20)3-2-4-14(18)21)8-16(24-17(12)9-22-10)19(26)23-11-5-6-11/h2-4,7-9,11H,5-6H2,1H3,(H,23,26)(H,24,25)/f/h23,25H
InChI_3D	1S/C19H16F2N4O/c1-10-7-12-15(25-18-13(20)3-2-4-14(18)21)8-16(24-17(12)9-22-10)19(26)23-11-5-6-11/h2-4,7-9,11H,5-6H2,1H3,(H,23,26)(H,24,25)
AuxInfo	1/1/N:19,1,2,3,16,17,4,5,6,14,18,7,11,12,9,13,8,10,15,25,26,20,23,21,22,24/E:(3,4)(5,6)(13,14)(20,21)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNOFFHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d6s7;d5s7;;s2d10;d3s10;s5;s4;s13;;s16;s16s17;s14;s6d14;s8d13;s9s10;s15s18;d15;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s19;s19;s19;s22;s23;/rC:1.7123,-3.7573,0;1.712,-2.7573,0;.8404,-4.2576,0;-2.6098,-.492,0;;-2.6098,1.5258,0;-1.7434,.0073,0;-1.7391,1.0162,0;-.8766,-.498,0;-.0231,-2.7528,0;.8487,-2.2525,0;-.0317,-3.7579,0;.0043,1.0087,0;-3.4805,.0073,0;.873,1.5041,0;1.41,3.943,0;2.394,3.7644,0;1.747,2.9994,0;-4.3458,-.494,0;-3.4805,1.0162,0;-.868,1.5198,0;-.8864,-2.248,0;.8783,2.5041,0;1.7363,.9995,0;.8528,-1.2525,0;-.899,-4.2556,0;2.145,-4.0078,0;2.1457,-2.5084,0;.8406,-4.7576,0;-2.6093,-.992,0;.4316,-.2524,0;-2.6098,2.0258,0;1.4127,4.4429,0;.9171,3.8589,0;2.8259,3.5126,0;2.5671,4.2335,0;2.0666,2.6149,0;-4.0952,-.9266,0;-4.5964,-.0613,0;-4.7784,-.7446,0;-1.3208,-2.4956,0;.4466,2.7564,0;
Duplicates	CHEMBL5196698
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196698.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196698.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196698.sdf