CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193248 (2535726)

Formula C₂₈H₁₇F₂N₅O₃

MW 509.47

InChIKey IDZFGUDDRNZLRI-SHHOZWNJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.17

logP 5.6578

PSA 101.9

MR 137.638

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.45712

PM7_Total_Energy_ev -6414.67995

PM7_Electronic_Energy_ev -52401.10783

PM7_Dipole_Debye 7.90518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev -1.489

PM7_COSMO_Area_square_ang 482.15

PM7_COSMO_Volue_cubic_ang 548.78

PM7_Electron_Affinity_ev 1.489

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 7.169

PM7_Global_Hardness_ev 3.5845

PM7_Global_Softness_ev 0.2789789370902497

PM7_Chemical_Potential_ev -5.0735

PM7_Electronigativity_ev 5.0735

PM7_Back_Donation_Energy_ev -0.896125

PM7_Electrophilicity_ev 3.5905150299902355

OPENEYE_Name 1-(4-fluorophenyl)-~{N}-[3-fluoro-4-(1~{H}-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide

SMILES c1cc2c(nc1)n(cc(c2=O)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4cc[nH]5)c6ccc(cc6)F

Canonical_SMILES Fc1ccc(cc1)n1cc(C(=O)Nc2ccc(c(c2)F)Oc2ccnc3c2cc[nH]3)c(=O)c2c1nccc2

InChI 1/C28H17F2N5O3/c29-16-3-6-18(7-4-16)35-15-21(25(36)20-2-1-11-33-27(20)35)28(37)34-17-5-8-24(22(30)14-17)38-23-10-13-32-26-19(23)9-12-31-26/h1-15H,(H,31,32)(H,34,37)/f/h31,34H

InChI_3D 1S/C28H17F2N5O3/c29-16-3-6-18(7-4-16)35-15-21(25(36)20-2-1-11-33-27(20)35)28(37)34-17-5-8-24(22(30)14-17)38-23-10-13-32-26-19(23)9-12-31-26/h1-15H,(H,31,32)(H,34,37)

AuxInfo 1/1/N:1,2,7,8,5,3,4,6,10,9,12,14,13,11,25,21,18,17,15,16,27,22,20,19,26,23,24,28,37,38,31,29,30,33,32,34,35,36/E:(3,4)(6,7)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;d3;s4;;;;s1;d9;d10;s10;s2;s3d4;s5d11;s6;s9d15;s7d8;s11d19;s15;d16;;s16;d25s26;s27;s13d23;d12s24;s14s23;s17s24s25;s18s28;d26;d28;s19s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s31;s33;/rC:;.8707,-.4993,0;1.7494,3.0125,0;3.4844,3.0075,0;6.9453,-.028,0;7.8107,-.5291,0;1.7523,4.0177,0;3.4873,4.0127,0;10.1947,-.9065,0;11.2693,-3.3962,0;6.0715,-1.5271,0;0,1.0089,0;11.0664,-.4047,0;12.2706,-3.5028,0;11.0609,-2.411,0;1.7371,0,0;2.6154,2.5125,0;6.0757,-.5219,0;7.8065,-1.5343,0;10.1876,-1.9122,0;2.6213,4.5229,0;6.9369,-2.0384,0;11.9337,-1.9085,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;11.931,-.9085,0;.8707,1.5185,0;12.6814,-2.5832,0;2.6125,1.5125,0;5.2125,-.017,0;2.5983,-1.5053,0;4.3381,-1.5121,0;9.321,-2.4111,0;2.6242,5.5229,0;6.9328,-3.0384,0;-.4326,-.2506,0;.8712,-.9993,0;1.316,2.7632,0;3.9163,2.7556,0;6.9474,.472,0;8.2444,-.2803,0;1.3193,4.2677,0;3.9218,4.2601,0;9.7627,-.6547,0;10.9343,-3.7674,0;5.6368,-1.774,0;-.4338,1.2576,0;11.0677,.0953,0;12.5201,-3.9362,0;3.9191,1.2491,0;13.1706,-2.4798,0;5.2153,.483,0;

Duplicates CHEMBL5193248

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193248.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193248.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193248.sdf

