CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185692 (2527486)

Formula C₂₉H₂₀ClN₅O₃

MW 521.96

InChIKey CVKBXRJBBYLNDG-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 38

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 4.67

logP 6.0434

PSA 91.04

MR 147.633

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.21606

PM7_Total_Energy_ev -5913.6839

PM7_Electronic_Energy_ev -51823.67569

PM7_Dipole_Debye 6.55195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.363

PM7_LUMO_Energy_ev -1.418

PM7_COSMO_Area_square_ang 502.97

PM7_COSMO_Volue_cubic_ang 576.84

PM7_Electron_Affinity_ev 1.418

PM7_Ionization_Energy_ev 8.363

PM7_Energy_Gap_ev 6.945

PM7_Global_Hardness_ev 3.4725

PM7_Global_Softness_ev 0.28797696184305255

PM7_Chemical_Potential_ev -4.8905

PM7_Electronigativity_ev 4.8905

PM7_Back_Donation_Energy_ev -0.868125

PM7_Electrophilicity_ev 3.443771094312455

OPENEYE_Name 1-(4-chlorophenyl)-~{N}-[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide

SMILES c1cc2c(nc1)n(cc(c2=O)C(=O)Nc3ccc(cc3)Oc4ccnc5c4ccn5C)c6ccc(cc6)Cl

Canonical_SMILES Clc1ccc(cc1)n1cc(C(=O)Nc2ccc(cc2)Oc2ccnc3c2ccn3C)c(=O)c2c1nccc2

InChI 1/C29H20ClN5O3/c1-34-16-13-22-25(12-15-32-27(22)34)38-21-10-6-19(7-11-21)33-29(37)24-17-35(20-8-4-18(30)5-9-20)28-23(26(24)36)3-2-14-31-28/h2-17H,1H3,(H,33,37)/f/h33H

InChI_3D 1S/C29H20ClN5O3/c1-34-16-13-22-25(12-15-32-27(22)34)38-21-10-6-19(7-11-21)33-29(37)24-17-35(20-8-4-18(30)5-9-20)28-23(26(24)36)3-2-14-31-28/h2-17H,1H3,(H,33,37)

AuxInfo 1/1/N:29,1,2,9,10,5,6,3,4,7,8,11,12,13,14,15,25,22,19,18,20,16,17,27,21,26,23,24,28,38,31,30,34,32,33,35,36,37/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d5;s6;d3;s4;;;s1;d11;d12;s12;s2;s3d4;s5d6;s7d8;s11d16;s9d10;s16;d17;;s17;d25s26;s27;;s14d23;d13s24;s15s23s29;s18s24s25;s19s28;d26;d28;s20s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s29;s29;s29;s34;/rC:;.8707,-.4993,0;1.7494,3.0125,0;3.4844,3.0075,0;6.9431,-.0242,0;6.0672,-1.5219,0;7.8108,-.5317,0;6.9349,-2.0293,0;1.7523,4.0177,0;3.4873,4.0127,0;10.202,-.9196,0;11.2656,-3.414,0;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;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;13.6606,-2.4048,0;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;2.6242,5.5229,0;-.4326,-.2506,0;.8712,-.9993,0;1.316,2.7632,0;3.9163,2.7556,0;6.9452,.4758,0;5.6324,-1.7688,0;8.2445,-.2828,0;6.9306,-2.5293,0;1.3193,4.2677,0;3.9218,4.2601,0;9.7712,-.6659,0;10.929,-3.7837,0;-.4338,1.2576,0;11.0794,.0784,0;12.514,-3.9594,0;3.9191,1.2491,0;13.7618,-2.8944,0;13.5593,-1.9151,0;14.1502,-2.3035,0;5.2153,.483,0;

Duplicates CHEMBL5185692

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185692.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185692.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185692.sdf

Formula	C₂₉H₂₀ClN₅O₃
MW	521.96
InChIKey	CVKBXRJBBYLNDG-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	38
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	4.67
logP	6.0434
PSA	91.04
MR	147.633
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.21606
PM7_Total_Energy_ev	-5913.6839
PM7_Electronic_Energy_ev	-51823.67569
PM7_Dipole_Debye	6.55195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.363
PM7_LUMO_Energy_ev	-1.418
PM7_COSMO_Area_square_ang	502.97
PM7_COSMO_Volue_cubic_ang	576.84
PM7_Electron_Affinity_ev	1.418
PM7_Ionization_Energy_ev	8.363
PM7_Energy_Gap_ev	6.945
PM7_Global_Hardness_ev	3.4725
PM7_Global_Softness_ev	0.28797696184305255
PM7_Chemical_Potential_ev	-4.8905
PM7_Electronigativity_ev	4.8905
PM7_Back_Donation_Energy_ev	-0.868125
PM7_Electrophilicity_ev	3.443771094312455
OPENEYE_Name	1-(4-chlorophenyl)-~{N}-[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILES	c1cc2c(nc1)n(cc(c2=O)C(=O)Nc3ccc(cc3)Oc4ccnc5c4ccn5C)c6ccc(cc6)Cl
Canonical_SMILES	Clc1ccc(cc1)n1cc(C(=O)Nc2ccc(cc2)Oc2ccnc3c2ccn3C)c(=O)c2c1nccc2
InChI	1/C29H20ClN5O3/c1-34-16-13-22-25(12-15-32-27(22)34)38-21-10-6-19(7-11-21)33-29(37)24-17-35(20-8-4-18(30)5-9-20)28-23(26(24)36)3-2-14-31-28/h2-17H,1H3,(H,33,37)/f/h33H
InChI_3D	1S/C29H20ClN5O3/c1-34-16-13-22-25(12-15-32-27(22)34)38-21-10-6-19(7-11-21)33-29(37)24-17-35(20-8-4-18(30)5-9-20)28-23(26(24)36)3-2-14-31-28/h2-17H,1H3,(H,33,37)
AuxInfo	1/1/N:29,1,2,9,10,5,6,3,4,7,8,11,12,13,14,15,25,22,19,18,20,16,17,27,21,26,23,24,28,38,31,30,34,32,33,35,36,37/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d5;s6;d3;s4;;;s1;d11;d12;s12;s2;s3d4;s5d6;s7d8;s11d16;s9d10;s16;d17;;s17;d25s26;s27;;s14d23;d13s24;s15s23s29;s18s24s25;s19s28;d26;d28;s20s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s29;s29;s29;s34;/rC:;.8707,-.4993,0;1.7494,3.0125,0;3.4844,3.0075,0;6.9431,-.0242,0;6.0672,-1.5219,0;7.8108,-.5317,0;6.9349,-2.0293,0;1.7523,4.0177,0;3.4873,4.0127,0;10.202,-.9196,0;11.2656,-3.414,0;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;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;13.6606,-2.4048,0;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;2.6242,5.5229,0;-.4326,-.2506,0;.8712,-.9993,0;1.316,2.7632,0;3.9163,2.7556,0;6.9452,.4758,0;5.6324,-1.7688,0;8.2445,-.2828,0;6.9306,-2.5293,0;1.3193,4.2677,0;3.9218,4.2601,0;9.7712,-.6659,0;10.929,-3.7837,0;-.4338,1.2576,0;11.0794,.0784,0;12.514,-3.9594,0;3.9191,1.2491,0;13.7618,-2.8944,0;13.5593,-1.9151,0;14.1502,-2.3035,0;5.2153,.483,0;
Duplicates	CHEMBL5185692
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185692.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185692.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185692.sdf