CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193966_p7 (2536525)

Formula C₂₇H₃₂Cl₂N₉O₂

MW 585.52

InChIKey QPGRMRIBWAFOOC-WXCOFFNPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.78

logP 6.2847

PSA 116.34

MR 161.505

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.41864

PM7_Total_Energy_ev -6539.51475

PM7_Electronic_Energy_ev -70814.90153

PM7_Dipole_Debye 21.3043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.771

PM7_LUMO_Energy_ev -3.521

PM7_COSMO_Area_square_ang 495.18

PM7_COSMO_Volue_cubic_ang 679.4

PM7_Electron_Affinity_ev 3.521

PM7_Ionization_Energy_ev 10.771

PM7_Energy_Gap_ev 7.25

PM7_Global_Hardness_ev 3.625

PM7_Global_Softness_ev 0.27586206896551724

PM7_Chemical_Potential_ev -7.146

PM7_Electronigativity_ev 7.146

PM7_Back_Donation_Energy_ev -0.90625

PM7_Electrophilicity_ev 7.043491862068966

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

SMILES c1cc(c(nc1)Nc2c(c(cc(c2Cl)OC)OC)Cl)c3ncnc(n3)Nc4cnn(c4)C5CC[NH+](CC5)C(C)C

Canonical_SMILES COc1cc(OC)c(c(c1Cl)Nc1ncccc1c1ncnc(n1)Nc1cnn(c1)[C@@H]1CC[N@H+](CC1)C(C)C)Cl

InChI 1/C27H31Cl2N9O2/c1-16(2)37-10-7-18(8-11-37)38-14-17(13-33-38)34-27-32-15-31-26(36-27)19-6-5-9-30-25(19)35-24-22(28)20(39-3)12-21(40-4)23(24)29/h5-6,9,12-16,18H,7-8,10-11H2,1-4H3,(H,30,35)(H,31,32,34,36)/p+1/fC27H32Cl2N9O2/h34-35,37H/q+1

InChI_3D 1S/C27H31Cl2N9O2/c1-16(2)37-10-7-18(8-11-37)38-14-17(13-33-38)34-27-32-15-31-26(36-27)19-6-5-9-30-25(19)35-24-22(28)20(39-3)12-21(40-4)23(24)29/h5-6,9,12-16,18H,7-8,10-11H2,1-4H3,(H,30,35)(H,31,32,34,36)/p+1

AuxInfo 1/1/N:23,24,25,26,1,2,18,19,4,20,21,3,5,6,7,27,9,22,8,11,12,13,14,10,15,16,17,39,40,28,30,31,29,36,35,32,34,33,37,38/E:(1,2)(3,4)(7,8)(10,11)(20,21)(22,23)(28,29)(39,40)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s2;s5d6;;d3;s3;d10s11;s10d12;d8;s8;;;;s18;s19;s18s19;;;;;s23s24;d4s15;d5;d7s16;s7d17;d16s17;s6s22s29;s20s21s27;s10s15;s9s17;s11s25;s12s26;s13;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s35;s36;s34;/rC:-.8675,.4975,0;;1.7528,5.0052,0;-.8675,1.5027,0;.8134,-2.5943,0;1.6153,-3.9992,0;3.4679,-.0063,0;.8675,.4975,0;1.7256,-3.0038,0;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;.154,-6.1136,0;-.6013,-4.5516,0;-.7509,-6.5512,0;-1.5063,-4.9893,0;.2242,-5.116,0;-2.7076,-8.502,0;-3.2126,-7.181,0;4.3464,4.4874,0;-.8527,4.5231,0;-2.2996,-7.589,0;0,2.0104,0;.1372,-3.3316,0;2.5981,.4975,0;3.4724,-1.0115,0;1.7284,-1.0038,0;.6349,-4.2042,0;-1.5857,-5.9913,0;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;-1.3001,.2469,0;0,-.5,0;1.7565,5.5052,0;-1.3012,1.7514,0;.7124,-2.1046,0;1.9853,-4.3354,0;3.9006,.2443,0;.6514,-6.062,0;.2907,-6.5945,0;-.8935,-4.1459,0;-.2521,-4.1938,0;-.4576,-6.9561,0;-1.098,-6.9111,0;-2.0039,-5.0379,0;-1.6415,-4.5079,0;.7091,-5.2381,0;-2.2511,-8.706,0;-3.1641,-8.298,0;-2.9116,-8.9585,0;-3.4166,-7.6375,0;-3.0086,-6.7245,0;-3.6691,-6.977,0;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;-1.8432,-7.793,0;2.1673,1.7489,0;3.0258,-2.7595,0;-2.0702,-5.8677,0;

Duplicates CHEMBL5193966_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193966_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193966_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193966_p7.sdf

