CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07548 (7010)

Formula C₂₀H₁₉F₃N₆O₂

MW 432.41

InChIKey JXHWVKOKYDAROD-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 2.465

PSA 101.8

MR 105.96

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.43907

PM7_Total_Energy_ev -5817.05741

PM7_Electronic_Energy_ev -44839.77435

PM7_Dipole_Debye 7.45887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.165

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 416.13

PM7_COSMO_Volue_cubic_ang 483.9

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 8.165

PM7_Energy_Gap_ev 7.152

PM7_Global_Hardness_ev 3.576

PM7_Global_Softness_ev 0.2796420581655481

PM7_Chemical_Potential_ev -4.589

PM7_Electronigativity_ev 4.589

PM7_Back_Donation_Energy_ev -0.894

PM7_Electrophilicity_ev 2.9444800055928413

OPENEYE_Name 2-[3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-6-methyl-2-oxo-pyrazin-1-yl]-~{N}-[(3-fluoro-2-pyridyl)methyl]acetamide

SMILES c1ccnc(c1)C(CNc2c(=O)n(c(cn2)C)CC(=O)NCc3c(cccn3)F)(F)F

Canonical_SMILES O=C(Cn1c(C)cnc(c1=O)NCC(c1ccccn1)(F)F)NCc1ncccc1F

InChI 1/C20H19F3N6O2/c1-13-9-27-18(28-12-20(22,23)16-6-2-3-7-25-16)19(31)29(13)11-17(30)26-10-15-14(21)5-4-8-24-15/h2-9H,10-12H2,1H3,(H,26,30)(H,27,28)/f/h26,28H

InChI_3D 1S/C20H19F3N6O2/c1-13-9-27-18(28-12-20(22,23)16-6-2-3-7-25-16)19(31)29(13)11-17(30)26-10-15-14(21)5-4-8-24-15/h2-9H,10-12H2,1H3,(H,26,30)(H,27,28)

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,11,17,18,19,12,8,10,9,15,13,14,20,29,30,31,22,21,26,23,25,24,28,27/E:(22,23)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d8;;d11;;s13;;s12;s10;s15;;s9s19;d6s9;d7s10;s11d13;s12s14s18;s13s19;s15s17;d14;d15;s8;s20;s20;s1;s2;s3;s4;s5;s6;s7;s11;s16;s16;s16;s17;s17;s18;s18;s19;s19;s25;s26;/rC:;-.8675,.4975,0;6.0643,-5.528,0;6.9282,-5.0243,0;.8675,.4975,0;-.8675,1.5027,0;5.1931,-5.0266,0;6.9298,-4.0242,0;.8675,1.5027,0;6.0585,-3.5228,0;6.0693,2.4898,0;6.0678,1.4847,0;4.3345,2.4925,0;4.333,1.4874,0;5.1964,-1.0215,0;6.9344,.9858,0;6.0601,-2.5228,0;5.198,-.0215,0;2.6025,2.4976,0;1.735,2.0001,0;0,2.0104,0;5.1858,-4.0215,0;5.2027,2.9887,0;5.1996,.9785,0;3.47,2.995,0;6.0617,-1.5228,0;3.4647,.9912,0;4.3296,-1.5201,0;7.7958,-3.5243,0;1.2376,2.8676,0;2.2324,1.1326,0;0,-.5,0;-1.3001,.2469,0;6.0658,-6.028,0;7.3616,-5.2737,0;1.3001,.2469,0;-1.3012,1.7514,0;4.7612,-5.2785,0;6.5024,2.7397,0;7.1839,1.4191,0;6.685,.5525,0;7.3678,.7364,0;5.5601,-2.5221,0;6.5601,-2.5236,0;4.698,-.0207,0;5.698,-.0223,0;2.3538,2.9313,0;2.8512,2.0638,0;3.4715,3.495,0;6.4951,-1.2735,0;

Duplicates DB07548

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07548.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07548.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07548.sdf

