CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14846 (12063)

Formula C₁₇H₂₀F₃N₇O₂

MW 411.39

InChIKey ADGGYDAFIHSYFI-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 1.919

PSA 102.52

MR 103.918

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.23916

PM7_Total_Energy_ev -5648.12476

PM7_Electronic_Energy_ev -44572.49311

PM7_Dipole_Debye 1.56908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.072

PM7_LUMO_Energy_ev -1.031

PM7_COSMO_Area_square_ang 378.18

PM7_COSMO_Volue_cubic_ang 437.1

PM7_Electron_Affinity_ev 1.031

PM7_Ionization_Energy_ev 9.072

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -5.0515

PM7_Electronigativity_ev 5.0515

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 3.1734426377316254

OPENEYE_Name 5-(4,6-dimorpholino-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine

SMILES c1c(c(cnc1N)c2nc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F

Canonical_SMILES Nc1ncc(c(c1)C(F)(F)F)c1nc(nc(n1)N1CCOCC1)N1CCOCC1

InChI 1/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)/f/h21H2

InChI_3D 1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)

AuxInfo 1/1/N:9,10,11,12,13,14,15,16,1,2,3,4,5,6,7,8,17,27,28,29,24,18,19,20,21,22,23,25,26/E:(1,2,3,4)(5,6,7,8)(15,16)(18,19,20)(23,24)(26,27)(28,29)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCNNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s3;s1;s3;;;;;;;s9;s10;s11;s12;s4;s2d5;d6s7;s6d8;d7s8;s7s9s10;s8s11s12;s5;s13s14;s15s16;s17;s17;s17;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s24;s24;/rC:-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;2.3818,-.3797,0;3.2427,-1.8862,0;4.1168,-.3873,0;4.1036,-3.3875,0;2.3686,-3.3799,0;4.9909,1.1063,0;5.8473,-.4026,0;4.0991,-4.3927,0;2.3641,-4.3851,0;5.8651,1.6025,0;6.7215,.0936,0;0,-1,0;0,2.0104,0;2.3773,-1.3849,0;3.2515,.1242,0;4.1123,-1.3925,0;3.2383,-2.8862,0;4.9864,.1063,0;-1.735,2.0001,0;3.2294,-4.8966,0;6.7348,1.0987,0;1,-1,0;-1,-1,0;0,-2,0;-1.3001,.2469,0;1.3012,1.7514,0;4.2757,-2.9181,0;4.5957,-3.476,0;1.8757,-3.464,0;2.2005,-2.9089,0;4.498,1.0222,0;4.8229,1.5772,0;6.1655,-.7883,0;5.5224,-.7826,0;4.5917,-4.3071,0;4.2699,-4.8626,0;2.1892,-4.8535,0;1.8723,-4.2951,0;5.5458,1.9872,0;6.1878,1.9844,0;7.2149,.1749,0;6.8881,-.3778,0;-2.1673,1.7489,0;-1.7365,2.5001,0;

Duplicates DB14846

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14846.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14846.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14846.sdf

Formula	C₁₇H₂₀F₃N₇O₂
MW	411.39
InChIKey	ADGGYDAFIHSYFI-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	1.919
PSA	102.52
MR	103.918
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.23916
PM7_Total_Energy_ev	-5648.12476
PM7_Electronic_Energy_ev	-44572.49311
PM7_Dipole_Debye	1.56908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.072
PM7_LUMO_Energy_ev	-1.031
PM7_COSMO_Area_square_ang	378.18
PM7_COSMO_Volue_cubic_ang	437.1
PM7_Electron_Affinity_ev	1.031
PM7_Ionization_Energy_ev	9.072
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-5.0515
PM7_Electronigativity_ev	5.0515
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	3.1734426377316254
OPENEYE_Name	5-(4,6-dimorpholino-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine
SMILES	c1c(c(cnc1N)c2nc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F
Canonical_SMILES	Nc1ncc(c(c1)C(F)(F)F)c1nc(nc(n1)N1CCOCC1)N1CCOCC1
InChI	1/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)/f/h21H2
InChI_3D	1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)
AuxInfo	1/1/N:9,10,11,12,13,14,15,16,1,2,3,4,5,6,7,8,17,27,28,29,24,18,19,20,21,22,23,25,26/E:(1,2,3,4)(5,6,7,8)(15,16)(18,19,20)(23,24)(26,27)(28,29)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCNNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s3;s1;s3;;;;;;;s9;s10;s11;s12;s4;s2d5;d6s7;s6d8;d7s8;s7s9s10;s8s11s12;s5;s13s14;s15s16;s17;s17;s17;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s24;s24;/rC:-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;2.3818,-.3797,0;3.2427,-1.8862,0;4.1168,-.3873,0;4.1036,-3.3875,0;2.3686,-3.3799,0;4.9909,1.1063,0;5.8473,-.4026,0;4.0991,-4.3927,0;2.3641,-4.3851,0;5.8651,1.6025,0;6.7215,.0936,0;0,-1,0;0,2.0104,0;2.3773,-1.3849,0;3.2515,.1242,0;4.1123,-1.3925,0;3.2383,-2.8862,0;4.9864,.1063,0;-1.735,2.0001,0;3.2294,-4.8966,0;6.7348,1.0987,0;1,-1,0;-1,-1,0;0,-2,0;-1.3001,.2469,0;1.3012,1.7514,0;4.2757,-2.9181,0;4.5957,-3.476,0;1.8757,-3.464,0;2.2005,-2.9089,0;4.498,1.0222,0;4.8229,1.5772,0;6.1655,-.7883,0;5.5224,-.7826,0;4.5917,-4.3071,0;4.2699,-4.8626,0;2.1892,-4.8535,0;1.8723,-4.2951,0;5.5458,1.9872,0;6.1878,1.9844,0;7.2149,.1749,0;6.8881,-.3778,0;-2.1673,1.7489,0;-1.7365,2.5001,0;
Duplicates	DB14846
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14846.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14846.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14846.sdf