CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190994 (2533262)

Formula C₂₇H₂₇Cl₂N₇O₃

MW 568.46

InChIKey ZNIOWBWPMQECHE-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.61

logP 5.9169

PSA 117.55

MR 155.76

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.63318

PM7_Total_Energy_ev -6401.63575

PM7_Electronic_Energy_ev -65847.25887

PM7_Dipole_Debye 6.66769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.169

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 468.08

PM7_COSMO_Volue_cubic_ang 658.25

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 8.169

PM7_Energy_Gap_ev 7.01

PM7_Global_Hardness_ev 3.505

PM7_Global_Softness_ev 0.28530670470756064

PM7_Chemical_Potential_ev -4.664

PM7_Electronigativity_ev 4.664

PM7_Back_Donation_Energy_ev -0.87625

PM7_Electrophilicity_ev 3.1031235378031385

OPENEYE_Name 1-[4-[[4-[2-(2,6-dichloro-3,5-dimethoxy-anilino)-3-pyridyl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-ol

SMILES c1cc(c(nc1)Nc2c(c(cc(c2Cl)OC)OC)Cl)c3ncnc(n3)Nc4ccc(cc4)N5CCC(CC5)O

Canonical_SMILES COc1cc(OC)c(c(c1Cl)Nc1ncccc1c1ncnc(n1)Nc1ccc(cc1)N1CCC(CC1)O)Cl

InChI 1/C27H27Cl2N7O3/c1-38-20-14-21(39-2)23(29)24(22(20)28)34-25-19(4-3-11-30-25)26-31-15-32-27(35-26)33-16-5-7-17(8-6-16)36-12-9-18(37)10-13-36/h3-8,11,14-15,18,37H,9-10,12-13H2,1-2H3,(H,30,34)(H,31,32,33,35)/f/h33-34H

InChI_3D 1S/C27H27Cl2N7O3/c1-38-20-14-21(39-2)23(29)24(22(20)28)34-25-19(4-3-11-30-25)26-31-15-32-27(35-26)33-16-5-7-17(8-6-16)36-12-9-18(37)10-13-36/h3-8,11,14-15,18,37H,9-10,12-13H2,1-2H3,(H,30,34)(H,31,32,33,35)

AuxInfo 1/1/N:26,27,1,2,5,6,3,4,21,22,8,23,24,7,9,12,11,25,10,14,15,16,17,13,18,19,20,38,39,28,29,30,34,33,31,32,35,36,37/E:(1,2)(5,6)(7,8)(9,10)(12,13)(20,21)(22,23)(28,29)(38,39)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;;s2;s3d4;s5d6;;d7;s7;d13s14;s13d15;d10;s10;;;;s21;s22;s21s22;;;d8s18;d9s19;s9d20;d19s20;s11s23s24;s13s18;s12s20;s25;s14s26;s15s27;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s33;s34;s35;/rC:-.8675,.4975,0;;-.0183,-3.0013,0;.8425,-4.5077,0;.8544,-2.5025,0;1.7153,-4.0089,0;1.7528,5.0052,0;-.8675,1.5027,0;3.4679,-.0063,0;.8675,.4975,0;-.0198,-4.0013,0;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;-2.632,-4.495,0;-1.7711,-6.0014,0;-1.7593,-3.9963,0;-.8984,-5.5026,0;-2.6335,-5.4951,0;4.3464,4.4874,0;-.8527,4.5231,0;0,2.0104,0;2.5981,.4975,0;3.4724,-1.0115,0;1.7284,-1.0038,0;-.8881,-4.4975,0;1.735,2.0001,0;2.5938,-2.5076,0;-3.2409,-7.1363,0;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;-.4506,-2.75,0;.8396,-5.0077,0;.8551,-2.0025,0;2.1464,-4.2621,0;1.7565,5.5052,0;-1.3012,1.7514,0;3.9006,.2443,0;-3.1246,-4.5806,0;-2.8014,-4.0246,0;-1.4518,-6.3861,0;-2.095,-6.3824,0;-2.0797,-3.6125,0;-1.4377,-3.6134,0;-.4053,-5.4199,0;-.7304,-5.9735,0;-3.1256,-5.4065,0;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;2.1673,1.7489,0;3.0258,-2.7595,0;-3.7337,-7.2205,0;

Duplicates CHEMBL5190994

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190994.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190994.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190994.sdf