Formula	C₂₀H₁₉F₃N₆O₂
MW	432.41
InChIKey	JXHWVKOKYDAROD-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	2.465
PSA	101.8
MR	105.96
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.43907
PM7_Total_Energy_ev	-5817.05741
PM7_Electronic_Energy_ev	-44839.77435
PM7_Dipole_Debye	7.45887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.165
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	416.13
PM7_COSMO_Volue_cubic_ang	483.9
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	8.165
PM7_Energy_Gap_ev	7.152
PM7_Global_Hardness_ev	3.576
PM7_Global_Softness_ev	0.2796420581655481
PM7_Chemical_Potential_ev	-4.589
PM7_Electronigativity_ev	4.589
PM7_Back_Donation_Energy_ev	-0.894
PM7_Electrophilicity_ev	2.9444800055928413
OPENEYE_Name	2-[3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-6-methyl-2-oxo-pyrazin-1-yl]-~{N}-[(3-fluoro-2-pyridyl)methyl]acetamide
SMILES	c1ccnc(c1)C(CNc2c(=O)n(c(cn2)C)CC(=O)NCc3c(cccn3)F)(F)F
Canonical_SMILES	O=C(Cn1c(C)cnc(c1=O)NCC(c1ccccn1)(F)F)NCc1ncccc1F
InChI	1/C20H19F3N6O2/c1-13-9-27-18(28-12-20(22,23)16-6-2-3-7-25-16)19(31)29(13)11-17(30)26-10-15-14(21)5-4-8-24-15/h2-9H,10-12H2,1H3,(H,26,30)(H,27,28)/f/h26,28H
InChI_3D	1S/C20H19F3N6O2/c1-13-9-27-18(28-12-20(22,23)16-6-2-3-7-25-16)19(31)29(13)11-17(30)26-10-15-14(21)5-4-8-24-15/h2-9H,10-12H2,1H3,(H,26,30)(H,27,28)
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,11,17,18,19,12,8,10,9,15,13,14,20,29,30,31,22,21,26,23,25,24,28,27/E:(22,23)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d8;;d11;;s13;;s12;s10;s15;;s9s19;d6s9;d7s10;s11d13;s12s14s18;s13s19;s15s17;d14;d15;s8;s20;s20;s1;s2;s3;s4;s5;s6;s7;s11;s16;s16;s16;s17;s17;s18;s18;s19;s19;s25;s26;/rC:;-.8675,.4975,0;6.0643,-5.528,0;6.9282,-5.0243,0;.8675,.4975,0;-.8675,1.5027,0;5.1931,-5.0266,0;6.9298,-4.0242,0;.8675,1.5027,0;6.0585,-3.5228,0;6.0693,2.4898,0;6.0678,1.4847,0;4.3345,2.4925,0;4.333,1.4874,0;5.1964,-1.0215,0;6.9344,.9858,0;6.0601,-2.5228,0;5.198,-.0215,0;2.6025,2.4976,0;1.735,2.0001,0;0,2.0104,0;5.1858,-4.0215,0;5.2027,2.9887,0;5.1996,.9785,0;3.47,2.995,0;6.0617,-1.5228,0;3.4647,.9912,0;4.3296,-1.5201,0;7.7958,-3.5243,0;1.2376,2.8676,0;2.2324,1.1326,0;0,-.5,0;-1.3001,.2469,0;6.0658,-6.028,0;7.3616,-5.2737,0;1.3001,.2469,0;-1.3012,1.7514,0;4.7612,-5.2785,0;6.5024,2.7397,0;7.1839,1.4191,0;6.685,.5525,0;7.3678,.7364,0;5.5601,-2.5221,0;6.5601,-2.5236,0;4.698,-.0207,0;5.698,-.0223,0;2.3538,2.9313,0;2.8512,2.0638,0;3.4715,3.495,0;6.4951,-1.2735,0;
Duplicates	DB07548
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07548.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07548.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07548.sdf