CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11666 (9366)

Formula C₁₈H₂₁F₃N₆O₂

MW 410.4

InChIKey CWHUFRVAEUJCEF-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 2.524

PSA 89.63

MR 106.123

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.91238

PM7_Total_Energy_ev -5598.51477

PM7_Electronic_Energy_ev -44333.16574

PM7_Dipole_Debye 2.41561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.661

PM7_LUMO_Energy_ev -0.934

PM7_COSMO_Area_square_ang 383.16

PM7_COSMO_Volue_cubic_ang 444.1

PM7_Electron_Affinity_ev 0.934

PM7_Ionization_Energy_ev 8.661

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -4.7975

PM7_Electronigativity_ev 4.7975

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 2.978647114015789

OPENEYE_Name 5-(2,6-dimorpholinopyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine

SMILES c1c(c(cnc1N)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F

Canonical_SMILES Nc1ncc(c(c1)C(F)(F)F)c1cc(nc(n1)N1CCOCC1)N1CCOCC1

InChI 1/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)/f/h22H2

InChI_3D 1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)

AuxInfo 1/1/N:10,11,12,13,14,15,16,17,1,2,3,4,5,6,8,7,9,18,27,28,29,24,19,20,21,22,23,25,26/E:(1,2)(3,4)(5,6)(7,8)(19,20,21)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1s4;d2s4;s2;s1;;;;;;s10;s11;s12;s13;s5;s3d8;s6d9;d7s9;s7s10s11;s9s12s13;s8;s14s15;s16s17;s18;s18;s18;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s24;s24;/rC:-.8675,.4975,0;3.2515,.1241,0;.8675,1.5027,0;.8675,.4975,0;;2.3818,-.3797,0;4.1168,-.377,0;-.8675,1.5027,0;3.2513,-1.8808,0;5.8475,-.3771,0;4.9778,1.1242,0;2.3903,-3.3821,0;4.1253,-3.3746,0;6.7173,.1268,0;5.8476,1.6281,0;2.3947,-4.3873,0;4.1297,-4.3798,0;0,-1,0;0,2.0104,0;2.3774,-1.3846,0;4.1211,-1.377,0;4.9822,.1242,0;3.2557,-2.8808,0;-1.735,2.0001,0;6.7218,1.1319,0;3.2644,-4.8912,0;1,-1,0;-1,-1,0;0,-2,0;-1.3001,.2469,0;3.2515,.6241,0;1.3012,1.7514,0;5.5259,-.7599,0;6.169,-.7599,0;4.8057,1.5937,0;4.4857,1.0357,0;2.2182,-2.9126,0;1.8982,-3.4705,0;4.6182,-3.4588,0;4.2934,-2.9037,0;6.888,-.3432,0;7.2099,.2124,0;6.1669,2.0128,0;5.5249,2.01,0;1.9021,-4.3016,0;2.2238,-4.8572,0;4.3045,-4.8482,0;4.6215,-4.2898,0;-2.1673,1.7489,0;-1.7365,2.5001,0;

Duplicates DB11666

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11666.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11666.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11666.sdf

Formula	C₁₈H₂₁F₃N₆O₂
MW	410.4
InChIKey	CWHUFRVAEUJCEF-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	2.524
PSA	89.63
MR	106.123
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.91238
PM7_Total_Energy_ev	-5598.51477
PM7_Electronic_Energy_ev	-44333.16574
PM7_Dipole_Debye	2.41561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.661
PM7_LUMO_Energy_ev	-0.934
PM7_COSMO_Area_square_ang	383.16
PM7_COSMO_Volue_cubic_ang	444.1
PM7_Electron_Affinity_ev	0.934
PM7_Ionization_Energy_ev	8.661
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-4.7975
PM7_Electronigativity_ev	4.7975
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	2.978647114015789
OPENEYE_Name	5-(2,6-dimorpholinopyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine
SMILES	c1c(c(cnc1N)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F
Canonical_SMILES	Nc1ncc(c(c1)C(F)(F)F)c1cc(nc(n1)N1CCOCC1)N1CCOCC1
InChI	1/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)/f/h22H2
InChI_3D	1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
AuxInfo	1/1/N:10,11,12,13,14,15,16,17,1,2,3,4,5,6,8,7,9,18,27,28,29,24,19,20,21,22,23,25,26/E:(1,2)(3,4)(5,6)(7,8)(19,20,21)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1s4;d2s4;s2;s1;;;;;;s10;s11;s12;s13;s5;s3d8;s6d9;d7s9;s7s10s11;s9s12s13;s8;s14s15;s16s17;s18;s18;s18;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s24;s24;/rC:-.8675,.4975,0;3.2515,.1241,0;.8675,1.5027,0;.8675,.4975,0;;2.3818,-.3797,0;4.1168,-.377,0;-.8675,1.5027,0;3.2513,-1.8808,0;5.8475,-.3771,0;4.9778,1.1242,0;2.3903,-3.3821,0;4.1253,-3.3746,0;6.7173,.1268,0;5.8476,1.6281,0;2.3947,-4.3873,0;4.1297,-4.3798,0;0,-1,0;0,2.0104,0;2.3774,-1.3846,0;4.1211,-1.377,0;4.9822,.1242,0;3.2557,-2.8808,0;-1.735,2.0001,0;6.7218,1.1319,0;3.2644,-4.8912,0;1,-1,0;-1,-1,0;0,-2,0;-1.3001,.2469,0;3.2515,.6241,0;1.3012,1.7514,0;5.5259,-.7599,0;6.169,-.7599,0;4.8057,1.5937,0;4.4857,1.0357,0;2.2182,-2.9126,0;1.8982,-3.4705,0;4.6182,-3.4588,0;4.2934,-2.9037,0;6.888,-.3432,0;7.2099,.2124,0;6.1669,2.0128,0;5.5249,2.01,0;1.9021,-4.3016,0;2.2238,-4.8572,0;4.3045,-4.8482,0;4.6215,-4.2898,0;-2.1673,1.7489,0;-1.7365,2.5001,0;
Duplicates	DB11666
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11666.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11666.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11666.sdf