CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199241 (2542198)

Formula C₂₈H₁₇BrFN₅O₃

MW 570.38

InChIKey WHVIPTZYWGRRIP-SHHOZWNJNA-N

Entry_Date 2023-10-01

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 4.83

logP 6.2812

PSA 101.9

MR 145.38

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.83486

PM7_Total_Energy_ev -6171.39904

PM7_Electronic_Energy_ev -52502.98204

PM7_Dipole_Debye 7.03109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.434

PM7_LUMO_Energy_ev -1.432

PM7_COSMO_Area_square_ang 493.64

PM7_COSMO_Volue_cubic_ang 568.95

PM7_Electron_Affinity_ev 1.432

PM7_Ionization_Energy_ev 8.434

PM7_Energy_Gap_ev 7.002

PM7_Global_Hardness_ev 3.501

PM7_Global_Softness_ev 0.2856326763781777

PM7_Chemical_Potential_ev -4.933

PM7_Electronigativity_ev 4.933

PM7_Back_Donation_Energy_ev -0.87525

PM7_Electrophilicity_ev 3.4753626106826623

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

SMILES c1cc2c(nc1)n(cc(c2=O)C(=O)Nc3ccc(cc3)Oc4ccnc5c4cc[nH]5)c6ccc(cc6F)Br

Canonical_SMILES Brc1ccc(c(c1)F)n1cc(C(=O)Nc2ccc(cc2)Oc2ccnc3c2cc[nH]3)c(=O)c2c1nccc2

InChI 1/C28H17BrFN5O3/c29-16-3-8-23(22(30)14-16)35-15-21(25(36)20-2-1-11-33-27(20)35)28(37)34-17-4-6-18(7-5-17)38-24-10-13-32-26-19(24)9-12-31-26/h1-15H,(H,31,32)(H,34,37)/f/h31,34H

InChI_3D 1S/C28H17BrFN5O3/c29-16-3-8-23(22(30)14-16)35-15-21(25(36)20-2-1-11-33-27(20)35)28(37)34-17-4-6-18(7-5-17)38-24-10-13-32-26-19(24)9-12-31-26/h1-15H,(H,31,32)(H,34,37)

AuxInfo 1/1/N:1,2,8,4,5,6,7,3,10,9,12,14,13,11,25,22,18,19,15,16,27,21,17,20,26,23,24,28,38,37,31,29,30,33,32,34,35,36/E:(4,5)(6,7)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFBrHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;d3;;;;s1;d9;d10;s10;s2;s3;s4d5;s6d7;s9d15;s11d17;s8d11;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;6.9431,-.0242,0;6.0672,-1.5219,0;7.8108,-.5317,0;6.9349,-2.0293,0;1.7523,4.0177,0;10.202,-.9196,0;11.2656,-3.414,0;3.4873,4.0127,0;0,1.0089,0;11.0759,-.4216,0;12.2665,-3.525,0;11.0616,-2.4279,0;1.7371,0,0;2.6154,2.5125,0;6.0757,-.5219,0;7.8111,-1.5368,0;10.1905,-1.9252,0;3.4844,3.0075,0;2.6213,4.5229,0;11.9366,-1.9292,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;11.9383,-.9292,0;.8707,1.5185,0;12.6813,-2.6072,0;2.6125,1.5125,0;5.2125,-.017,0;2.5983,-1.5053,0;4.3381,-1.5121,0;9.3217,-2.4203,0;4.3482,2.5037,0;2.6242,5.5229,0;-.4326,-.2506,0;.8712,-.9993,0;1.316,2.7632,0;6.9452,.4758,0;5.6324,-1.7688,0;8.2445,-.2828,0;6.9306,-2.5293,0;1.3193,4.2677,0;9.7712,-.6659,0;10.929,-3.7837,0;3.9218,4.2601,0;-.4338,1.2576,0;11.0794,.0784,0;12.514,-3.9594,0;3.9191,1.2491,0;13.1709,-2.506,0;5.2153,.483,0;

Duplicates CHEMBL5199241

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199241.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199241.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199241.sdf

