CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196363 (2539141)

Formula C₂₉H₁₆ClF₄N₅O₃

MW 593.93

InChIKey XHPKMWALFSXOEF-IPBZMTRXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 42

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 5.56

logP 7.1909

PSA 101.9

MR 147.692

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.2435

PM7_Total_Energy_ev -7723.07164

PM7_Electronic_Energy_ev -63326.16155

PM7_Dipole_Debye 7.55064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.695

PM7_LUMO_Energy_ev -1.762

PM7_COSMO_Area_square_ang 526.28

PM7_COSMO_Volue_cubic_ang 613.56

PM7_Electron_Affinity_ev 1.762

PM7_Ionization_Energy_ev 8.695

PM7_Energy_Gap_ev 6.933

PM7_Global_Hardness_ev 3.4665

PM7_Global_Softness_ev 0.28847540747151307

PM7_Chemical_Potential_ev -5.2285

PM7_Electronigativity_ev 5.2285

PM7_Back_Donation_Energy_ev -0.866625

PM7_Electrophilicity_ev 3.943056721476994

OPENEYE_Name 1-[2-chloro-4-(trifluoromethyl)phenyl]-~{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(cc6Cl)C(F)(F)F

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

InChI 1/C29H16ClF4N5O3/c30-20-12-15(29(32,33)34)3-5-22(20)39-14-19(25(40)18-2-1-9-37-27(18)39)28(41)38-16-4-6-24(21(31)13-16)42-23-8-11-36-26-17(23)7-10-35-26/h1-14H,(H,35,36)(H,38,41)/f/h35,38H

InChI_3D 1S/C29H16ClF4N5O3/c30-20-12-15(29(32,33)34)3-5-22(20)39-14-19(25(40)18-2-1-9-37-27(18)39)28(41)38-16-4-6-24(21(31)13-16)42-23-8-11-36-26-17(23)7-10-35-26/h1-14H,(H,35,36)(H,38,41)

AuxInfo 1/1/N:1,2,3,5,4,6,8,7,11,13,12,9,10,25,16,18,14,15,27,22,21,17,20,19,26,23,24,28,29,42,38,39,40,41,32,30,31,34,33,35,36,37/E:(32,33,34)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFClHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;;;;;s1;d7;d8;s8;s2;s3d9;s4;s5d10;s6;s7d14;s10d19;s9d17;s14;d15;;s15;d25s26;s27;s16;s12d23;d11s24;s13s23;s17s24s25;s18s28;d26;d28;s19s20;s21;s29;s29;s29;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s32;s34;/rC:;.8707,-.4993,0;3.4918,4.01,0;3.4889,3.01,0;6.9453,-.028,0;7.8107,-.5291,0;10.1947,-.9065,0;11.2693,-3.3962,0;1.7567,4.0201,0;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;2.6302,4.5176,0;2.6154,2.5125,0;6.0757,-.5219,0;7.8065,-1.5343,0;10.1876,-1.9122,0;6.9369,-2.0384,0;1.7449,3.015,0;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;2.6375,5.5176,0;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;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;6.9474,.472,0;8.2444,-.2803,0;9.7627,-.6547,0;10.9343,-3.7674,0;1.3259,4.2739,0;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 CHEMBL5196363

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196363.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196363.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196363.sdf

Formula	C₂₉H₁₆ClF₄N₅O₃
MW	593.93
InChIKey	XHPKMWALFSXOEF-IPBZMTRXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	42
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	5.56
logP	7.1909
PSA	101.9
MR	147.692
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.2435
PM7_Total_Energy_ev	-7723.07164
PM7_Electronic_Energy_ev	-63326.16155
PM7_Dipole_Debye	7.55064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.695
PM7_LUMO_Energy_ev	-1.762
PM7_COSMO_Area_square_ang	526.28
PM7_COSMO_Volue_cubic_ang	613.56
PM7_Electron_Affinity_ev	1.762
PM7_Ionization_Energy_ev	8.695
PM7_Energy_Gap_ev	6.933
PM7_Global_Hardness_ev	3.4665
PM7_Global_Softness_ev	0.28847540747151307
PM7_Chemical_Potential_ev	-5.2285
PM7_Electronigativity_ev	5.2285
PM7_Back_Donation_Energy_ev	-0.866625
PM7_Electrophilicity_ev	3.943056721476994
OPENEYE_Name	1-[2-chloro-4-(trifluoromethyl)phenyl]-~{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(cc6Cl)C(F)(F)F
Canonical_SMILES	O=C(c1cn(c2ccc(cc2Cl)C(F)(F)F)c2c(c1=O)cccn2)Nc1ccc(c(c1)F)Oc1ccnc2c1cc[nH]2
InChI	1/C29H16ClF4N5O3/c30-20-12-15(29(32,33)34)3-5-22(20)39-14-19(25(40)18-2-1-9-37-27(18)39)28(41)38-16-4-6-24(21(31)13-16)42-23-8-11-36-26-17(23)7-10-35-26/h1-14H,(H,35,36)(H,38,41)/f/h35,38H
InChI_3D	1S/C29H16ClF4N5O3/c30-20-12-15(29(32,33)34)3-5-22(20)39-14-19(25(40)18-2-1-9-37-27(18)39)28(41)38-16-4-6-24(21(31)13-16)42-23-8-11-36-26-17(23)7-10-35-26/h1-14H,(H,35,36)(H,38,41)
AuxInfo	1/1/N:1,2,3,5,4,6,8,7,11,13,12,9,10,25,16,18,14,15,27,22,21,17,20,19,26,23,24,28,29,42,38,39,40,41,32,30,31,34,33,35,36,37/E:(32,33,34)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFClHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;;;;;s1;d7;d8;s8;s2;s3d9;s4;s5d10;s6;s7d14;s10d19;s9d17;s14;d15;;s15;d25s26;s27;s16;s12d23;d11s24;s13s23;s17s24s25;s18s28;d26;d28;s19s20;s21;s29;s29;s29;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s32;s34;/rC:;.8707,-.4993,0;3.4918,4.01,0;3.4889,3.01,0;6.9453,-.028,0;7.8107,-.5291,0;10.1947,-.9065,0;11.2693,-3.3962,0;1.7567,4.0201,0;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;2.6302,4.5176,0;2.6154,2.5125,0;6.0757,-.5219,0;7.8065,-1.5343,0;10.1876,-1.9122,0;6.9369,-2.0384,0;1.7449,3.015,0;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;2.6375,5.5176,0;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;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;6.9474,.472,0;8.2444,-.2803,0;9.7627,-.6547,0;10.9343,-3.7674,0;1.3259,4.2739,0;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	CHEMBL5196363
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196363.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196363.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196363.sdf