CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199221 (2542177)

Formula C₃₀H₂₃N₅O₄

MW 517.54

InChIKey MQPKMJSEIJPDES-NSJMMFDCNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.91

logP 5.3986

PSA 100.27

MR 149.115

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.88978

PM7_Total_Energy_ev -6105.08772

PM7_Electronic_Energy_ev -54329.95757

PM7_Dipole_Debye 8.75351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.278

PM7_LUMO_Energy_ev -1.229

PM7_COSMO_Area_square_ang 512.98

PM7_COSMO_Volue_cubic_ang 586.21

PM7_Electron_Affinity_ev 1.229

PM7_Ionization_Energy_ev 8.278

PM7_Energy_Gap_ev 7.049

PM7_Global_Hardness_ev 3.5245

PM7_Global_Softness_ev 0.2837281883955171

PM7_Chemical_Potential_ev -4.7535

PM7_Electronigativity_ev 4.7535

PM7_Back_Donation_Energy_ev -0.881125

PM7_Electrophilicity_ev 3.2055273443041568

OPENEYE_Name 1-(4-methoxyphenyl)-~{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)OC

Canonical_SMILES COc1ccc(cc1)n1cc(C(=O)Nc2ccc(cc2)Oc2ccnc3c2ccn3C)c(=O)c2c1nccc2

InChI 1/C30H23N5O4/c1-34-17-14-23-26(13-16-32-28(23)34)39-22-9-5-19(6-10-22)33-30(37)25-18-35(20-7-11-21(38-2)12-8-20)29-24(27(25)36)4-3-15-31-29/h3-18H,1-2H3,(H,33,37)/f/h33H

InChI_3D 1S/C30H23N5O4/c1-34-17-14-23-26(13-16-32-28(23)34)39-22-9-5-19(6-10-22)33-30(37)25-18-35(20-7-11-21(38-2)12-8-20)29-24(27(25)36)4-3-15-31-29/h3-18H,1-2H3,(H,33,37)

AuxInfo 1/1/N:29,30,1,2,5,6,3,4,9,10,7,8,11,12,13,14,15,25,19,18,21,20,16,17,27,22,26,23,24,28,32,31,35,33,34,36,37,39,38/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;;;s1;d11;d12;s12;s2;s3d4;s5d6;s9d10;s7d8;s11d16;s16;d17;;s17;d25s26;s27;;;s14d23;d13s24;s15s23s29;s18s24s25;s19s28;d26;d28;s20s22;s21s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s29;s29;s29;s30;s30;s30;s35;/rC:;.8707,-.4993,0;3.4844,3.0075,0;1.7494,3.0125,0;6.9431,-.0242,0;6.0672,-1.5219,0;3.4873,4.0127,0;1.7523,4.0177,0;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;2.6213,4.5229,0;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;3.4917,6.0204,0;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;3.9163,2.7556,0;1.316,2.7632,0;6.9452,.4758,0;5.6324,-1.7688,0;3.9218,4.2601,0;1.3193,4.2677,0;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;3.7404,5.5866,0;3.2429,6.4541,0;3.9254,6.2691,0;5.2153,.483,0;

Duplicates CHEMBL5199221

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199221.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199221.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199221.sdf

Formula	C₃₀H₂₃N₅O₄
MW	517.54
InChIKey	MQPKMJSEIJPDES-NSJMMFDCNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.91
logP	5.3986
PSA	100.27
MR	149.115
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.88978
PM7_Total_Energy_ev	-6105.08772
PM7_Electronic_Energy_ev	-54329.95757
PM7_Dipole_Debye	8.75351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.278
PM7_LUMO_Energy_ev	-1.229
PM7_COSMO_Area_square_ang	512.98
PM7_COSMO_Volue_cubic_ang	586.21
PM7_Electron_Affinity_ev	1.229
PM7_Ionization_Energy_ev	8.278
PM7_Energy_Gap_ev	7.049
PM7_Global_Hardness_ev	3.5245
PM7_Global_Softness_ev	0.2837281883955171
PM7_Chemical_Potential_ev	-4.7535
PM7_Electronigativity_ev	4.7535
PM7_Back_Donation_Energy_ev	-0.881125
PM7_Electrophilicity_ev	3.2055273443041568
OPENEYE_Name	1-(4-methoxyphenyl)-~{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)OC
Canonical_SMILES	COc1ccc(cc1)n1cc(C(=O)Nc2ccc(cc2)Oc2ccnc3c2ccn3C)c(=O)c2c1nccc2
InChI	1/C30H23N5O4/c1-34-17-14-23-26(13-16-32-28(23)34)39-22-9-5-19(6-10-22)33-30(37)25-18-35(20-7-11-21(38-2)12-8-20)29-24(27(25)36)4-3-15-31-29/h3-18H,1-2H3,(H,33,37)/f/h33H
InChI_3D	1S/C30H23N5O4/c1-34-17-14-23-26(13-16-32-28(23)34)39-22-9-5-19(6-10-22)33-30(37)25-18-35(20-7-11-21(38-2)12-8-20)29-24(27(25)36)4-3-15-31-29/h3-18H,1-2H3,(H,33,37)
AuxInfo	1/1/N:29,30,1,2,5,6,3,4,9,10,7,8,11,12,13,14,15,25,19,18,21,20,16,17,27,22,26,23,24,28,32,31,35,33,34,36,37,39,38/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;;;s1;d11;d12;s12;s2;s3d4;s5d6;s9d10;s7d8;s11d16;s16;d17;;s17;d25s26;s27;;;s14d23;d13s24;s15s23s29;s18s24s25;s19s28;d26;d28;s20s22;s21s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s29;s29;s29;s30;s30;s30;s35;/rC:;.8707,-.4993,0;3.4844,3.0075,0;1.7494,3.0125,0;6.9431,-.0242,0;6.0672,-1.5219,0;3.4873,4.0127,0;1.7523,4.0177,0;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;2.6213,4.5229,0;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;3.4917,6.0204,0;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;3.9163,2.7556,0;1.316,2.7632,0;6.9452,.4758,0;5.6324,-1.7688,0;3.9218,4.2601,0;1.3193,4.2677,0;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;3.7404,5.5866,0;3.2429,6.4541,0;3.9254,6.2691,0;5.2153,.483,0;
Duplicates	CHEMBL5199221
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199221.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199221.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199221.sdf