Formula	C₂₈H₁₇BrFN₅O₃
MW	570.38
InChIKey	WHVIPTZYWGRRIP-SHHOZWNJNA-N
Entry_Date	2023-10-01
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	4.83
logP	6.2812
PSA	101.9
MR	145.38
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.83486
PM7_Total_Energy_ev	-6171.39904
PM7_Electronic_Energy_ev	-52502.98204
PM7_Dipole_Debye	7.03109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.434
PM7_LUMO_Energy_ev	-1.432
PM7_COSMO_Area_square_ang	493.64
PM7_COSMO_Volue_cubic_ang	568.95
PM7_Electron_Affinity_ev	1.432
PM7_Ionization_Energy_ev	8.434
PM7_Energy_Gap_ev	7.002
PM7_Global_Hardness_ev	3.501
PM7_Global_Softness_ev	0.2856326763781777
PM7_Chemical_Potential_ev	-4.933
PM7_Electronigativity_ev	4.933
PM7_Back_Donation_Energy_ev	-0.87525
PM7_Electrophilicity_ev	3.4753626106826623
OPENEYE_Name	1-(4-bromo-2-fluoro-phenyl)-4-oxo-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide
SMILES	c1cc2c(nc1)n(cc(c2=O)C(=O)Nc3ccc(cc3)Oc4ccnc5c4cc[nH]5)c6ccc(cc6F)Br
Canonical_SMILES	Brc1ccc(c(c1)F)n1cc(C(=O)Nc2ccc(cc2)Oc2ccnc3c2cc[nH]3)c(=O)c2c1nccc2
InChI	1/C28H17BrFN5O3/c29-16-3-8-23(22(30)14-16)35-15-21(25(36)20-2-1-11-33-27(20)35)28(37)34-17-4-6-18(7-5-17)38-24-10-13-32-26-19(24)9-12-31-26/h1-15H,(H,31,32)(H,34,37)/f/h31,34H
InChI_3D	1S/C28H17BrFN5O3/c29-16-3-8-23(22(30)14-16)35-15-21(25(36)20-2-1-11-33-27(20)35)28(37)34-17-4-6-18(7-5-17)38-24-10-13-32-26-19(24)9-12-31-26/h1-15H,(H,31,32)(H,34,37)
AuxInfo	1/1/N:1,2,8,4,5,6,7,3,10,9,12,14,13,11,25,22,18,19,15,16,27,21,17,20,26,23,24,28,38,37,31,29,30,33,32,34,35,36/E:(4,5)(6,7)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFBrHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;d3;;;;s1;d9;d10;s10;s2;s3;s4d5;s6d7;s9d15;s11d17;s8d11;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;6.9431,-.0242,0;6.0672,-1.5219,0;7.8108,-.5317,0;6.9349,-2.0293,0;1.7523,4.0177,0;10.202,-.9196,0;11.2656,-3.414,0;3.4873,4.0127,0;0,1.0089,0;11.0759,-.4216,0;12.2665,-3.525,0;11.0616,-2.4279,0;1.7371,0,0;2.6154,2.5125,0;6.0757,-.5219,0;7.8111,-1.5368,0;10.1905,-1.9252,0;3.4844,3.0075,0;2.6213,4.5229,0;11.9366,-1.9292,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;11.9383,-.9292,0;.8707,1.5185,0;12.6813,-2.6072,0;2.6125,1.5125,0;5.2125,-.017,0;2.5983,-1.5053,0;4.3381,-1.5121,0;9.3217,-2.4203,0;4.3482,2.5037,0;2.6242,5.5229,0;-.4326,-.2506,0;.8712,-.9993,0;1.316,2.7632,0;6.9452,.4758,0;5.6324,-1.7688,0;8.2445,-.2828,0;6.9306,-2.5293,0;1.3193,4.2677,0;9.7712,-.6659,0;10.929,-3.7837,0;3.9218,4.2601,0;-.4338,1.2576,0;11.0794,.0784,0;12.514,-3.9594,0;3.9191,1.2491,0;13.1709,-2.506,0;5.2153,.483,0;
Duplicates	CHEMBL5199241
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199241.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199241.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199241.sdf