CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04759 (5089)

Formula C₂₂H₂₂N₄O₂

MW 374.44

InChIKey GTBUZLPQANSGGE-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 3.7352

PSA 83.98

MR 106.93

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.57723

PM7_Total_Energy_ev -4334.49428

PM7_Electronic_Energy_ev -33769.79851

PM7_Dipole_Debye 4.0415

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.517

PM7_LUMO_Energy_ev -1.579

PM7_COSMO_Area_square_ang 418.35

PM7_COSMO_Volue_cubic_ang 455.88

PM7_Electron_Affinity_ev 1.579

PM7_Ionization_Energy_ev 9.517

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -5.548

PM7_Electronigativity_ev 5.548

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 3.877589317208365

OPENEYE_Name ~{N}4,~{N}6-bis(m-tolylmethyl)pyrimidine-4,6-dicarboxamide

SMILES c1cc(cc(c1)CNC(=O)c2cc(ncn2)C(=O)NCc3cccc(c3)C)C

Canonical_SMILES Cc1cccc(c1)CNC(=O)c1ncnc(c1)C(=O)NCc1cccc(c1)C

InChI 1/C22H22N4O2/c1-15-5-3-7-17(9-15)12-23-21(27)19-11-20(26-14-25-19)22(28)24-13-18-8-4-6-16(2)10-18/h3-11,14H,12-13H2,1-2H3,(H,23,27)(H,24,28)/f/h23-24H

InChI_3D 1S/C22H22N4O2/c1-15-5-3-7-17(9-15)12-23-21(27)19-11-20(26-14-25-19)22(28)24-13-18-8-4-6-16(2)10-18/h3-11,14H,12-13H2,1-2H3,(H,23,27)(H,24,28)

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,9,21,22,10,11,12,13,14,15,16,17,18,25,26,23,24,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/gE:(1,2)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3d7;s4d8;d5s7;d6s8;d9;s9;s15;s16;s11;s12;s13;s14;d10s15;s10d16;s17s21;s18s22;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s26;/rC:-4.3478,3.5003,0;-.8661,-5.5105,0;-5.2109,2.9953,0;.0014,-6.008,0;-3.4758,3.0002,0;-.8661,-4.5053,0;-4.339,1.4951,0;.8689,-4.5053,0;;1.7348,1.0051,0;-5.2109,1.9952,0;.8689,-5.5105,0;-3.467,1.9951,0;.0014,-3.9976,0;0,1.0051,0;.8674,-.4976,0;-.8675,1.5026,0;.8674,-1.4976,0;-6.0762,1.494,0;1.7342,-6.0118,0;-2.5995,1.4976,0;.0014,-2.9976,0;.8674,1.5126,0;1.7348,0,0;-1.732,1.0001,0;.0014,-1.9976,0;-.8704,2.5026,0;1.7334,-1.9976,0;-4.35,4.0003,0;-1.2988,-5.7611,0;-5.6447,3.244,0;.0014,-6.508,0;-3.0443,3.2527,0;-1.2999,-4.2566,0;-4.339,.9951,0;1.3026,-4.2566,0;-.4327,-.2506,0;2.1685,1.2538,0;-5.8256,1.0613,0;-6.3269,1.9266,0;-6.5089,1.2434,0;1.9848,-5.5791,0;1.4835,-6.4444,0;2.1668,-6.2624,0;-2.3508,1.9313,0;-2.8483,1.0639,0;.5014,-2.9976,0;-.4986,-2.9976,0;-1.7306,.5001,0;-.4316,-1.7476,0;

Duplicates DB04759

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04759.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04759.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04759.sdf

Formula	C₂₂H₂₂N₄O₂
MW	374.44
InChIKey	GTBUZLPQANSGGE-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	3.7352
PSA	83.98
MR	106.93
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.57723
PM7_Total_Energy_ev	-4334.49428
PM7_Electronic_Energy_ev	-33769.79851
PM7_Dipole_Debye	4.0415
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.517
PM7_LUMO_Energy_ev	-1.579
PM7_COSMO_Area_square_ang	418.35
PM7_COSMO_Volue_cubic_ang	455.88
PM7_Electron_Affinity_ev	1.579
PM7_Ionization_Energy_ev	9.517
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-5.548
PM7_Electronigativity_ev	5.548
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	3.877589317208365
OPENEYE_Name	~{N}4,~{N}6-bis(m-tolylmethyl)pyrimidine-4,6-dicarboxamide
SMILES	c1cc(cc(c1)CNC(=O)c2cc(ncn2)C(=O)NCc3cccc(c3)C)C
Canonical_SMILES	Cc1cccc(c1)CNC(=O)c1ncnc(c1)C(=O)NCc1cccc(c1)C
InChI	1/C22H22N4O2/c1-15-5-3-7-17(9-15)12-23-21(27)19-11-20(26-14-25-19)22(28)24-13-18-8-4-6-16(2)10-18/h3-11,14H,12-13H2,1-2H3,(H,23,27)(H,24,28)/f/h23-24H
InChI_3D	1S/C22H22N4O2/c1-15-5-3-7-17(9-15)12-23-21(27)19-11-20(26-14-25-19)22(28)24-13-18-8-4-6-16(2)10-18/h3-11,14H,12-13H2,1-2H3,(H,23,27)(H,24,28)
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,9,21,22,10,11,12,13,14,15,16,17,18,25,26,23,24,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/gE:(1,2)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3d7;s4d8;d5s7;d6s8;d9;s9;s15;s16;s11;s12;s13;s14;d10s15;s10d16;s17s21;s18s22;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s26;/rC:-4.3478,3.5003,0;-.8661,-5.5105,0;-5.2109,2.9953,0;.0014,-6.008,0;-3.4758,3.0002,0;-.8661,-4.5053,0;-4.339,1.4951,0;.8689,-4.5053,0;;1.7348,1.0051,0;-5.2109,1.9952,0;.8689,-5.5105,0;-3.467,1.9951,0;.0014,-3.9976,0;0,1.0051,0;.8674,-.4976,0;-.8675,1.5026,0;.8674,-1.4976,0;-6.0762,1.494,0;1.7342,-6.0118,0;-2.5995,1.4976,0;.0014,-2.9976,0;.8674,1.5126,0;1.7348,0,0;-1.732,1.0001,0;.0014,-1.9976,0;-.8704,2.5026,0;1.7334,-1.9976,0;-4.35,4.0003,0;-1.2988,-5.7611,0;-5.6447,3.244,0;.0014,-6.508,0;-3.0443,3.2527,0;-1.2999,-4.2566,0;-4.339,.9951,0;1.3026,-4.2566,0;-.4327,-.2506,0;2.1685,1.2538,0;-5.8256,1.0613,0;-6.3269,1.9266,0;-6.5089,1.2434,0;1.9848,-5.5791,0;1.4835,-6.4444,0;2.1668,-6.2624,0;-2.3508,1.9313,0;-2.8483,1.0639,0;.5014,-2.9976,0;-.4986,-2.9976,0;-1.7306,.5001,0;-.4316,-1.7476,0;
Duplicates	DB04759
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04759.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04759.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04759.sdf