Formula	C₂₈H₁₇F₂N₅O₃
MW	509.47
InChIKey	IDZFGUDDRNZLRI-SHHOZWNJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.17
logP	5.6578
PSA	101.9
MR	137.638
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.45712
PM7_Total_Energy_ev	-6414.67995
PM7_Electronic_Energy_ev	-52401.10783
PM7_Dipole_Debye	7.90518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	-1.489
PM7_COSMO_Area_square_ang	482.15
PM7_COSMO_Volue_cubic_ang	548.78
PM7_Electron_Affinity_ev	1.489
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	7.169
PM7_Global_Hardness_ev	3.5845
PM7_Global_Softness_ev	0.2789789370902497
PM7_Chemical_Potential_ev	-5.0735
PM7_Electronigativity_ev	5.0735
PM7_Back_Donation_Energy_ev	-0.896125
PM7_Electrophilicity_ev	3.5905150299902355
OPENEYE_Name	1-(4-fluorophenyl)-~{N}-[3-fluoro-4-(1~{H}-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILES	c1cc2c(nc1)n(cc(c2=O)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4cc[nH]5)c6ccc(cc6)F
Canonical_SMILES	Fc1ccc(cc1)n1cc(C(=O)Nc2ccc(c(c2)F)Oc2ccnc3c2cc[nH]3)c(=O)c2c1nccc2
InChI	1/C28H17F2N5O3/c29-16-3-6-18(7-4-16)35-15-21(25(36)20-2-1-11-33-27(20)35)28(37)34-17-5-8-24(22(30)14-17)38-23-10-13-32-26-19(23)9-12-31-26/h1-15H,(H,31,32)(H,34,37)/f/h31,34H
InChI_3D	1S/C28H17F2N5O3/c29-16-3-6-18(7-4-16)35-15-21(25(36)20-2-1-11-33-27(20)35)28(37)34-17-5-8-24(22(30)14-17)38-23-10-13-32-26-19(23)9-12-31-26/h1-15H,(H,31,32)(H,34,37)
AuxInfo	1/1/N:1,2,7,8,5,3,4,6,10,9,12,14,13,11,25,21,18,17,15,16,27,22,20,19,26,23,24,28,37,38,31,29,30,33,32,34,35,36/E:(3,4)(6,7)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;d3;s4;;;;s1;d9;d10;s10;s2;s3d4;s5d11;s6;s9d15;s7d8;s11d19;s15;d16;;s16;d25s26;s27;s13d23;d12s24;s14s23;s17s24s25;s18s28;d26;d28;s19s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s31;s33;/rC:;.8707,-.4993,0;1.7494,3.0125,0;3.4844,3.0075,0;6.9453,-.028,0;7.8107,-.5291,0;1.7523,4.0177,0;3.4873,4.0127,0;10.1947,-.9065,0;11.2693,-3.3962,0;6.0715,-1.5271,0;0,1.0089,0;11.0664,-.4047,0;12.2706,-3.5028,0;11.0609,-2.411,0;1.7371,0,0;2.6154,2.5125,0;6.0757,-.5219,0;7.8065,-1.5343,0;10.1876,-1.9122,0;2.6213,4.5229,0;6.9369,-2.0384,0;11.9337,-1.9085,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;11.931,-.9085,0;.8707,1.5185,0;12.6814,-2.5832,0;2.6125,1.5125,0;5.2125,-.017,0;2.5983,-1.5053,0;4.3381,-1.5121,0;9.321,-2.4111,0;2.6242,5.5229,0;6.9328,-3.0384,0;-.4326,-.2506,0;.8712,-.9993,0;1.316,2.7632,0;3.9163,2.7556,0;6.9474,.472,0;8.2444,-.2803,0;1.3193,4.2677,0;3.9218,4.2601,0;9.7627,-.6547,0;10.9343,-3.7674,0;5.6368,-1.774,0;-.4338,1.2576,0;11.0677,.0953,0;12.5201,-3.9362,0;3.9191,1.2491,0;13.1706,-2.4798,0;5.2153,.483,0;
Duplicates	CHEMBL5193248
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193248.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193248.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193248.sdf