CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185853 (2527660)

Formula C₂₉H₁₇ClF₃N₅O₃

MW 575.94

InChIKey ONUCHBFJPMBUOY-ILRXXERZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 63

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 2

XLogP3 0

XLogP 5.42

logP 7.0518

PSA 101.9

MR 147.734

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.85678

PM7_Total_Energy_ev -7270.99761

PM7_Electronic_Energy_ev -60682.25956

PM7_Dipole_Debye 6.14656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.492

PM7_LUMO_Energy_ev -1.715

PM7_COSMO_Area_square_ang 516.62

PM7_COSMO_Volue_cubic_ang 604.11

PM7_Electron_Affinity_ev 1.715

PM7_Ionization_Energy_ev 8.492

PM7_Energy_Gap_ev 6.777

PM7_Global_Hardness_ev 3.3885

PM7_Global_Softness_ev 0.29511583296443855

PM7_Chemical_Potential_ev -5.1035

PM7_Electronigativity_ev 5.1035

PM7_Back_Donation_Energy_ev -0.847125

PM7_Electrophilicity_ev 3.8432510329054153

OPENEYE_Name 1-[2-chloro-4-(trifluoromethyl)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(cc6Cl)C(F)(F)F

Canonical_SMILES O=C(c1cn(c2ccc(cc2Cl)C(F)(F)F)c2c(c1=O)cccn2)Nc1ccc(cc1)Oc1ccnc2c1cc[nH]2

InChI 1/C29H17ClF3N5O3/c30-22-14-16(29(31,32)33)3-8-23(22)38-15-21(25(39)20-2-1-11-36-27(20)38)28(40)37-17-4-6-18(7-5-17)41-24-10-13-35-26-19(24)9-12-34-26/h1-15H,(H,34,35)(H,37,40)/f/h34,37H

InChI_3D 1S/C29H17ClF3N5O3/c30-22-14-16(29(31,32)33)3-8-23(22)38-15-21(25(39)20-2-1-11-36-27(20)38)28(40)37-17-4-6-18(7-5-17)41-24-10-13-35-26-19(24)9-12-34-26/h1-15H,(H,34,35)(H,37,40)

AuxInfo 1/1/N:1,2,3,5,6,7,8,4,10,9,12,14,13,11,25,17,19,20,15,16,27,22,18,21,26,23,24,28,29,41,38,39,40,32,30,31,34,33,35,36,37/E:(4,5)(6,7)(31,32,33)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFClHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;;;;s1;d9;d10;s10;s2;s3d11;s4;s5d6;s7d8;s9d15;s11d18;s15;d16;;s16;d25s26;s27;s17;s13d23;d12s24;s14s23;s18s24s25;s19s28;d26;d28;s20s21;s29;s29;s29;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s32;s34;/rC:;.8707,-.4993,0;3.4918,4.01,0;3.4889,3.01,0;6.9431,-.0242,0;6.0672,-1.5219,0;7.8108,-.5317,0;6.9349,-2.0293,0;10.202,-.9196,0;11.2656,-3.414,0;1.7567,4.0201,0;0,1.0089,0;11.0759,-.4216,0;12.2665,-3.525,0;11.0616,-2.4279,0;1.7371,0,0;2.6302,4.5176,0;2.6154,2.5125,0;6.0757,-.5219,0;7.8111,-1.5368,0;10.1905,-1.9252,0;1.7449,3.015,0;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;2.6375,5.5176,0;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;1.6375,5.5249,0;3.6375,5.5103,0;2.6448,6.5175,0;.876,2.5201,0;-.4326,-.2506,0;.8712,-.9993,0;3.9263,4.2575,0;3.9208,2.7581,0;6.9452,.4758,0;5.6324,-1.7688,0;8.2445,-.2828,0;6.9306,-2.5293,0;9.7712,-.6659,0;10.929,-3.7837,0;1.3259,4.2739,0;-.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 CHEMBL5185853

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185853.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185853.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185853.sdf

