CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190977 (2533246)

Formula C₂₉H₂₁N₅O₃

MW 487.52

InChIKey SLJDSYDAGGVYQS-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 37

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 0

XLogP3 0

XLogP 4.05

logP 5.39

PSA 91.04

MR 142.623

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.77315

PM7_Total_Energy_ev -5660.1669

PM7_Electronic_Energy_ev -49666.38935

PM7_Dipole_Debye 7.56482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.305

PM7_LUMO_Energy_ev -1.277

PM7_COSMO_Area_square_ang 483.34

PM7_COSMO_Volue_cubic_ang 553.83

PM7_Electron_Affinity_ev 1.277

PM7_Ionization_Energy_ev 8.305

PM7_Energy_Gap_ev 7.028

PM7_Global_Hardness_ev 3.514

PM7_Global_Softness_ev 0.28457598178713717

PM7_Chemical_Potential_ev -4.791

PM7_Electronigativity_ev 4.791

PM7_Back_Donation_Energy_ev -0.8785

PM7_Electrophilicity_ev 3.266033153101878

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

SMILES c1ccc(cc1)n2c3c(cccn3)c(=O)c(c2)C(=O)Nc4ccc(cc4)Oc5ccnc6c5ccn6C

Canonical_SMILES O=C(c1cn(c2ccccc2)c2c(c1=O)cccn2)Nc1ccc(cc1)Oc1ccnc2c1ccn2C

InChI 1/C29H21N5O3/c1-33-17-14-22-25(13-16-31-27(22)33)37-21-11-9-19(10-12-21)32-29(36)24-18-34(20-6-3-2-4-7-20)28-23(26(24)35)8-5-15-30-28/h2-18H,1H3,(H,32,36)/f/h32H

InChI_3D 1S/C29H21N5O3/c1-33-17-14-22-25(13-16-31-27(22)33)37-21-11-9-19(10-12-21)32-29(36)24-18-34(20-6-3-2-4-7-20)28-23(26(24)35)8-5-15-30-28/h2-18H,1H3,(H,32,36)

AuxInfo 1/1/N:29,1,2,3,4,6,7,5,8,9,10,11,12,13,14,15,16,25,20,19,21,17,18,27,22,26,23,24,28,31,30,34,32,33,35,36,37/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;;;s4;d12;d13;s13;s5;d6s7;s8d9;s10d11;s12d17;s17;d18;;s18;d25s26;s27;;s15d23;d14s24;s16s23s29;s19s24s25;s20s28;d26;d28;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s29;s29;s29;s34;/rC:2.6213,4.5229,0;3.4873,4.0229,0;1.7523,4.0279,0;;.8707,-.4993,0;3.4844,3.0177,0;1.7494,3.0227,0;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;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;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;2.6227,5.0229,0;3.9207,4.2722,0;1.3204,4.2798,0;-.4326,-.2506,0;.8712,-.9993,0;3.9174,2.7677,0;1.3149,2.7753,0;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;-.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 CHEMBL5190977

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190977.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190977.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190977.sdf

Formula	C₂₉H₂₁N₅O₃
MW	487.52
InChIKey	SLJDSYDAGGVYQS-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	37
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	0
XLogP3	0
XLogP	4.05
logP	5.39
PSA	91.04
MR	142.623
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.77315
PM7_Total_Energy_ev	-5660.1669
PM7_Electronic_Energy_ev	-49666.38935
PM7_Dipole_Debye	7.56482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.305
PM7_LUMO_Energy_ev	-1.277
PM7_COSMO_Area_square_ang	483.34
PM7_COSMO_Volue_cubic_ang	553.83
PM7_Electron_Affinity_ev	1.277
PM7_Ionization_Energy_ev	8.305
PM7_Energy_Gap_ev	7.028
PM7_Global_Hardness_ev	3.514
PM7_Global_Softness_ev	0.28457598178713717
PM7_Chemical_Potential_ev	-4.791
PM7_Electronigativity_ev	4.791
PM7_Back_Donation_Energy_ev	-0.8785
PM7_Electrophilicity_ev	3.266033153101878
OPENEYE_Name	~{N}-[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-4-oxo-1-phenyl-1,8-naphthyridine-3-carboxamide
SMILES	c1ccc(cc1)n2c3c(cccn3)c(=O)c(c2)C(=O)Nc4ccc(cc4)Oc5ccnc6c5ccn6C
Canonical_SMILES	O=C(c1cn(c2ccccc2)c2c(c1=O)cccn2)Nc1ccc(cc1)Oc1ccnc2c1ccn2C
InChI	1/C29H21N5O3/c1-33-17-14-22-25(13-16-31-27(22)33)37-21-11-9-19(10-12-21)32-29(36)24-18-34(20-6-3-2-4-7-20)28-23(26(24)35)8-5-15-30-28/h2-18H,1H3,(H,32,36)/f/h32H
InChI_3D	1S/C29H21N5O3/c1-33-17-14-22-25(13-16-31-27(22)33)37-21-11-9-19(10-12-21)32-29(36)24-18-34(20-6-3-2-4-7-20)28-23(26(24)35)8-5-15-30-28/h2-18H,1H3,(H,32,36)
AuxInfo	1/1/N:29,1,2,3,4,6,7,5,8,9,10,11,12,13,14,15,16,25,20,19,21,17,18,27,22,26,23,24,28,31,30,34,32,33,35,36,37/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;;;s4;d12;d13;s13;s5;d6s7;s8d9;s10d11;s12d17;s17;d18;;s18;d25s26;s27;;s15d23;d14s24;s16s23s29;s19s24s25;s20s28;d26;d28;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s29;s29;s29;s34;/rC:2.6213,4.5229,0;3.4873,4.0229,0;1.7523,4.0279,0;;.8707,-.4993,0;3.4844,3.0177,0;1.7494,3.0227,0;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;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;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;2.6227,5.0229,0;3.9207,4.2722,0;1.3204,4.2798,0;-.4326,-.2506,0;.8712,-.9993,0;3.9174,2.7677,0;1.3149,2.7753,0;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;-.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	CHEMBL5190977
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190977.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190977.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190977.sdf