CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188557 (2530543)

Formula C₂₃H₂₀Cl₂N₆O₃

MW 499.36

InChIKey AERNXUFRWJPKGR-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 5.8994

PSA 103.31

MR 131.641

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.81669

PM7_Total_Energy_ev -5629.41852

PM7_Electronic_Energy_ev -51427.83548

PM7_Dipole_Debye 4.2579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev -1.221

PM7_COSMO_Area_square_ang 439.38

PM7_COSMO_Volue_cubic_ang 546.71

PM7_Electron_Affinity_ev 1.221

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 7.59

PM7_Global_Hardness_ev 3.795

PM7_Global_Softness_ev 0.2635046113306983

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -0.94875

PM7_Electrophilicity_ev 3.3149217391304346

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

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

Canonical_SMILES COc1cccc(c1)Nc1ncnc(n1)c1cccnc1Nc1c(Cl)c(OC)cc(c1Cl)OC

InChI 1/C23H20Cl2N6O3/c1-32-14-7-4-6-13(10-14)29-23-28-12-27-22(31-23)15-8-5-9-26-21(15)30-20-18(24)16(33-2)11-17(34-3)19(20)25/h4-12H,1-3H3,(H,26,30)(H,27,28,29,31)/f/h29-30H

InChI_3D 1S/C23H20Cl2N6O3/c1-32-14-7-4-6-13(10-14)29-23-28-12-27-22(31-23)15-8-5-9-26-21(15)30-20-18(24)16(33-2)11-17(34-3)19(20)25/h4-12H,1-3H3,(H,26,30)(H,27,28,29,31)

AuxInfo 1/1/N:21,22,23,1,2,4,5,3,8,6,7,9,11,13,10,14,15,16,17,12,18,19,20,33,34,24,25,26,29,28,27,30,31,32/E:(2,3)(16,17)(18,19)(24,25)(33,34)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;;s3;s4d6;;d5s6;d7;s7;d12s14;s12d15;d10;s10;;;;;d8s18;d9s19;s9d20;d19s20;s12s18;s11s20;s13s21;s14s22;s15s23;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;s29;/rC:.8537,-4.5038,0;-.8675,.4975,0;;1.7198,-4.0038,0;-.0153,-3.9986,0;.8566,-2.4986,0;1.7528,5.0052,0;-.8675,1.5027,0;3.4679,-.0063,0;.8675,.4975,0;1.7256,-3.0038,0;1.7379,3.0001,0;-.0183,-2.9935,0;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;-.8799,-1.4909,0;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;1.735,2.0001,0;2.5938,-2.5076,0;-.8829,-2.4909,0;3.4834,4.9925,0;.0178,5.0154,0;3.4752,2.9937,0;-.0015,3.0078,0;.8529,-5.0038,0;-1.3001,.2469,0;0,-.5,0;2.152,-4.2551,0;-.4484,-4.2486,0;.8595,-1.9987,0;1.7565,5.5052,0;-1.3012,1.7514,0;3.9006,.2443,0;-.3799,-1.4924,0;-1.3799,-1.4895,0;-.8784,-.991,0;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;

Duplicates CHEMBL5188557

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188557.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188557.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188557.sdf

Formula	C₂₃H₂₀Cl₂N₆O₃
MW	499.36
InChIKey	AERNXUFRWJPKGR-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	5.8994
PSA	103.31
MR	131.641
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.81669
PM7_Total_Energy_ev	-5629.41852
PM7_Electronic_Energy_ev	-51427.83548
PM7_Dipole_Debye	4.2579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	-1.221
PM7_COSMO_Area_square_ang	439.38
PM7_COSMO_Volue_cubic_ang	546.71
PM7_Electron_Affinity_ev	1.221
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	7.59
PM7_Global_Hardness_ev	3.795
PM7_Global_Softness_ev	0.2635046113306983
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-0.94875
PM7_Electrophilicity_ev	3.3149217391304346
OPENEYE_Name	4-[2-(2,6-dichloro-3,5-dimethoxy-anilino)-3-pyridyl]-~{N}-(3-methoxyphenyl)-1,3,5-triazin-2-amine
SMILES	c1cc(cc(c1)OC)Nc2ncnc(n2)c3cccnc3Nc4c(c(cc(c4Cl)OC)OC)Cl
Canonical_SMILES	COc1cccc(c1)Nc1ncnc(n1)c1cccnc1Nc1c(Cl)c(OC)cc(c1Cl)OC
InChI	1/C23H20Cl2N6O3/c1-32-14-7-4-6-13(10-14)29-23-28-12-27-22(31-23)15-8-5-9-26-21(15)30-20-18(24)16(33-2)11-17(34-3)19(20)25/h4-12H,1-3H3,(H,26,30)(H,27,28,29,31)/f/h29-30H
InChI_3D	1S/C23H20Cl2N6O3/c1-32-14-7-4-6-13(10-14)29-23-28-12-27-22(31-23)15-8-5-9-26-21(15)30-20-18(24)16(33-2)11-17(34-3)19(20)25/h4-12H,1-3H3,(H,26,30)(H,27,28,29,31)
AuxInfo	1/1/N:21,22,23,1,2,4,5,3,8,6,7,9,11,13,10,14,15,16,17,12,18,19,20,33,34,24,25,26,29,28,27,30,31,32/E:(2,3)(16,17)(18,19)(24,25)(33,34)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;;s3;s4d6;;d5s6;d7;s7;d12s14;s12d15;d10;s10;;;;;d8s18;d9s19;s9d20;d19s20;s12s18;s11s20;s13s21;s14s22;s15s23;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;s29;/rC:.8537,-4.5038,0;-.8675,.4975,0;;1.7198,-4.0038,0;-.0153,-3.9986,0;.8566,-2.4986,0;1.7528,5.0052,0;-.8675,1.5027,0;3.4679,-.0063,0;.8675,.4975,0;1.7256,-3.0038,0;1.7379,3.0001,0;-.0183,-2.9935,0;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;-.8799,-1.4909,0;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;1.735,2.0001,0;2.5938,-2.5076,0;-.8829,-2.4909,0;3.4834,4.9925,0;.0178,5.0154,0;3.4752,2.9937,0;-.0015,3.0078,0;.8529,-5.0038,0;-1.3001,.2469,0;0,-.5,0;2.152,-4.2551,0;-.4484,-4.2486,0;.8595,-1.9987,0;1.7565,5.5052,0;-1.3012,1.7514,0;3.9006,.2443,0;-.3799,-1.4924,0;-1.3799,-1.4895,0;-.8784,-.991,0;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;
Duplicates	CHEMBL5188557
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188557.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188557.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188557.sdf