CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198995 (2541947)

Formula C₂₆H₂₄N₈O

MW 464.53

InChIKey YUZARRWDPAEVBC-RDLVCOQVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 6.0949

PSA 108.79

MR 139.36

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.53669

PM7_Total_Energy_ev -5300.21495

PM7_Electronic_Energy_ev -52001.33458

PM7_Dipole_Debye 6.20746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.895

PM7_LUMO_Energy_ev -0.363

PM7_COSMO_Area_square_ang 420.8

PM7_COSMO_Volue_cubic_ang 562.19

PM7_Electron_Affinity_ev 0.363

PM7_Ionization_Energy_ev 7.895

PM7_Energy_Gap_ev 7.532

PM7_Global_Hardness_ev 3.766

PM7_Global_Softness_ev 0.2655337227827934

PM7_Chemical_Potential_ev -4.129

PM7_Electronigativity_ev 4.129

PM7_Back_Donation_Energy_ev -0.9415

PM7_Electrophilicity_ev 2.263494556558683

OPENEYE_Name 1-[3-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-phenyl-urea

SMILES c1ccc(cc1)NC(=O)Nc2cccc(c2)Nc3nccc(n3)Nc4ccc5c(c4)nn(c5C)C

Canonical_SMILES O=C(Nc1ccccc1)Nc1cccc(c1)Nc1nccc(n1)Nc1ccc2c(c1)nn(c2C)C

InChI 1/C26H24N8O/c1-17-22-12-11-21(16-23(22)33-34(17)2)28-24-13-14-27-25(32-24)29-19-9-6-10-20(15-19)31-26(35)30-18-7-4-3-5-8-18/h3-16H,1-2H3,(H2,30,31,35)(H2,27,28,29,32)/f/h28-31H

InChI_3D 1S/C26H24N8O/c1-17-22-12-11-21(16-23(22)33-34(17)2)28-24-13-14-27-25(32-24)29-19-9-6-10-20(15-19)31-26(35)30-18-7-4-3-5-8-18/h3-16H,1-2H3,(H2,30,31,35)(H2,27,28,29,32)

AuxInfo 1/1/N:25,26,1,2,3,4,6,7,8,9,10,5,11,14,13,12,21,17,19,20,18,15,16,22,23,24,27,31,32,33,34,29,28,30,35/E:(4,5)(7,8)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s4;d5;;;;d11;s5;s12s15;d6s7;s10d12;s8d13;d9s13;d15;s11;;;s21;;s14d23;d16;d22s23;s21s26s28;s18s22;s19s23;s17s24;s20s24;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s26;s31;s32;s33;s34;/rC:-10.3943,-3.0597,0;-10.4045,-2.0597,0;-9.5261,-3.5559,0;-4.3092,-3.5181,0;.868,-.4979,0;-9.5376,-1.5508,0;-8.6593,-3.047,0;-3.4483,-3.0093,0;-5.1834,-3.0218,0;;-2.5981,1.5006,0;.868,1.5137,0;-4.3268,-1.513,0;-3.4671,.9955,0;1.736,-.0013,0;1.736,1.0058,0;-8.6606,-2.0419,0;0,1.0058,0;-3.4527,-2.0093,0;-5.1966,-2.0168,0;2.6938,-.3126,0;-1.732,1.0008,0;-2.5953,-.5043,0;-6.9286,-2.0293,0;3.0028,-1.2637,0;4.2858,.5023,0;-3.47,-.0094,0;2.6938,1.3168,0;-1.7264,.0008,0;3.2858,.5022,0;-.8675,1.5033,0;-2.5895,-1.5043,0;-7.7982,-1.5356,0;-6.0662,-1.5231,0;-6.9214,-3.0293,0;-10.8255,-3.3128,0;-10.8397,-1.8135,0;-9.5232,-4.0559,0;-4.3049,-4.0181,0;.8677,-.9979,0;-9.5427,-1.0508,0;-8.2252,-3.2952,0;-3.0135,-3.2562,0;-5.6138,-3.2762,0;-.4327,-.2506,0;-2.5989,2.0006,0;.868,2.0137,0;-4.329,-1.013,0;-3.9001,1.2455,0;2.5272,-1.4182,0;3.4783,-1.1092,0;3.1573,-1.7392,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;-.8689,2.0033,0;-2.1551,-1.7518,0;-7.8019,-1.0356,0;-6.0699,-1.0231,0;

Duplicates CHEMBL5198995

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198995.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198995.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198995.sdf

