CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198569_p7 (2541495)

Formula C₂₈H₃₁Cl₂N₈O₂

MW 582.51

InChIKey VOZIDBQIYRSKJX-XEMGDAFRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.88

logP 6.2498

PSA 101.76

MR 167.179

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.77465

PM7_Total_Energy_ev -6463.10708

PM7_Electronic_Energy_ev -69219.76087

PM7_Dipole_Debye 21.95881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.772

PM7_LUMO_Energy_ev -3.608

PM7_COSMO_Area_square_ang 510.45

PM7_COSMO_Volue_cubic_ang 657.11

PM7_Electron_Affinity_ev 3.608

PM7_Ionization_Energy_ev 10.772

PM7_Energy_Gap_ev 7.164

PM7_Global_Hardness_ev 3.582

PM7_Global_Softness_ev 0.27917364600781686

PM7_Chemical_Potential_ev -7.19

PM7_Electronigativity_ev 7.19

PM7_Back_Donation_Energy_ev -0.8955

PM7_Electrophilicity_ev 7.216094360692351

OPENEYE_Name 4-[2-(2,6-dichloro-3,5-dimethoxy-anilino)-3-pyridyl]-~{N}-[3-(4-ethylpiperazin-4-ium-1-yl)phenyl]-1,3,5-triazin-2-amine

SMILES c1cc(cc(c1)Nc2ncnc(n2)c3cccnc3Nc4c(c(cc(c4Cl)OC)OC)Cl)N5CC[NH+](CC5)CC

Canonical_SMILES COc1cc(OC)c(c(c1Cl)Nc1ncccc1c1ncnc(n1)Nc1cccc(c1)N1CC[NH+](CC1)CC)Cl

InChI 1/C28H30Cl2N8O2/c1-4-37-11-13-38(14-12-37)19-8-5-7-18(15-19)34-28-33-17-32-27(36-28)20-9-6-10-31-26(20)35-25-23(29)21(39-2)16-22(40-3)24(25)30/h5-10,15-17H,4,11-14H2,1-3H3,(H,31,35)(H,32,33,34,36)/p+1/fC28H31Cl2N8O2/h34-35,37H/q+1

InChI_3D 1S/C28H30Cl2N8O2/c1-4-37-11-13-38(14-12-37)19-8-5-7-18(15-19)34-28-33-17-32-27(36-28)20-9-6-10-31-26(20)35-25-23(29)21(39-2)16-22(40-3)24(25)30/h5-10,15-17H,4,11-14H2,1-3H3,(H,31,35)(H,32,33,34,36)/p+1

AuxInfo 1/1/N:25,26,27,28,1,2,5,4,3,8,23,24,21,22,6,7,9,12,11,10,14,15,16,17,13,18,19,20,39,40,29,30,31,36,35,32,34,33,37,38/E:(2,3)(11,12)(13,14)(21,22)(23,24)(29,30)(39,40)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;;s3;s4d6;d5s6;;d7;s7;d13s14;s13d15;d10;s10;;;;s21;s22;;;;s25;d8s18;d9s19;s9d20;d19s20;s11s21s22;s23s24s28;s13s18;s12s20;s14s26;s15s27;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s35;s36;s34;/rC:.6306,-3.3773,0;-.8675,.4975,0;;.6291,-4.3773,0;1.5034,-2.8785,0;2.3642,-4.3848,0;1.7528,5.0052,0;-.8675,1.5027,0;4.1169,-.3823,0;.8675,.4975,0;1.4915,-4.8836,0;2.3746,-3.3798,0;1.7379,3.0001,0;2.6144,4.4976,0;.8793,4.5078,0;2.6114,3.4976,0;.8675,3.5027,0;.8675,1.5027,0;2.3818,-.3797,0;3.2472,-1.8836,0;2.3501,-6.3863,0;.6154,-6.3761,0;2.3443,-7.3913,0;.6095,-7.3812,0;3.2333,-10.0073,0;4.3464,4.4874,0;-.8527,4.5231,0;2.5935,-9.2387,0;0,2.0104,0;3.2471,.1216,0;4.1214,-1.3874,0;2.3774,-1.3797,0;1.4857,-5.8836,0;1.4739,-7.8938,0;1.735,2.0001,0;3.2428,-2.8836,0;3.4834,4.9925,0;.0178,5.0154,0;3.4752,2.9937,0;-.0015,3.0078,0;.1984,-3.126,0;-1.3001,.2469,0;0,-.5,0;.195,-4.6254,0;1.5041,-2.3785,0;2.7954,-4.638,0;1.7565,5.5052,0;-1.3012,1.7514,0;4.5495,-.1316,0;2.523,-5.9171,0;2.8421,-6.4755,0;.1224,-6.4596,0;.448,-5.905,0;2.837,-7.3065,0;2.5143,-7.8615,0;.4339,-7.8494,0;.1178,-7.2905,0;2.849,-10.3272,0;3.6176,-9.6874,0;3.5532,-10.3916,0;4.0939,4.0559,0;4.599,4.9189,0;4.778,4.2348,0;-.6065,4.0879,0;-1.0988,4.9583,0;-1.2879,4.277,0;2.2092,-9.5586,0;2.9778,-8.9189,0;2.1673,1.7489,0;3.6747,-3.1355,0;1.1495,-8.2743,0;

Duplicates CHEMBL5198569_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198569_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198569_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198569_p7.sdf

