CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187863 (2529802)

Formula C₂₉H₁₈BrF₂N₅O₃

MW 602.4

InChIKey OUYDOHAFTSZMRV-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 40

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 2

XLogP3 0

XLogP 5.12

logP 6.4307

PSA 91.04

MR 150.239

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.18522

PM7_Total_Energy_ev -6773.22827

PM7_Electronic_Energy_ev -57487.06651

PM7_Dipole_Debye 7.18612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev -1.474

PM7_COSMO_Area_square_ang 522.49

PM7_COSMO_Volue_cubic_ang 601.17

PM7_Electron_Affinity_ev 1.474

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 7.038

PM7_Global_Hardness_ev 3.519

PM7_Global_Softness_ev 0.2841716396703609

PM7_Chemical_Potential_ev -4.993

PM7_Electronigativity_ev 4.993

PM7_Back_Donation_Energy_ev -0.87975

PM7_Electrophilicity_ev 3.5422064506962205

OPENEYE_Name 1-(4-bromo-2-fluoro-phenyl)-~{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(cc6F)Br

Canonical_SMILES Brc1ccc(c(c1)F)n1cc(C(=O)Nc2ccc(c(c2)F)Oc2ccnc3c2ccn3C)c(=O)c2c1nccc2

InChI 1/C29H18BrF2N5O3/c1-36-12-9-18-24(8-11-34-27(18)36)40-25-7-5-17(14-22(25)32)35-29(39)20-15-37(23-6-4-16(30)13-21(23)31)28-19(26(20)38)3-2-10-33-28/h2-15H,1H3,(H,35,39)/f/h35H

InChI_3D 1S/C29H18BrF2N5O3/c1-36-12-9-18-24(8-11-34-27(18)36)40-25-7-5-17(14-22(25)32)35-29(39)20-15-37(23-6-4-16(30)13-21(23)31)28-19(26(20)38)3-2-10-33-28/h2-15H,1H3,(H,35,39)

AuxInfo 1/1/N:29,1,2,6,4,3,5,7,8,11,12,13,10,9,25,22,17,14,15,27,21,20,16,19,18,26,23,24,28,40,39,38,31,30,34,32,33,35,36,37/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFBrHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;d3;;;;;s1;d7;d8;s8;s2;s3;s4d9;s5;s7d14;s9d18;s10d16;s6d10;s14;d15;;s15;d25s26;s27;;s12d23;d11s24;s13s23s29;s16s24s25;s17s28;d26;d28;s18s19;s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s29;s29;s29;s34;/rC:;.8707,-.4993,0;1.7494,3.0125,0;6.9453,-.028,0;7.8107,-.5291,0;1.7523,4.0177,0;10.1947,-.9065,0;11.2693,-3.3962,0;6.0715,-1.5271,0;3.4873,4.0127,0;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;3.4844,3.0075,0;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;4.3482,2.5037,0;2.6242,5.5229,0;-.4326,-.2506,0;.8712,-.9993,0;1.316,2.7632,0;6.9474,.472,0;8.2444,-.2803,0;1.3193,4.2677,0;9.7627,-.6547,0;10.9343,-3.7674,0;5.6368,-1.774,0;3.9218,4.2601,0;-.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 CHEMBL5187863

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187863.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187863.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187863.sdf

Formula	C₂₉H₁₈BrF₂N₅O₃
MW	602.4
InChIKey	OUYDOHAFTSZMRV-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	40
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	2
XLogP3	0
XLogP	5.12
logP	6.4307
PSA	91.04
MR	150.239
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.18522
PM7_Total_Energy_ev	-6773.22827
PM7_Electronic_Energy_ev	-57487.06651
PM7_Dipole_Debye	7.18612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	-1.474
PM7_COSMO_Area_square_ang	522.49
PM7_COSMO_Volue_cubic_ang	601.17
PM7_Electron_Affinity_ev	1.474
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	7.038
PM7_Global_Hardness_ev	3.519
PM7_Global_Softness_ev	0.2841716396703609
PM7_Chemical_Potential_ev	-4.993
PM7_Electronigativity_ev	4.993
PM7_Back_Donation_Energy_ev	-0.87975
PM7_Electrophilicity_ev	3.5422064506962205
OPENEYE_Name	1-(4-bromo-2-fluoro-phenyl)-~{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(cc6F)Br
Canonical_SMILES	Brc1ccc(c(c1)F)n1cc(C(=O)Nc2ccc(c(c2)F)Oc2ccnc3c2ccn3C)c(=O)c2c1nccc2
InChI	1/C29H18BrF2N5O3/c1-36-12-9-18-24(8-11-34-27(18)36)40-25-7-5-17(14-22(25)32)35-29(39)20-15-37(23-6-4-16(30)13-21(23)31)28-19(26(20)38)3-2-10-33-28/h2-15H,1H3,(H,35,39)/f/h35H
InChI_3D	1S/C29H18BrF2N5O3/c1-36-12-9-18-24(8-11-34-27(18)36)40-25-7-5-17(14-22(25)32)35-29(39)20-15-37(23-6-4-16(30)13-21(23)31)28-19(26(20)38)3-2-10-33-28/h2-15H,1H3,(H,35,39)
AuxInfo	1/1/N:29,1,2,6,4,3,5,7,8,11,12,13,10,9,25,22,17,14,15,27,21,20,16,19,18,26,23,24,28,40,39,38,31,30,34,32,33,35,36,37/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFBrHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;d3;;;;;s1;d7;d8;s8;s2;s3;s4d9;s5;s7d14;s9d18;s10d16;s6d10;s14;d15;;s15;d25s26;s27;;s12d23;d11s24;s13s23s29;s16s24s25;s17s28;d26;d28;s18s19;s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s29;s29;s29;s34;/rC:;.8707,-.4993,0;1.7494,3.0125,0;6.9453,-.028,0;7.8107,-.5291,0;1.7523,4.0177,0;10.1947,-.9065,0;11.2693,-3.3962,0;6.0715,-1.5271,0;3.4873,4.0127,0;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;3.4844,3.0075,0;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;4.3482,2.5037,0;2.6242,5.5229,0;-.4326,-.2506,0;.8712,-.9993,0;1.316,2.7632,0;6.9474,.472,0;8.2444,-.2803,0;1.3193,4.2677,0;9.7627,-.6547,0;10.9343,-3.7674,0;5.6368,-1.774,0;3.9218,4.2601,0;-.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	CHEMBL5187863
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187863.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187863.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187863.sdf