CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109329 (10015)

Formula C₂₅H₂₄N₈O

MW 452.52

InChIKey XMZXIXKACCBNIE-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 5.5492

PSA 107.76

MR 132.07

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.20603

PM7_Total_Energy_ev -5176.85066

PM7_Electronic_Energy_ev -45480.94685

PM7_Dipole_Debye 6.81283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.452

PM7_LUMO_Energy_ev -0.798

PM7_COSMO_Area_square_ang 475.96

PM7_COSMO_Volue_cubic_ang 544.12

PM7_Electron_Affinity_ev 0.798

PM7_Ionization_Energy_ev 8.452

PM7_Energy_Gap_ev 7.654

PM7_Global_Hardness_ev 3.827

PM7_Global_Softness_ev 0.26130128037627387

PM7_Chemical_Potential_ev -4.625

PM7_Electronigativity_ev 4.625

PM7_Back_Donation_Energy_ev -0.95675

PM7_Electrophilicity_ev 2.7946988502743664

OPENEYE_Name 4-[(~{E})-dimethylaminoazo]-~{N}-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide

SMILES c1cc(cnc1)c2ccnc(n2)Nc3cc(ccc3C)NC(=O)c4ccc(cc4)N=NN(C)C

Canonical_SMILES CN(/N=N/c1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C)C

InChI 1/C25H24N8O/c1-17-6-9-21(28-24(34)18-7-10-20(11-8-18)31-32-33(2)3)15-23(17)30-25-27-14-12-22(29-25)19-5-4-13-26-16-19/h4-16H,1-3H3,(H,28,34)(H,27,29,30)/f/h28,30H

InChI_3D 1S/C25H24N8O/c1-17-6-9-21(28-24(34)18-7-10-20(11-8-18)31-32-33(2)3)15-23(17)30-25-27-14-12-22(29-25)19-5-4-13-26-16-19/h4-16H,1-3H3,(H,28,34)(H,27,29,30)/b32-31+

AuxInfo 1/1/N:23,24,25,1,2,5,3,4,8,6,7,9,11,12,10,13,16,15,14,17,18,20,19,22,21,26,27,32,28,31,29,30,33,34/E:(2,3)(7,8)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;d5;;;s1;d9;;s2d13;s3d4;s5;s6d7;s8d10;s10d16;s9s14;;s15;s16;;;d11s13;s12d21;d20s21;s17;w29;s19s21;s18s22;s24s25s30;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s25;s31;s32;/rC:-.8675,.4975,0;;6.0887,-4.5079,0;4.3537,-4.5129,0;6.9439,-.0066,0;6.0916,-5.5131,0;4.3566,-5.5181,0;6.9424,-1.0066,0;1.7286,-1.0037,0;5.2073,-1.0091,0;-.8675,1.5027,0;2.5983,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;5.2198,-4.0129,0;6.0726,.4947,0;5.2256,-6.0233,0;6.0786,-1.5104,0;5.1999,-.0039,0;1.7328,-.0038,0;3.4679,-.0064,0;5.2169,-3.0129,0;6.0741,1.4947,0;6.9663,-9.0183,0;5.2342,-9.0233,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;5.2285,-7.0233,0;6.0959,-7.5208,0;4.3332,.4948,0;6.0814,-2.5104,0;6.0988,-8.5208,0;4.3494,-2.5154,0;-1.3001,.2469,0;0,-.5,0;6.5206,-4.256,0;3.9203,-4.2635,0;7.3769,.2434,0;6.5261,-5.7605,0;3.9236,-5.7681,0;7.3758,-1.256,0;1.2949,-1.2525,0;4.7754,-1.261,0;-1.3012,1.7514,0;2.5961,-2.0075,0;1.3012,1.7514,0;6.5741,1.494,0;5.5741,1.4955,0;6.0749,1.9947,0;7.215,-8.5845,0;6.7175,-9.452,0;7.4,-9.267,0;5.4855,-9.4556,0;4.983,-8.591,0;4.8019,-9.2745,0;4.3325,.9948,0;6.5152,-2.7591,0;

Duplicates CHEMBL109329

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109329.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109329.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109329.sdf

