CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188957 (2530973)

Formula C₂₈H₁₉N₅O₃

MW 473.49

InChIKey ZKAPNZROIMOLAK-TVBGBDJRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 60

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 0

XLogP3 0

XLogP 3.9

logP 5.3796

PSA 101.9

MR 137.722

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.20607

PM7_Total_Energy_ev -5510.42052

PM7_Electronic_Energy_ev -47319.74299

PM7_Dipole_Debye 7.92124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.384

PM7_LUMO_Energy_ev -1.3

PM7_COSMO_Area_square_ang 464.52

PM7_COSMO_Volue_cubic_ang 530.6

PM7_Electron_Affinity_ev 1.3

PM7_Ionization_Energy_ev 8.384

PM7_Energy_Gap_ev 7.084

PM7_Global_Hardness_ev 3.542

PM7_Global_Softness_ev 0.282326369282891

PM7_Chemical_Potential_ev -4.842

PM7_Electronigativity_ev 4.842

PM7_Back_Donation_Energy_ev -0.8855

PM7_Electrophilicity_ev 3.309565782044043

OPENEYE_Name 4-oxo-1-phenyl-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide

SMILES c1ccc(cc1)n2c3c(cccn3)c(=O)c(c2)C(=O)Nc4ccc(cc4)Oc5ccnc6c5cc[nH]6

Canonical_SMILES O=C(c1cn(c2ccccc2)c2c(c1=O)cccn2)Nc1ccc(cc1)Oc1ccnc2c1cc[nH]2

InChI 1/C28H19N5O3/c34-25-22-7-4-14-31-27(22)33(19-5-2-1-3-6-19)17-23(25)28(35)32-18-8-10-20(11-9-18)36-24-13-16-30-26-21(24)12-15-29-26/h1-17H,(H,29,30)(H,32,35)/f/h29,32H

InChI_3D 1S/C28H19N5O3/c34-25-22-7-4-14-31-27(22)33(19-5-2-1-3-6-19)17-23(25)28(35)32-18-8-10-20(11-9-18)36-24-13-16-30-26-21(24)12-15-29-26/h1-17H,(H,29,30)(H,32,35)

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,9,10,11,13,12,14,16,15,25,20,19,21,17,18,27,22,26,23,24,28,31,29,30,33,32,34,35,36/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;;;s4;d12;d13;s13;s5;d6s7;s8d9;s10d11;s12d17;s17;d18;;s18;d25s26;s27;s15d23;d14s24;s16s23;s19s24s25;s20s28;d26;d28;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s31;s33;/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;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;13.1709,-2.506,0;5.2153,.483,0;

Duplicates CHEMBL5188957

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188957.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188957.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188957.sdf

Formula	C₂₈H₁₉N₅O₃
MW	473.49
InChIKey	ZKAPNZROIMOLAK-TVBGBDJRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	60
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	0
XLogP3	0
XLogP	3.9
logP	5.3796
PSA	101.9
MR	137.722
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.20607
PM7_Total_Energy_ev	-5510.42052
PM7_Electronic_Energy_ev	-47319.74299
PM7_Dipole_Debye	7.92124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.384
PM7_LUMO_Energy_ev	-1.3
PM7_COSMO_Area_square_ang	464.52
PM7_COSMO_Volue_cubic_ang	530.6
PM7_Electron_Affinity_ev	1.3
PM7_Ionization_Energy_ev	8.384
PM7_Energy_Gap_ev	7.084
PM7_Global_Hardness_ev	3.542
PM7_Global_Softness_ev	0.282326369282891
PM7_Chemical_Potential_ev	-4.842
PM7_Electronigativity_ev	4.842
PM7_Back_Donation_Energy_ev	-0.8855
PM7_Electrophilicity_ev	3.309565782044043
OPENEYE_Name	4-oxo-1-phenyl-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide
SMILES	c1ccc(cc1)n2c3c(cccn3)c(=O)c(c2)C(=O)Nc4ccc(cc4)Oc5ccnc6c5cc[nH]6
Canonical_SMILES	O=C(c1cn(c2ccccc2)c2c(c1=O)cccn2)Nc1ccc(cc1)Oc1ccnc2c1cc[nH]2
InChI	1/C28H19N5O3/c34-25-22-7-4-14-31-27(22)33(19-5-2-1-3-6-19)17-23(25)28(35)32-18-8-10-20(11-9-18)36-24-13-16-30-26-21(24)12-15-29-26/h1-17H,(H,29,30)(H,32,35)/f/h29,32H
InChI_3D	1S/C28H19N5O3/c34-25-22-7-4-14-31-27(22)33(19-5-2-1-3-6-19)17-23(25)28(35)32-18-8-10-20(11-9-18)36-24-13-16-30-26-21(24)12-15-29-26/h1-17H,(H,29,30)(H,32,35)
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,9,10,11,13,12,14,16,15,25,20,19,21,17,18,27,22,26,23,24,28,31,29,30,33,32,34,35,36/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;;;s4;d12;d13;s13;s5;d6s7;s8d9;s10d11;s12d17;s17;d18;;s18;d25s26;s27;s15d23;d14s24;s16s23;s19s24s25;s20s28;d26;d28;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s31;s33;/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;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;13.1709,-2.506,0;5.2153,.483,0;
Duplicates	CHEMBL5188957
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188957.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188957.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188957.sdf