CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04760 (5090)

Formula C₂₂H₂₀F₂N₄O₂

MW 410.43

InChIKey PYFRREJCFXFNRR-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

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 2.54

logP 4.0134

PSA 83.98

MR 106.846

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.09584

PM7_Total_Energy_ev -5238.86072

PM7_Electronic_Energy_ev -38538.49914

PM7_Dipole_Debye 3.47611

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.706

PM7_LUMO_Energy_ev -1.739

PM7_COSMO_Area_square_ang 429.67

PM7_COSMO_Volue_cubic_ang 469.89

PM7_Electron_Affinity_ev 1.739

PM7_Ionization_Energy_ev 9.706

PM7_Energy_Gap_ev 7.967

PM7_Global_Hardness_ev 3.9835

PM7_Global_Softness_ev 0.251035521526296

PM7_Chemical_Potential_ev -5.7225

PM7_Electronigativity_ev 5.7225

PM7_Back_Donation_Energy_ev -0.995875

PM7_Electrophilicity_ev 4.110330896196812

OPENEYE_Name ~{N}4,~{N}6-bis[(4-fluoro-3-methyl-phenyl)methyl]pyrimidine-4,6-dicarboxamide

SMILES c1cc(c(cc1CNC(=O)c2cc(ncn2)C(=O)NCc3ccc(c(c3)C)F)C)F

Canonical_SMILES O=C(c1ncnc(c1)C(=O)NCc1ccc(c(c1)C)F)NCc1ccc(c(c1)C)F

InChI 1/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)/f/h25-26H

InChI_3D 1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,21,22,8,11,12,9,10,13,14,15,16,17,18,29,30,25,26,23,24,27,28/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/gE:(1,2)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s2d6;s5;s6;s3d11;s4d12;d7;s7;s15;s16;s11;s12;s9;s10;d8s15;s8d16;s17s21;s18s22;d17;d18;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s26;/rC:-4.3301,1.4901,0;2.6009,-4.4951,0;-5.2021,1.9901,0;2.6009,-5.5003,0;-3.467,2.9951,0;.8659,-4.4951,0;;1.7348,1.0051,0;-3.467,1.9951,0;1.7334,-3.9976,0;-4.3389,3.4952,0;.8659,-5.5003,0;-5.2109,2.9953,0;1.7334,-6.008,0;0,1.0051,0;.8674,-.4976,0;-.8675,1.5026,0;.8674,-1.4976,0;-4.3389,4.4952,0;-.0016,-5.9977,0;-2.5995,1.4976,0;1.7334,-2.9976,0;.8674,1.5126,0;1.7348,0,0;-1.732,1.0001,0;1.7334,-1.9976,0;-.8704,2.5026,0;.0014,-1.9976,0;-6.0784,3.4927,0;1.7334,-7.008,0;-4.3279,.9901,0;3.0336,-4.2445,0;-5.6336,1.7376,0;3.0347,-5.749,0;-3.0343,3.2457,0;.4333,-4.2445,0;-.4327,-.2506,0;2.1685,1.2538,0;-4.8389,4.4952,0;-3.8389,4.4952,0;-4.3388,4.9952,0;.2471,-6.4315,0;-.2503,-5.564,0;-.4353,-6.2465,0;-2.3508,1.9313,0;-2.8483,1.0639,0;1.2334,-2.9976,0;2.2334,-2.9976,0;-1.7306,.5001,0;2.1664,-1.7476,0;

Duplicates DB04760

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04760.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04760.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04760.sdf

Formula	C₂₂H₂₀F₂N₄O₂
MW	410.43
InChIKey	PYFRREJCFXFNRR-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
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	2.54
logP	4.0134
PSA	83.98
MR	106.846
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.09584
PM7_Total_Energy_ev	-5238.86072
PM7_Electronic_Energy_ev	-38538.49914
PM7_Dipole_Debye	3.47611
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.706
PM7_LUMO_Energy_ev	-1.739
PM7_COSMO_Area_square_ang	429.67
PM7_COSMO_Volue_cubic_ang	469.89
PM7_Electron_Affinity_ev	1.739
PM7_Ionization_Energy_ev	9.706
PM7_Energy_Gap_ev	7.967
PM7_Global_Hardness_ev	3.9835
PM7_Global_Softness_ev	0.251035521526296
PM7_Chemical_Potential_ev	-5.7225
PM7_Electronigativity_ev	5.7225
PM7_Back_Donation_Energy_ev	-0.995875
PM7_Electrophilicity_ev	4.110330896196812
OPENEYE_Name	~{N}4,~{N}6-bis[(4-fluoro-3-methyl-phenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILES	c1cc(c(cc1CNC(=O)c2cc(ncn2)C(=O)NCc3ccc(c(c3)C)F)C)F
Canonical_SMILES	O=C(c1ncnc(c1)C(=O)NCc1ccc(c(c1)C)F)NCc1ccc(c(c1)C)F
InChI	1/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)/f/h25-26H
InChI_3D	1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,21,22,8,11,12,9,10,13,14,15,16,17,18,29,30,25,26,23,24,27,28/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/gE:(1,2)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s2d6;s5;s6;s3d11;s4d12;d7;s7;s15;s16;s11;s12;s9;s10;d8s15;s8d16;s17s21;s18s22;d17;d18;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s26;/rC:-4.3301,1.4901,0;2.6009,-4.4951,0;-5.2021,1.9901,0;2.6009,-5.5003,0;-3.467,2.9951,0;.8659,-4.4951,0;;1.7348,1.0051,0;-3.467,1.9951,0;1.7334,-3.9976,0;-4.3389,3.4952,0;.8659,-5.5003,0;-5.2109,2.9953,0;1.7334,-6.008,0;0,1.0051,0;.8674,-.4976,0;-.8675,1.5026,0;.8674,-1.4976,0;-4.3389,4.4952,0;-.0016,-5.9977,0;-2.5995,1.4976,0;1.7334,-2.9976,0;.8674,1.5126,0;1.7348,0,0;-1.732,1.0001,0;1.7334,-1.9976,0;-.8704,2.5026,0;.0014,-1.9976,0;-6.0784,3.4927,0;1.7334,-7.008,0;-4.3279,.9901,0;3.0336,-4.2445,0;-5.6336,1.7376,0;3.0347,-5.749,0;-3.0343,3.2457,0;.4333,-4.2445,0;-.4327,-.2506,0;2.1685,1.2538,0;-4.8389,4.4952,0;-3.8389,4.4952,0;-4.3388,4.9952,0;.2471,-6.4315,0;-.2503,-5.564,0;-.4353,-6.2465,0;-2.3508,1.9313,0;-2.8483,1.0639,0;1.2334,-2.9976,0;2.2334,-2.9976,0;-1.7306,.5001,0;2.1664,-1.7476,0;
Duplicates	DB04760
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04760.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04760.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04760.sdf