Formula	C₂₅H₂₄N₈O
MW	452.52
InChIKey	XMZXIXKACCBNIE-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	5.5492
PSA	107.76
MR	132.07
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.20603
PM7_Total_Energy_ev	-5176.85066
PM7_Electronic_Energy_ev	-45480.94685
PM7_Dipole_Debye	6.81283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.452
PM7_LUMO_Energy_ev	-0.798
PM7_COSMO_Area_square_ang	475.96
PM7_COSMO_Volue_cubic_ang	544.12
PM7_Electron_Affinity_ev	0.798
PM7_Ionization_Energy_ev	8.452
PM7_Energy_Gap_ev	7.654
PM7_Global_Hardness_ev	3.827
PM7_Global_Softness_ev	0.26130128037627387
PM7_Chemical_Potential_ev	-4.625
PM7_Electronigativity_ev	4.625
PM7_Back_Donation_Energy_ev	-0.95675
PM7_Electrophilicity_ev	2.7946988502743664
OPENEYE_Name	4-[(~{E})-dimethylaminoazo]-~{N}-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide
SMILES	c1cc(cnc1)c2ccnc(n2)Nc3cc(ccc3C)NC(=O)c4ccc(cc4)N=NN(C)C
Canonical_SMILES	CN(/N=N/c1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C)C
InChI	1/C25H24N8O/c1-17-6-9-21(28-24(34)18-7-10-20(11-8-18)31-32-33(2)3)15-23(17)30-25-27-14-12-22(29-25)19-5-4-13-26-16-19/h4-16H,1-3H3,(H,28,34)(H,27,29,30)/f/h28,30H
InChI_3D	1S/C25H24N8O/c1-17-6-9-21(28-24(34)18-7-10-20(11-8-18)31-32-33(2)3)15-23(17)30-25-27-14-12-22(29-25)19-5-4-13-26-16-19/h4-16H,1-3H3,(H,28,34)(H,27,29,30)/b32-31+
AuxInfo	1/1/N:23,24,25,1,2,5,3,4,8,6,7,9,11,12,10,13,16,15,14,17,18,20,19,22,21,26,27,32,28,31,29,30,33,34/E:(2,3)(7,8)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;d5;;;s1;d9;;s2d13;s3d4;s5;s6d7;s8d10;s10d16;s9s14;;s15;s16;;;d11s13;s12d21;d20s21;s17;w29;s19s21;s18s22;s24s25s30;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s25;s31;s32;/rC:-.8675,.4975,0;;6.0887,-4.5079,0;4.3537,-4.5129,0;6.9439,-.0066,0;6.0916,-5.5131,0;4.3566,-5.5181,0;6.9424,-1.0066,0;1.7286,-1.0037,0;5.2073,-1.0091,0;-.8675,1.5027,0;2.5983,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;5.2198,-4.0129,0;6.0726,.4947,0;5.2256,-6.0233,0;6.0786,-1.5104,0;5.1999,-.0039,0;1.7328,-.0038,0;3.4679,-.0064,0;5.2169,-3.0129,0;6.0741,1.4947,0;6.9663,-9.0183,0;5.2342,-9.0233,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;5.2285,-7.0233,0;6.0959,-7.5208,0;4.3332,.4948,0;6.0814,-2.5104,0;6.0988,-8.5208,0;4.3494,-2.5154,0;-1.3001,.2469,0;0,-.5,0;6.5206,-4.256,0;3.9203,-4.2635,0;7.3769,.2434,0;6.5261,-5.7605,0;3.9236,-5.7681,0;7.3758,-1.256,0;1.2949,-1.2525,0;4.7754,-1.261,0;-1.3012,1.7514,0;2.5961,-2.0075,0;1.3012,1.7514,0;6.5741,1.494,0;5.5741,1.4955,0;6.0749,1.9947,0;7.215,-8.5845,0;6.7175,-9.452,0;7.4,-9.267,0;5.4855,-9.4556,0;4.983,-8.591,0;4.8019,-9.2745,0;4.3325,.9948,0;6.5152,-2.7591,0;
Duplicates	CHEMBL109329
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109329.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109329.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109329.sdf