Formula	C₂₆H₂₄N₈O
MW	464.53
InChIKey	YUZARRWDPAEVBC-RDLVCOQVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	6.0949
PSA	108.79
MR	139.36
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.53669
PM7_Total_Energy_ev	-5300.21495
PM7_Electronic_Energy_ev	-52001.33458
PM7_Dipole_Debye	6.20746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.895
PM7_LUMO_Energy_ev	-0.363
PM7_COSMO_Area_square_ang	420.8
PM7_COSMO_Volue_cubic_ang	562.19
PM7_Electron_Affinity_ev	0.363
PM7_Ionization_Energy_ev	7.895
PM7_Energy_Gap_ev	7.532
PM7_Global_Hardness_ev	3.766
PM7_Global_Softness_ev	0.2655337227827934
PM7_Chemical_Potential_ev	-4.129
PM7_Electronigativity_ev	4.129
PM7_Back_Donation_Energy_ev	-0.9415
PM7_Electrophilicity_ev	2.263494556558683
OPENEYE_Name	1-[3-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-phenyl-urea
SMILES	c1ccc(cc1)NC(=O)Nc2cccc(c2)Nc3nccc(n3)Nc4ccc5c(c4)nn(c5C)C
Canonical_SMILES	O=C(Nc1ccccc1)Nc1cccc(c1)Nc1nccc(n1)Nc1ccc2c(c1)nn(c2C)C
InChI	1/C26H24N8O/c1-17-22-12-11-21(16-23(22)33-34(17)2)28-24-13-14-27-25(32-24)29-19-9-6-10-20(15-19)31-26(35)30-18-7-4-3-5-8-18/h3-16H,1-2H3,(H2,30,31,35)(H2,27,28,29,32)/f/h28-31H
InChI_3D	1S/C26H24N8O/c1-17-22-12-11-21(16-23(22)33-34(17)2)28-24-13-14-27-25(32-24)29-19-9-6-10-20(15-19)31-26(35)30-18-7-4-3-5-8-18/h3-16H,1-2H3,(H2,30,31,35)(H2,27,28,29,32)
AuxInfo	1/1/N:25,26,1,2,3,4,6,7,8,9,10,5,11,14,13,12,21,17,19,20,18,15,16,22,23,24,27,31,32,33,34,29,28,30,35/E:(4,5)(7,8)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s4;d5;;;;d11;s5;s12s15;d6s7;s10d12;s8d13;d9s13;d15;s11;;;s21;;s14d23;d16;d22s23;s21s26s28;s18s22;s19s23;s17s24;s20s24;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s26;s31;s32;s33;s34;/rC:-10.3943,-3.0597,0;-10.4045,-2.0597,0;-9.5261,-3.5559,0;-4.3092,-3.5181,0;.868,-.4979,0;-9.5376,-1.5508,0;-8.6593,-3.047,0;-3.4483,-3.0093,0;-5.1834,-3.0218,0;;-2.5981,1.5006,0;.868,1.5137,0;-4.3268,-1.513,0;-3.4671,.9955,0;1.736,-.0013,0;1.736,1.0058,0;-8.6606,-2.0419,0;0,1.0058,0;-3.4527,-2.0093,0;-5.1966,-2.0168,0;2.6938,-.3126,0;-1.732,1.0008,0;-2.5953,-.5043,0;-6.9286,-2.0293,0;3.0028,-1.2637,0;4.2858,.5023,0;-3.47,-.0094,0;2.6938,1.3168,0;-1.7264,.0008,0;3.2858,.5022,0;-.8675,1.5033,0;-2.5895,-1.5043,0;-7.7982,-1.5356,0;-6.0662,-1.5231,0;-6.9214,-3.0293,0;-10.8255,-3.3128,0;-10.8397,-1.8135,0;-9.5232,-4.0559,0;-4.3049,-4.0181,0;.8677,-.9979,0;-9.5427,-1.0508,0;-8.2252,-3.2952,0;-3.0135,-3.2562,0;-5.6138,-3.2762,0;-.4327,-.2506,0;-2.5989,2.0006,0;.868,2.0137,0;-4.329,-1.013,0;-3.9001,1.2455,0;2.5272,-1.4182,0;3.4783,-1.1092,0;3.1573,-1.7392,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;-.8689,2.0033,0;-2.1551,-1.7518,0;-7.8019,-1.0356,0;-6.0699,-1.0231,0;
Duplicates	CHEMBL5198995
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198995.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198995.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198995.sdf