CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198569_p0 (2541494)

Formula C₂₈H₃₀Cl₂N₈O₂

MW 581.5

InChIKey VOZIDBQIYRSKJX-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.88

logP 6.0356

PSA 100.56

MR 166.216

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.04335

PM7_Total_Energy_ev -6455.58623

PM7_Electronic_Energy_ev -67548.08848

PM7_Dipole_Debye 2.86501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.002

PM7_LUMO_Energy_ev -1.115

PM7_COSMO_Area_square_ang 520.76

PM7_COSMO_Volue_cubic_ang 659.3

PM7_Electron_Affinity_ev 1.115

PM7_Ionization_Energy_ev 8.002

PM7_Energy_Gap_ev 6.887

PM7_Global_Hardness_ev 3.4435

PM7_Global_Softness_ev 0.2904022070567736

PM7_Chemical_Potential_ev -4.5585

PM7_Electronigativity_ev 4.5585

PM7_Back_Donation_Energy_ev -0.860875

PM7_Electrophilicity_ev 3.0172676419340787

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

SMILES c1cc(cc(c1)Nc2ncnc(n2)c3cccnc3Nc4c(c(cc(c4Cl)OC)OC)Cl)N5CCN(CC5)CC

Canonical_SMILES CCN1CCN(CC1)c1cccc(c1)Nc1ncnc(n1)c1cccnc1Nc1c(Cl)c(OC)cc(c1Cl)OC

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)/f/h34-35H

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)

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:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.2016,-3.0243,0;-.8675,.4975,0;;5.1943,-4.0243,0;4.3333,-2.5179,0;3.4592,-4.0166,0;1.7528,5.0052,0;-.8675,1.5027,0;3.4679,-.0063,0;.8675,.4975,0;4.3275,-4.523,0;3.4577,-3.0114,0;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;1.7328,-.0038,0;2.5982,-1.5076,0;5.1905,-6.0232,0;3.4557,-6.018,0;5.1875,-7.0283,0;3.4527,-7.0231,0;4.3127,-9.5332,0;4.3464,4.4874,0;-.8527,4.5231,0;4.3156,-8.5332,0;0,2.0104,0;2.5981,.4975,0;3.4724,-1.0115,0;1.7284,-1.0038,0;4.3245,-5.523,0;4.3186,-7.5332,0;1.735,2.0001,0;2.5938,-2.5076,0;3.4834,4.9925,0;.0178,5.0154,0;3.4752,2.9937,0;-.0015,3.0078,0;5.6361,-2.7768,0;-1.3001,.2469,0;0,-.5,0;5.6262,-4.2762,0;4.3369,-2.0179,0;3.0258,-4.266,0;1.7565,5.5052,0;-1.3012,1.7514,0;3.9006,.2443,0;5.362,-5.5535,0;5.6827,-6.111,0;2.9629,-6.103,0;3.2869,-5.5474,0;5.68,-6.9419,0;5.3589,-7.4979,0;3.2785,-7.4918,0;2.9607,-6.9339,0;4.8127,-9.5347,0;3.8127,-9.5317,0;4.3112,-10.0332,0;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;3.8157,-8.5317,0;4.8156,-8.5347,0;2.1673,1.7489,0;2.1597,-2.7557,0;

Duplicates CHEMBL5198569_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198569_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198569_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198569_p0.sdf

Formula	C₂₈H₃₀Cl₂N₈O₂
MW	581.5
InChIKey	VOZIDBQIYRSKJX-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.88
logP	6.0356
PSA	100.56
MR	166.216
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.04335
PM7_Total_Energy_ev	-6455.58623
PM7_Electronic_Energy_ev	-67548.08848
PM7_Dipole_Debye	2.86501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.002
PM7_LUMO_Energy_ev	-1.115
PM7_COSMO_Area_square_ang	520.76
PM7_COSMO_Volue_cubic_ang	659.3
PM7_Electron_Affinity_ev	1.115
PM7_Ionization_Energy_ev	8.002
PM7_Energy_Gap_ev	6.887
PM7_Global_Hardness_ev	3.4435
PM7_Global_Softness_ev	0.2904022070567736
PM7_Chemical_Potential_ev	-4.5585
PM7_Electronigativity_ev	4.5585
PM7_Back_Donation_Energy_ev	-0.860875
PM7_Electrophilicity_ev	3.0172676419340787
OPENEYE_Name	4-[2-(2,6-dichloro-3,5-dimethoxy-anilino)-3-pyridyl]-~{N}-[3-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine
SMILES	c1cc(cc(c1)Nc2ncnc(n2)c3cccnc3Nc4c(c(cc(c4Cl)OC)OC)Cl)N5CCN(CC5)CC
Canonical_SMILES	CCN1CCN(CC1)c1cccc(c1)Nc1ncnc(n1)c1cccnc1Nc1c(Cl)c(OC)cc(c1Cl)OC
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)/f/h34-35H
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)
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:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.2016,-3.0243,0;-.8675,.4975,0;;5.1943,-4.0243,0;4.3333,-2.5179,0;3.4592,-4.0166,0;1.7528,5.0052,0;-.8675,1.5027,0;3.4679,-.0063,0;.8675,.4975,0;4.3275,-4.523,0;3.4577,-3.0114,0;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;1.7328,-.0038,0;2.5982,-1.5076,0;5.1905,-6.0232,0;3.4557,-6.018,0;5.1875,-7.0283,0;3.4527,-7.0231,0;4.3127,-9.5332,0;4.3464,4.4874,0;-.8527,4.5231,0;4.3156,-8.5332,0;0,2.0104,0;2.5981,.4975,0;3.4724,-1.0115,0;1.7284,-1.0038,0;4.3245,-5.523,0;4.3186,-7.5332,0;1.735,2.0001,0;2.5938,-2.5076,0;3.4834,4.9925,0;.0178,5.0154,0;3.4752,2.9937,0;-.0015,3.0078,0;5.6361,-2.7768,0;-1.3001,.2469,0;0,-.5,0;5.6262,-4.2762,0;4.3369,-2.0179,0;3.0258,-4.266,0;1.7565,5.5052,0;-1.3012,1.7514,0;3.9006,.2443,0;5.362,-5.5535,0;5.6827,-6.111,0;2.9629,-6.103,0;3.2869,-5.5474,0;5.68,-6.9419,0;5.3589,-7.4979,0;3.2785,-7.4918,0;2.9607,-6.9339,0;4.8127,-9.5347,0;3.8127,-9.5317,0;4.3112,-10.0332,0;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;3.8157,-8.5317,0;4.8156,-8.5347,0;2.1673,1.7489,0;2.1597,-2.7557,0;
Duplicates	CHEMBL5198569_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198569_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198569_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198569_p0.sdf