Formula	C₂₉H₁₇ClF₃N₅O₃
MW	575.94
InChIKey	ONUCHBFJPMBUOY-ILRXXERZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	63
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	2
XLogP3	0
XLogP	5.42
logP	7.0518
PSA	101.9
MR	147.734
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.85678
PM7_Total_Energy_ev	-7270.99761
PM7_Electronic_Energy_ev	-60682.25956
PM7_Dipole_Debye	6.14656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.492
PM7_LUMO_Energy_ev	-1.715
PM7_COSMO_Area_square_ang	516.62
PM7_COSMO_Volue_cubic_ang	604.11
PM7_Electron_Affinity_ev	1.715
PM7_Ionization_Energy_ev	8.492
PM7_Energy_Gap_ev	6.777
PM7_Global_Hardness_ev	3.3885
PM7_Global_Softness_ev	0.29511583296443855
PM7_Chemical_Potential_ev	-5.1035
PM7_Electronigativity_ev	5.1035
PM7_Back_Donation_Energy_ev	-0.847125
PM7_Electrophilicity_ev	3.8432510329054153
OPENEYE_Name	1-[2-chloro-4-(trifluoromethyl)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(cc6Cl)C(F)(F)F
Canonical_SMILES	O=C(c1cn(c2ccc(cc2Cl)C(F)(F)F)c2c(c1=O)cccn2)Nc1ccc(cc1)Oc1ccnc2c1cc[nH]2
InChI	1/C29H17ClF3N5O3/c30-22-14-16(29(31,32)33)3-8-23(22)38-15-21(25(39)20-2-1-11-36-27(20)38)28(40)37-17-4-6-18(7-5-17)41-24-10-13-35-26-19(24)9-12-34-26/h1-15H,(H,34,35)(H,37,40)/f/h34,37H
InChI_3D	1S/C29H17ClF3N5O3/c30-22-14-16(29(31,32)33)3-8-23(22)38-15-21(25(39)20-2-1-11-36-27(20)38)28(40)37-17-4-6-18(7-5-17)41-24-10-13-35-26-19(24)9-12-34-26/h1-15H,(H,34,35)(H,37,40)
AuxInfo	1/1/N:1,2,3,5,6,7,8,4,10,9,12,14,13,11,25,17,19,20,15,16,27,22,18,21,26,23,24,28,29,41,38,39,40,32,30,31,34,33,35,36,37/E:(4,5)(6,7)(31,32,33)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFClHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;;;;s1;d9;d10;s10;s2;s3d11;s4;s5d6;s7d8;s9d15;s11d18;s15;d16;;s16;d25s26;s27;s17;s13d23;d12s24;s14s23;s18s24s25;s19s28;d26;d28;s20s21;s29;s29;s29;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s32;s34;/rC:;.8707,-.4993,0;3.4918,4.01,0;3.4889,3.01,0;6.9431,-.0242,0;6.0672,-1.5219,0;7.8108,-.5317,0;6.9349,-2.0293,0;10.202,-.9196,0;11.2656,-3.414,0;1.7567,4.0201,0;0,1.0089,0;11.0759,-.4216,0;12.2665,-3.525,0;11.0616,-2.4279,0;1.7371,0,0;2.6302,4.5176,0;2.6154,2.5125,0;6.0757,-.5219,0;7.8111,-1.5368,0;10.1905,-1.9252,0;1.7449,3.015,0;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;2.6375,5.5176,0;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;1.6375,5.5249,0;3.6375,5.5103,0;2.6448,6.5175,0;.876,2.5201,0;-.4326,-.2506,0;.8712,-.9993,0;3.9263,4.2575,0;3.9208,2.7581,0;6.9452,.4758,0;5.6324,-1.7688,0;8.2445,-.2828,0;6.9306,-2.5293,0;9.7712,-.6659,0;10.929,-3.7837,0;1.3259,4.2739,0;-.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	CHEMBL5185853
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185853.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185853.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185853.sdf