CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07251 (6656)

Formula C₁₉H₂₀ClN₅O₄

MW 417.85

InChIKey ZVWFECUPYCFYBL-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 4.1926

PSA 99.65

MR 109.892

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.98817

PM7_Total_Energy_ev -4980.14195

PM7_Electronic_Energy_ev -41252.27578

PM7_Dipole_Debye 3.24986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 395.38

PM7_COSMO_Volue_cubic_ang 471.32

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 7.92

PM7_Global_Hardness_ev 3.96

PM7_Global_Softness_ev 0.25252525252525254

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -0.99

PM7_Electrophilicity_ev 2.9115156565656566

OPENEYE_Name ~{N}4-(3-chloro-4-methoxy-phenyl)-~{N}2-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine

SMILES c1cc(c(cc1Nc2ncnc(n2)Nc3cc(c(c(c3)OC)OC)OC)Cl)OC

Canonical_SMILES COc1cc(Nc2ncnc(n2)Nc2ccc(c(c2)Cl)OC)cc(c1OC)OC

InChI 1/C19H20ClN5O4/c1-26-14-6-5-11(7-13(14)20)23-18-21-10-22-19(25-18)24-12-8-15(27-2)17(29-4)16(9-12)28-3/h5-10H,1-4H3,(H2,21,22,23,24,25)/f/h23-24H

InChI_3D 1S/C19H20ClN5O4/c1-26-14-6-5-11(7-13(14)20)23-18-21-10-22-19(25-18)24-12-8-15(27-2)17(29-4)16(9-12)28-3/h5-10H,1-4H3,(H2,21,22,23,24,25)

AuxInfo 1/1/N:16,17,18,19,1,2,5,3,4,6,7,8,13,9,10,11,12,14,15,29,20,21,23,24,22,25,26,27,28/E:(2,3)(8,9)(15,16)(27,28)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNOOOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d5;d3s4;s2;s3;d4;d10s11;s5d9;;;;;;;d6s14;s6d15;d14s15;s7s14;s8s15;s9s16;s10s17;s11s18;s12s19;s13;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;s24;/rC:0,-4.0027,0;-.8638,-4.5065,0;4.3331,.4949,0;3.4612,-1.0051,0;-.8698,-2.5014,0;;.0015,-3.0027,0;3.467,-.0051,0;-1.7351,-4.0052,0;5.2022,-.0103,0;4.3302,-1.5103,0;5.2051,-1.0154,0;-1.7425,-3.0001,0;.8675,-1.5027,0;1.735,0,0;-2.5945,-5.509,0;6.0682,1.4897,0;3.4554,-3.0052,0;6.0667,-2.518,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;2.6025,.4974,0;-2.5989,-4.509,0;6.0682,.4897,0;4.3243,-2.5103,0;6.0697,-1.518,0;-2.6092,-2.5013,0;.4334,-4.2521,0;-.8624,-5.0065,0;4.3339,.9949,0;3.0271,-1.2532,0;-.869,-2.0014,0;-.4337,.2487,0;-2.0945,-5.5068,0;-3.0945,-5.5112,0;-2.5923,-6.009,0;6.5682,1.4897,0;5.5682,1.4897,0;6.0682,1.9897,0;3.2079,-2.5707,0;3.7028,-3.4396,0;3.0209,-3.2526,0;5.5667,-2.5165,0;6.5667,-2.5195,0;6.0652,-3.018,0;1.3005,-2.7527,0;2.604,.9974,0;

Duplicates DB07251

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07251.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07251.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07251.sdf

Formula	C₁₉H₂₀ClN₅O₄
MW	417.85
InChIKey	ZVWFECUPYCFYBL-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	4.1926
PSA	99.65
MR	109.892
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.98817
PM7_Total_Energy_ev	-4980.14195
PM7_Electronic_Energy_ev	-41252.27578
PM7_Dipole_Debye	3.24986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	395.38
PM7_COSMO_Volue_cubic_ang	471.32
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	7.92
PM7_Global_Hardness_ev	3.96
PM7_Global_Softness_ev	0.25252525252525254
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-0.99
PM7_Electrophilicity_ev	2.9115156565656566
OPENEYE_Name	~{N}4-(3-chloro-4-methoxy-phenyl)-~{N}2-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILES	c1cc(c(cc1Nc2ncnc(n2)Nc3cc(c(c(c3)OC)OC)OC)Cl)OC
Canonical_SMILES	COc1cc(Nc2ncnc(n2)Nc2ccc(c(c2)Cl)OC)cc(c1OC)OC
InChI	1/C19H20ClN5O4/c1-26-14-6-5-11(7-13(14)20)23-18-21-10-22-19(25-18)24-12-8-15(27-2)17(29-4)16(9-12)28-3/h5-10H,1-4H3,(H2,21,22,23,24,25)/f/h23-24H
InChI_3D	1S/C19H20ClN5O4/c1-26-14-6-5-11(7-13(14)20)23-18-21-10-22-19(25-18)24-12-8-15(27-2)17(29-4)16(9-12)28-3/h5-10H,1-4H3,(H2,21,22,23,24,25)
AuxInfo	1/1/N:16,17,18,19,1,2,5,3,4,6,7,8,13,9,10,11,12,14,15,29,20,21,23,24,22,25,26,27,28/E:(2,3)(8,9)(15,16)(27,28)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNOOOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d5;d3s4;s2;s3;d4;d10s11;s5d9;;;;;;;d6s14;s6d15;d14s15;s7s14;s8s15;s9s16;s10s17;s11s18;s12s19;s13;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;s24;/rC:0,-4.0027,0;-.8638,-4.5065,0;4.3331,.4949,0;3.4612,-1.0051,0;-.8698,-2.5014,0;;.0015,-3.0027,0;3.467,-.0051,0;-1.7351,-4.0052,0;5.2022,-.0103,0;4.3302,-1.5103,0;5.2051,-1.0154,0;-1.7425,-3.0001,0;.8675,-1.5027,0;1.735,0,0;-2.5945,-5.509,0;6.0682,1.4897,0;3.4554,-3.0052,0;6.0667,-2.518,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;2.6025,.4974,0;-2.5989,-4.509,0;6.0682,.4897,0;4.3243,-2.5103,0;6.0697,-1.518,0;-2.6092,-2.5013,0;.4334,-4.2521,0;-.8624,-5.0065,0;4.3339,.9949,0;3.0271,-1.2532,0;-.869,-2.0014,0;-.4337,.2487,0;-2.0945,-5.5068,0;-3.0945,-5.5112,0;-2.5923,-6.009,0;6.5682,1.4897,0;5.5682,1.4897,0;6.0682,1.9897,0;3.2079,-2.5707,0;3.7028,-3.4396,0;3.0209,-3.2526,0;5.5667,-2.5165,0;6.5667,-2.5195,0;6.0652,-3.018,0;1.3005,-2.7527,0;2.604,.9974,0;
Duplicates	DB07251
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07251.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07251.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07251.sdf