Formula	C₂₈H₃₁Cl₂N₈O₂
MW	582.51
InChIKey	VOZIDBQIYRSKJX-XEMGDAFRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.88
logP	6.2498
PSA	101.76
MR	167.179
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.77465
PM7_Total_Energy_ev	-6463.10708
PM7_Electronic_Energy_ev	-69219.76087
PM7_Dipole_Debye	21.95881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.772
PM7_LUMO_Energy_ev	-3.608
PM7_COSMO_Area_square_ang	510.45
PM7_COSMO_Volue_cubic_ang	657.11
PM7_Electron_Affinity_ev	3.608
PM7_Ionization_Energy_ev	10.772
PM7_Energy_Gap_ev	7.164
PM7_Global_Hardness_ev	3.582
PM7_Global_Softness_ev	0.27917364600781686
PM7_Chemical_Potential_ev	-7.19
PM7_Electronigativity_ev	7.19
PM7_Back_Donation_Energy_ev	-0.8955
PM7_Electrophilicity_ev	7.216094360692351
OPENEYE_Name	4-[2-(2,6-dichloro-3,5-dimethoxy-anilino)-3-pyridyl]-~{N}-[3-(4-ethylpiperazin-4-ium-1-yl)phenyl]-1,3,5-triazin-2-amine
SMILES	c1cc(cc(c1)Nc2ncnc(n2)c3cccnc3Nc4c(c(cc(c4Cl)OC)OC)Cl)N5CC[NH+](CC5)CC
Canonical_SMILES	COc1cc(OC)c(c(c1Cl)Nc1ncccc1c1ncnc(n1)Nc1cccc(c1)N1CC[NH+](CC1)CC)Cl
InChI	1/C28H30Cl2N8O2/c1-4-37-11-13-38(14-12-37)19-8-5-7-18(15-19)34-28-33-17-32-27(36-28)20-9-6-10-31-26(20)35-25-23(29)21(39-2)16-22(40-3)24(25)30/h5-10,15-17H,4,11-14H2,1-3H3,(H,31,35)(H,32,33,34,36)/p+1/fC28H31Cl2N8O2/h34-35,37H/q+1
InChI_3D	1S/C28H30Cl2N8O2/c1-4-37-11-13-38(14-12-37)19-8-5-7-18(15-19)34-28-33-17-32-27(36-28)20-9-6-10-31-26(20)35-25-23(29)21(39-2)16-22(40-3)24(25)30/h5-10,15-17H,4,11-14H2,1-3H3,(H,31,35)(H,32,33,34,36)/p+1
AuxInfo	1/1/N:25,26,27,28,1,2,5,4,3,8,23,24,21,22,6,7,9,12,11,10,14,15,16,17,13,18,19,20,39,40,29,30,31,36,35,32,34,33,37,38/E:(2,3)(11,12)(13,14)(21,22)(23,24)(29,30)(39,40)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;;s3;s4d6;d5s6;;d7;s7;d13s14;s13d15;d10;s10;;;;s21;s22;;;;s25;d8s18;d9s19;s9d20;d19s20;s11s21s22;s23s24s28;s13s18;s12s20;s14s26;s15s27;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s35;s36;s34;/rC:.6306,-3.3773,0;-.8675,.4975,0;;.6291,-4.3773,0;1.5034,-2.8785,0;2.3642,-4.3848,0;1.7528,5.0052,0;-.8675,1.5027,0;4.1169,-.3823,0;.8675,.4975,0;1.4915,-4.8836,0;2.3746,-3.3798,0;1.7379,3.0001,0;2.6144,4.4976,0;.8793,4.5078,0;2.6114,3.4976,0;.8675,3.5027,0;.8675,1.5027,0;2.3818,-.3797,0;3.2472,-1.8836,0;2.3501,-6.3863,0;.6154,-6.3761,0;2.3443,-7.3913,0;.6095,-7.3812,0;3.2333,-10.0073,0;4.3464,4.4874,0;-.8527,4.5231,0;2.5935,-9.2387,0;0,2.0104,0;3.2471,.1216,0;4.1214,-1.3874,0;2.3774,-1.3797,0;1.4857,-5.8836,0;1.4739,-7.8938,0;1.735,2.0001,0;3.2428,-2.8836,0;3.4834,4.9925,0;.0178,5.0154,0;3.4752,2.9937,0;-.0015,3.0078,0;.1984,-3.126,0;-1.3001,.2469,0;0,-.5,0;.195,-4.6254,0;1.5041,-2.3785,0;2.7954,-4.638,0;1.7565,5.5052,0;-1.3012,1.7514,0;4.5495,-.1316,0;2.523,-5.9171,0;2.8421,-6.4755,0;.1224,-6.4596,0;.448,-5.905,0;2.837,-7.3065,0;2.5143,-7.8615,0;.4339,-7.8494,0;.1178,-7.2905,0;2.849,-10.3272,0;3.6176,-9.6874,0;3.5532,-10.3916,0;4.0939,4.0559,0;4.599,4.9189,0;4.778,4.2348,0;-.6065,4.0879,0;-1.0988,4.9583,0;-1.2879,4.277,0;2.2092,-9.5586,0;2.9778,-8.9189,0;2.1673,1.7489,0;3.6747,-3.1355,0;1.1495,-8.2743,0;
Duplicates	CHEMBL5198569_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198569_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198569_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198569_p7.sdf