CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08639 (8258)

Formula C₂₀H₁₉N₅

MW 329.4

InChIKey ILAYIAGXTHKHNT-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 4.90668

PSA 73.63

MR 100.732

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.33114

PM7_Total_Energy_ev -3643.29183

PM7_Electronic_Energy_ev -28007.37714

PM7_Dipole_Debye 7.35419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 372.43

PM7_COSMO_Volue_cubic_ang 413

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 8.061

PM7_Global_Hardness_ev 4.0305

PM7_Global_Softness_ev 0.24810817516437167

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -1.007625

PM7_Electrophilicity_ev 2.91024590621511

OPENEYE_Name 4-[[4-(2,4,6-trimethylanilino)pyrimidin-2-yl]amino]benzonitrile

SMILES C(#N)c1ccc(cc1)Nc2nccc(n2)Nc3c(cc(cc3C)C)C

Canonical_SMILES N#Cc1ccc(cc1)Nc1nccc(n1)Nc1c(C)cc(cc1C)C

InChI 1/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)/f/h23-24H

InChI_3D 1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)

AuxInfo 1/1/N:18,19,20,2,3,4,5,6,9,7,8,1,11,12,13,10,14,16,15,17,21,22,25,24,23/E:(2,3)(4,5)(6,7)(10,11)(14,15)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;d6;s1s2d3;d7s8;s7;d8;s4d5;d12s13;s6;;s11;s12;s13;t1;s9d17;d16s17;s15s16;s14s17;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;s25;/rC:2.6139,5.513,0;1.742,4.018,0;3.477,4.013,0;1.7391,3.0128,0;3.4741,3.0078,0;;4.1269,-3.1278,0;3.2594,-4.6303,0;0,1.0051,0;2.611,4.513,0;4.124,-4.1278,0;3.2564,-2.6252,0;2.3889,-4.1277,0;2.6052,2.5026,0;2.3829,-3.1226,0;.8674,-.4976,0;1.7348,1.0051,0;4.99,-4.6278,0;3.2593,-1.6252,0;1.5243,-4.6303,0;2.6167,6.513,0;.8674,1.5126,0;1.7348,0,0;.8674,-2.2476,0;2.6023,1.5026,0;1.3101,4.2699,0;3.9104,4.2624,0;1.3047,2.7653,0;3.9071,2.7578,0;-.4327,-.2506,0;4.5603,-2.8784,0;3.2601,-5.1303,0;-.4337,1.2538,0;4.74,-5.0608,0;5.24,-4.1948,0;5.423,-4.8778,0;3.7593,-1.6267,0;2.7593,-1.6237,0;3.2608,-1.1252,0;1.273,-4.198,0;1.0921,-4.8816,0;1.7756,-5.0626,0;.4344,-2.4976,0;3.0346,1.2513,0;

Duplicates DB08639

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08639.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08639.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08639.sdf

Formula	C₂₀H₁₉N₅
MW	329.4
InChIKey	ILAYIAGXTHKHNT-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	4.90668
PSA	73.63
MR	100.732
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.33114
PM7_Total_Energy_ev	-3643.29183
PM7_Electronic_Energy_ev	-28007.37714
PM7_Dipole_Debye	7.35419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	372.43
PM7_COSMO_Volue_cubic_ang	413
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	8.061
PM7_Global_Hardness_ev	4.0305
PM7_Global_Softness_ev	0.24810817516437167
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-1.007625
PM7_Electrophilicity_ev	2.91024590621511
OPENEYE_Name	4-[[4-(2,4,6-trimethylanilino)pyrimidin-2-yl]amino]benzonitrile
SMILES	C(#N)c1ccc(cc1)Nc2nccc(n2)Nc3c(cc(cc3C)C)C
Canonical_SMILES	N#Cc1ccc(cc1)Nc1nccc(n1)Nc1c(C)cc(cc1C)C
InChI	1/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)/f/h23-24H
InChI_3D	1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)
AuxInfo	1/1/N:18,19,20,2,3,4,5,6,9,7,8,1,11,12,13,10,14,16,15,17,21,22,25,24,23/E:(2,3)(4,5)(6,7)(10,11)(14,15)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;d6;s1s2d3;d7s8;s7;d8;s4d5;d12s13;s6;;s11;s12;s13;t1;s9d17;d16s17;s15s16;s14s17;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;s25;/rC:2.6139,5.513,0;1.742,4.018,0;3.477,4.013,0;1.7391,3.0128,0;3.4741,3.0078,0;;4.1269,-3.1278,0;3.2594,-4.6303,0;0,1.0051,0;2.611,4.513,0;4.124,-4.1278,0;3.2564,-2.6252,0;2.3889,-4.1277,0;2.6052,2.5026,0;2.3829,-3.1226,0;.8674,-.4976,0;1.7348,1.0051,0;4.99,-4.6278,0;3.2593,-1.6252,0;1.5243,-4.6303,0;2.6167,6.513,0;.8674,1.5126,0;1.7348,0,0;.8674,-2.2476,0;2.6023,1.5026,0;1.3101,4.2699,0;3.9104,4.2624,0;1.3047,2.7653,0;3.9071,2.7578,0;-.4327,-.2506,0;4.5603,-2.8784,0;3.2601,-5.1303,0;-.4337,1.2538,0;4.74,-5.0608,0;5.24,-4.1948,0;5.423,-4.8778,0;3.7593,-1.6267,0;2.7593,-1.6237,0;3.2608,-1.1252,0;1.273,-4.198,0;1.0921,-4.8816,0;1.7756,-5.0626,0;.4344,-2.4976,0;3.0346,1.2513,0;
Duplicates	DB08639
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08639.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08639.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08639.sdf