Formula	C₂₇H₂₇Cl₂N₇O₃
MW	568.46
InChIKey	ZNIOWBWPMQECHE-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.61
logP	5.9169
PSA	117.55
MR	155.76
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.63318
PM7_Total_Energy_ev	-6401.63575
PM7_Electronic_Energy_ev	-65847.25887
PM7_Dipole_Debye	6.66769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.169
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	468.08
PM7_COSMO_Volue_cubic_ang	658.25
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	8.169
PM7_Energy_Gap_ev	7.01
PM7_Global_Hardness_ev	3.505
PM7_Global_Softness_ev	0.28530670470756064
PM7_Chemical_Potential_ev	-4.664
PM7_Electronigativity_ev	4.664
PM7_Back_Donation_Energy_ev	-0.87625
PM7_Electrophilicity_ev	3.1031235378031385
OPENEYE_Name	1-[4-[[4-[2-(2,6-dichloro-3,5-dimethoxy-anilino)-3-pyridyl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-ol
SMILES	c1cc(c(nc1)Nc2c(c(cc(c2Cl)OC)OC)Cl)c3ncnc(n3)Nc4ccc(cc4)N5CCC(CC5)O
Canonical_SMILES	COc1cc(OC)c(c(c1Cl)Nc1ncccc1c1ncnc(n1)Nc1ccc(cc1)N1CCC(CC1)O)Cl
InChI	1/C27H27Cl2N7O3/c1-38-20-14-21(39-2)23(29)24(22(20)28)34-25-19(4-3-11-30-25)26-31-15-32-27(35-26)33-16-5-7-17(8-6-16)36-12-9-18(37)10-13-36/h3-8,11,14-15,18,37H,9-10,12-13H2,1-2H3,(H,30,34)(H,31,32,33,35)/f/h33-34H
InChI_3D	1S/C27H27Cl2N7O3/c1-38-20-14-21(39-2)23(29)24(22(20)28)34-25-19(4-3-11-30-25)26-31-15-32-27(35-26)33-16-5-7-17(8-6-16)36-12-9-18(37)10-13-36/h3-8,11,14-15,18,37H,9-10,12-13H2,1-2H3,(H,30,34)(H,31,32,33,35)
AuxInfo	1/1/N:26,27,1,2,5,6,3,4,21,22,8,23,24,7,9,12,11,25,10,14,15,16,17,13,18,19,20,38,39,28,29,30,34,33,31,32,35,36,37/E:(1,2)(5,6)(7,8)(9,10)(12,13)(20,21)(22,23)(28,29)(38,39)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;;s2;s3d4;s5d6;;d7;s7;d13s14;s13d15;d10;s10;;;;s21;s22;s21s22;;;d8s18;d9s19;s9d20;d19s20;s11s23s24;s13s18;s12s20;s25;s14s26;s15s27;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s33;s34;s35;/rC:-.8675,.4975,0;;-.0183,-3.0013,0;.8425,-4.5077,0;.8544,-2.5025,0;1.7153,-4.0089,0;1.7528,5.0052,0;-.8675,1.5027,0;3.4679,-.0063,0;.8675,.4975,0;-.0198,-4.0013,0;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;-2.632,-4.495,0;-1.7711,-6.0014,0;-1.7593,-3.9963,0;-.8984,-5.5026,0;-2.6335,-5.4951,0;4.3464,4.4874,0;-.8527,4.5231,0;0,2.0104,0;2.5981,.4975,0;3.4724,-1.0115,0;1.7284,-1.0038,0;-.8881,-4.4975,0;1.735,2.0001,0;2.5938,-2.5076,0;-3.2409,-7.1363,0;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;-.4506,-2.75,0;.8396,-5.0077,0;.8551,-2.0025,0;2.1464,-4.2621,0;1.7565,5.5052,0;-1.3012,1.7514,0;3.9006,.2443,0;-3.1246,-4.5806,0;-2.8014,-4.0246,0;-1.4518,-6.3861,0;-2.095,-6.3824,0;-2.0797,-3.6125,0;-1.4377,-3.6134,0;-.4053,-5.4199,0;-.7304,-5.9735,0;-3.1256,-5.4065,0;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;2.1673,1.7489,0;3.0258,-2.7595,0;-3.7337,-7.2205,0;
Duplicates	CHEMBL5190994
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190994.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190994.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190994.sdf