CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193966_p0 (2536524)

Formula C₂₇H₃₁Cl₂N₉O₂

MW 584.51

InChIKey QPGRMRIBWAFOOC-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.78

logP 6.0705

PSA 115.14

MR 160.542

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.64506

PM7_Total_Energy_ev -6532.04435

PM7_Electronic_Energy_ev -70586.41165

PM7_Dipole_Debye 3.81661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev -1.123

PM7_COSMO_Area_square_ang 485.11

PM7_COSMO_Volue_cubic_ang 679.92

PM7_Electron_Affinity_ev 1.123

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 7.389

PM7_Global_Hardness_ev 3.6945

PM7_Global_Softness_ev 0.2706726214643389

PM7_Chemical_Potential_ev -4.8175

PM7_Electronigativity_ev 4.8175

PM7_Back_Donation_Energy_ev -0.923625

PM7_Electrophilicity_ev 3.14092654621735

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

SMILES c1cc(c(nc1)Nc2c(c(cc(c2Cl)OC)OC)Cl)c3ncnc(n3)Nc4cnn(c4)C5CCN(CC5)C(C)C

Canonical_SMILES COc1cc(OC)c(c(c1Cl)Nc1ncccc1c1ncnc(n1)Nc1cnn(c1)C1CCN(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)/f/h34-35H

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)

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:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.7843,-6.5135,0;.886,-6.0441,0;-.5124,-7.4812,0;1.1579,-7.0118,0;-.0838,-5.7998,0;1.2042,-10.3827,0;-.0291,-9.6905,0;4.3464,4.4874,0;-.8527,4.5231,0;.9336,-9.42,0;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;.4601,-7.7353,0;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;-1.0753,-6.1069,0;-1.2351,-6.7299,0;1.3834,-5.994,0;.9225,-5.5454,0;-1.01,-7.5299,0;-.5518,-7.9796,0;1.4513,-7.4167,0;1.608,-6.7941,0;-.4966,-5.5177,0;.7228,-10.518,0;1.6855,-10.2474,0;1.3395,-10.864,0;-.1644,-9.2092,0;.1062,-10.1719,0;-.5104,-9.8258,0;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;1.415,-9.2847,0;2.1673,1.7489,0;3.0258,-2.7595,0;

Duplicates CHEMBL5193966_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193966_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193966_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193966_p0.sdf

Formula	C₂₇H₃₁Cl₂N₉O₂
MW	584.51
InChIKey	QPGRMRIBWAFOOC-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.78
logP	6.0705
PSA	115.14
MR	160.542
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.64506
PM7_Total_Energy_ev	-6532.04435
PM7_Electronic_Energy_ev	-70586.41165
PM7_Dipole_Debye	3.81661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	-1.123
PM7_COSMO_Area_square_ang	485.11
PM7_COSMO_Volue_cubic_ang	679.92
PM7_Electron_Affinity_ev	1.123
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	7.389
PM7_Global_Hardness_ev	3.6945
PM7_Global_Softness_ev	0.2706726214643389
PM7_Chemical_Potential_ev	-4.8175
PM7_Electronigativity_ev	4.8175
PM7_Back_Donation_Energy_ev	-0.923625
PM7_Electrophilicity_ev	3.14092654621735
OPENEYE_Name	4-[2-(2,6-dichloro-3,5-dimethoxy-anilino)-3-pyridyl]-~{N}-[1-(1-isopropyl-4-piperidyl)pyrazol-4-yl]-1,3,5-triazin-2-amine
SMILES	c1cc(c(nc1)Nc2c(c(cc(c2Cl)OC)OC)Cl)c3ncnc(n3)Nc4cnn(c4)C5CCN(CC5)C(C)C
Canonical_SMILES	COc1cc(OC)c(c(c1Cl)Nc1ncccc1c1ncnc(n1)Nc1cnn(c1)C1CCN(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)/f/h34-35H
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)
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:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.7843,-6.5135,0;.886,-6.0441,0;-.5124,-7.4812,0;1.1579,-7.0118,0;-.0838,-5.7998,0;1.2042,-10.3827,0;-.0291,-9.6905,0;4.3464,4.4874,0;-.8527,4.5231,0;.9336,-9.42,0;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;.4601,-7.7353,0;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;-1.0753,-6.1069,0;-1.2351,-6.7299,0;1.3834,-5.994,0;.9225,-5.5454,0;-1.01,-7.5299,0;-.5518,-7.9796,0;1.4513,-7.4167,0;1.608,-6.7941,0;-.4966,-5.5177,0;.7228,-10.518,0;1.6855,-10.2474,0;1.3395,-10.864,0;-.1644,-9.2092,0;.1062,-10.1719,0;-.5104,-9.8258,0;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;1.415,-9.2847,0;2.1673,1.7489,0;3.0258,-2.7595,0;
Duplicates	CHEMBL5193966_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193966_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193966_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193966_p0.sdf