Formula	C₂₇H₃₂Cl₂N₉O₂
MW	585.52
InChIKey	QPGRMRIBWAFOOC-WXCOFFNPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.78
logP	6.2847
PSA	116.34
MR	161.505
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.41864
PM7_Total_Energy_ev	-6539.51475
PM7_Electronic_Energy_ev	-70814.90153
PM7_Dipole_Debye	21.3043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.771
PM7_LUMO_Energy_ev	-3.521
PM7_COSMO_Area_square_ang	495.18
PM7_COSMO_Volue_cubic_ang	679.4
PM7_Electron_Affinity_ev	3.521
PM7_Ionization_Energy_ev	10.771
PM7_Energy_Gap_ev	7.25
PM7_Global_Hardness_ev	3.625
PM7_Global_Softness_ev	0.27586206896551724
PM7_Chemical_Potential_ev	-7.146
PM7_Electronigativity_ev	7.146
PM7_Back_Donation_Energy_ev	-0.90625
PM7_Electrophilicity_ev	7.043491862068966
OPENEYE_Name	4-[2-(2,6-dichloro-3,5-dimethoxy-anilino)-3-pyridyl]-~{N}-[1-(1-isopropylpiperidin-1-ium-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine
SMILES	c1cc(c(nc1)Nc2c(c(cc(c2Cl)OC)OC)Cl)c3ncnc(n3)Nc4cnn(c4)C5CC[NH+](CC5)C(C)C
Canonical_SMILES	COc1cc(OC)c(c(c1Cl)Nc1ncccc1c1ncnc(n1)Nc1cnn(c1)[C@@H]1CC[N@H+](CC1)C(C)C)Cl
InChI	1/C27H31Cl2N9O2/c1-16(2)37-10-7-18(8-11-37)38-14-17(13-33-38)34-27-32-15-31-26(36-27)19-6-5-9-30-25(19)35-24-22(28)20(39-3)12-21(40-4)23(24)29/h5-6,9,12-16,18H,7-8,10-11H2,1-4H3,(H,30,35)(H,31,32,34,36)/p+1/fC27H32Cl2N9O2/h34-35,37H/q+1
InChI_3D	1S/C27H31Cl2N9O2/c1-16(2)37-10-7-18(8-11-37)38-14-17(13-33-38)34-27-32-15-31-26(36-27)19-6-5-9-30-25(19)35-24-22(28)20(39-3)12-21(40-4)23(24)29/h5-6,9,12-16,18H,7-8,10-11H2,1-4H3,(H,30,35)(H,31,32,34,36)/p+1
AuxInfo	1/1/N:23,24,25,26,1,2,18,19,4,20,21,3,5,6,7,27,9,22,8,11,12,13,14,10,15,16,17,39,40,28,30,31,29,36,35,32,34,33,37,38/E:(1,2)(3,4)(7,8)(10,11)(20,21)(22,23)(28,29)(39,40)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s2;s5d6;;d3;s3;d10s11;s10d12;d8;s8;;;;s18;s19;s18s19;;;;;s23s24;d4s15;d5;d7s16;s7d17;d16s17;s6s22s29;s20s21s27;s10s15;s9s17;s11s25;s12s26;s13;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s35;s36;s34;/rC:-.8675,.4975,0;;1.7528,5.0052,0;-.8675,1.5027,0;.8134,-2.5943,0;1.6153,-3.9992,0;3.4679,-.0063,0;.8675,.4975,0;1.7256,-3.0038,0;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;.154,-6.1136,0;-.6013,-4.5516,0;-.7509,-6.5512,0;-1.5063,-4.9893,0;.2242,-5.116,0;-2.7076,-8.502,0;-3.2126,-7.181,0;4.3464,4.4874,0;-.8527,4.5231,0;-2.2996,-7.589,0;0,2.0104,0;.1372,-3.3316,0;2.5981,.4975,0;3.4724,-1.0115,0;1.7284,-1.0038,0;.6349,-4.2042,0;-1.5857,-5.9913,0;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;-1.3001,.2469,0;0,-.5,0;1.7565,5.5052,0;-1.3012,1.7514,0;.7124,-2.1046,0;1.9853,-4.3354,0;3.9006,.2443,0;.6514,-6.062,0;.2907,-6.5945,0;-.8935,-4.1459,0;-.2521,-4.1938,0;-.4576,-6.9561,0;-1.098,-6.9111,0;-2.0039,-5.0379,0;-1.6415,-4.5079,0;.7091,-5.2381,0;-2.2511,-8.706,0;-3.1641,-8.298,0;-2.9116,-8.9585,0;-3.4166,-7.6375,0;-3.0086,-6.7245,0;-3.6691,-6.977,0;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;-1.8432,-7.793,0;2.1673,1.7489,0;3.0258,-2.7595,0;-2.0702,-5.8677,0;
Duplicates	CHEMBL5193966_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193966_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193966_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193966_p7.sdf