CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186814 (2528677)

Formula C₂₉H₁₉BrFN₅O₃

MW 584.4

InChIKey YSANTCZZPHTSNJ-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.99

logP 6.2916

PSA 91.04

MR 150.281

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.52157

PM7_Total_Energy_ev -6321.16621

PM7_Electronic_Energy_ev -54227.96895

PM7_Dipole_Debye 7.74557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.519

PM7_LUMO_Energy_ev -1.477

PM7_COSMO_Area_square_ang 518.72

PM7_COSMO_Volue_cubic_ang 592.01

PM7_Electron_Affinity_ev 1.477

PM7_Ionization_Energy_ev 8.519

PM7_Energy_Gap_ev 7.042

PM7_Global_Hardness_ev 3.521

PM7_Global_Softness_ev 0.28401022436807727

PM7_Chemical_Potential_ev -4.998

PM7_Electronigativity_ev 4.998

PM7_Back_Donation_Energy_ev -0.88025

PM7_Electrophilicity_ev 3.5472882703777335

OPENEYE_Name 1-(4-bromophenyl)-~{N}-[3-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxy-phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide

SMILES c1cc2c(nc1)n(cc(c2=O)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4ccn5C)c6ccc(cc6)Br

Canonical_SMILES Brc1ccc(cc1)n1cc(C(=O)Nc2ccc(c(c2)F)Oc2ccnc3c2ccn3C)c(=O)c2c1nccc2

InChI 1/C29H19BrFN5O3/c1-35-14-11-20-24(10-13-33-27(20)35)39-25-9-6-18(15-23(25)31)34-29(38)22-16-36(19-7-4-17(30)5-8-19)28-21(26(22)37)3-2-12-32-28/h2-16H,1H3,(H,34,38)/f/h34H

InChI_3D 1S/C29H19BrFN5O3/c1-35-14-11-20-24(10-13-33-27(20)35)39-25-9-6-18(15-23(25)31)34-29(38)22-16-36(19-7-4-17(30)5-8-19)28-21(26(22)37)3-2-12-32-28/h2-16H,1H3,(H,34,38)

AuxInfo 1/1/N:29,1,2,7,8,5,3,4,6,9,10,12,13,14,11,25,22,18,17,15,16,27,21,20,19,26,23,24,28,39,38,31,30,34,32,33,35,36,37/E:(4,5)(7,8)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFBrHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;d3;s4;;;;s1;d9;d10;s10;s2;s3d4;s5d11;s6;s9d15;s11d19;s7d8;s15;d16;;s16;d25s26;s27;;s13d23;d12s24;s14s23s29;s17s24s25;s18s28;d26;d28;s19s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s29;s29;s29;s34;/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;6.9369,-2.0384,0;2.6213,4.5229,0;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;13.6597,-2.3765,0;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;6.9328,-3.0384,0;2.6242,5.5229,0;-.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;13.7631,-2.8657,0;13.5564,-1.8873,0;14.1489,-2.2731,0;5.2153,.483,0;

Duplicates CHEMBL5186814

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186814.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186814.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186814.sdf

Formula	C₂₉H₁₉BrFN₅O₃
MW	584.4
InChIKey	YSANTCZZPHTSNJ-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.99
logP	6.2916
PSA	91.04
MR	150.281
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.52157
PM7_Total_Energy_ev	-6321.16621
PM7_Electronic_Energy_ev	-54227.96895
PM7_Dipole_Debye	7.74557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.519
PM7_LUMO_Energy_ev	-1.477
PM7_COSMO_Area_square_ang	518.72
PM7_COSMO_Volue_cubic_ang	592.01
PM7_Electron_Affinity_ev	1.477
PM7_Ionization_Energy_ev	8.519
PM7_Energy_Gap_ev	7.042
PM7_Global_Hardness_ev	3.521
PM7_Global_Softness_ev	0.28401022436807727
PM7_Chemical_Potential_ev	-4.998
PM7_Electronigativity_ev	4.998
PM7_Back_Donation_Energy_ev	-0.88025
PM7_Electrophilicity_ev	3.5472882703777335
OPENEYE_Name	1-(4-bromophenyl)-~{N}-[3-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxy-phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILES	c1cc2c(nc1)n(cc(c2=O)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4ccn5C)c6ccc(cc6)Br
Canonical_SMILES	Brc1ccc(cc1)n1cc(C(=O)Nc2ccc(c(c2)F)Oc2ccnc3c2ccn3C)c(=O)c2c1nccc2
InChI	1/C29H19BrFN5O3/c1-35-14-11-20-24(10-13-33-27(20)35)39-25-9-6-18(15-23(25)31)34-29(38)22-16-36(19-7-4-17(30)5-8-19)28-21(26(22)37)3-2-12-32-28/h2-16H,1H3,(H,34,38)/f/h34H
InChI_3D	1S/C29H19BrFN5O3/c1-35-14-11-20-24(10-13-33-27(20)35)39-25-9-6-18(15-23(25)31)34-29(38)22-16-36(19-7-4-17(30)5-8-19)28-21(26(22)37)3-2-12-32-28/h2-16H,1H3,(H,34,38)
AuxInfo	1/1/N:29,1,2,7,8,5,3,4,6,9,10,12,13,14,11,25,22,18,17,15,16,27,21,20,19,26,23,24,28,39,38,31,30,34,32,33,35,36,37/E:(4,5)(7,8)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFBrHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;d3;s4;;;;s1;d9;d10;s10;s2;s3d4;s5d11;s6;s9d15;s11d19;s7d8;s15;d16;;s16;d25s26;s27;;s13d23;d12s24;s14s23s29;s17s24s25;s18s28;d26;d28;s19s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s29;s29;s29;s34;/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;6.9369,-2.0384,0;2.6213,4.5229,0;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;13.6597,-2.3765,0;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;6.9328,-3.0384,0;2.6242,5.5229,0;-.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;13.7631,-2.8657,0;13.5564,-1.8873,0;14.1489,-2.2731,0;5.2153,.483,0;
Duplicates	CHEMBL5186814
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186814.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186814.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186814.sdf