CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16059_p7 (12781)

Formula C₂₂H₂₄F₃N₈O

MW 473.48

InChIKey XXJXHXJWQSCNPX-PSUHTYJINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 3.1069

PSA 137.56

MR 124.938

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.48691

PM7_Total_Energy_ev -6201.07749

PM7_Electronic_Energy_ev -57311.10371

PM7_Dipole_Debye 23.95406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.001

PM7_LUMO_Energy_ev -3.457

PM7_COSMO_Area_square_ang 401.62

PM7_COSMO_Volue_cubic_ang 527.45

PM7_Electron_Affinity_ev 3.457

PM7_Ionization_Energy_ev 11.001

PM7_Energy_Gap_ev 7.544

PM7_Global_Hardness_ev 3.772

PM7_Global_Softness_ev 0.2651113467656416

PM7_Chemical_Potential_ev -7.229

PM7_Electronigativity_ev 7.229

PM7_Back_Donation_Energy_ev -0.943

PM7_Electrophilicity_ev 6.927152836691411

OPENEYE_Name [1-[2-[[3-amino-6-[3-(trifluoromethyl)-2-pyridyl]pyrazine-2-carbonyl]amino]-3-pyridyl]-4-methyl-4-piperidyl]ammonium

SMILES c1cc(c(nc1)c2cnc(c(n2)C(=O)Nc3c(cccn3)N4CCC(CC4)(C)[NH3+])N)C(F)(F)F

Canonical_SMILES O=C(c1nc(cnc1N)c1ncccc1C(F)(F)F)Nc1ncccc1N1CCC(CC1)(C)[NH3+]

InChI 1/C22H23F3N8O/c1-21(27)6-10-33(11-7-21)15-5-3-9-29-19(15)32-20(34)17-18(26)30-12-14(31-17)16-13(22(23,24)25)4-2-8-28-16/h2-5,8-9,12H,6-7,10-11,27H2,1H3,(H2,26,30)(H,29,32,34)/p+1/fC22H24F3N8O/h27,32H,26H2/q+1

InChI_3D 1S/C22H23F3N8O/c1-21(27)6-10-33(11-7-21)15-5-3-9-29-19(15)32-20(34)17-18(26)30-12-14(31-17)16-13(22(23,24)25)4-2-8-28-16/h2-5,8-9,12H,6-7,10-11,27H2,1H3,(H2,26,30)(H,29,32,34)/p+1

AuxInfo 1/1/N:21,1,2,3,4,16,17,5,6,18,19,7,8,10,9,11,12,14,13,15,20,22,32,33,34,28,29,23,24,25,26,30,27,31/E:(6,7)(10,11)(23,24,25)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;d7;d8s10;;d9;s12;s12;;;s16;s17;s16s17;s20;s8;d5s11;d6s13;s7d14;s10d12;s9s18s19;s14;s20;s13s15;d15;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s28;s28;s29;s29;s30;s29;/rC:-.8675,.4975,0;8.4476,.0943,0;;8.4474,1.0944,0;-.8675,1.5027,0;7.5757,-.4059,0;1.7394,3.0052,0;.8675,.4975,0;7.5842,1.5993,0;1.735,2.0001,0;.8675,1.5027,0;3.4698,1.9926,0;6.7123,1.0991,0;3.4741,2.9977,0;4.9803,1.109,0;6.7305,4.8658,0;8.4655,4.8585,0;6.7263,3.8606,0;8.4612,3.8533,0;7.6001,5.3596,0;8.7293,6.6965,0;2.3818,-.3797,0;0,2.0104,0;6.7036,.094,0;2.6089,3.509,0;2.6002,1.4988,0;7.5916,3.3493,0;4.3437,3.4914,0;6.4822,6.706,0;5.8492,1.604,0;4.9746,.109,0;2.883,.4856,0;1.8805,-1.245,0;3.2471,-.881,0;-1.3001,.2469,0;8.8803,-.1562,0;0,-.5,0;8.8811,1.3432,0;-1.3012,1.7514,0;7.5758,-.9059,0;1.3067,3.2559,0;6.5624,5.3367,0;6.2377,4.7815,0;8.9576,4.7701,0;8.6376,5.3279,0;6.2344,3.9505,0;6.5514,3.3922,0;8.6321,3.3834,0;8.9538,3.939,0;9.1113,6.3739,0;8.3473,7.0192,0;9.052,7.0785,0;4.3474,3.9914,0;4.7749,3.2383,0;6.8669,7.0254,0;6.0975,6.3866,0;5.852,2.104,0;6.1628,7.0907,0;

Duplicates DB16059_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16059_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16059_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16059_p7.sdf

Formula	C₂₂H₂₄F₃N₈O
MW	473.48
InChIKey	XXJXHXJWQSCNPX-PSUHTYJINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	3.1069
PSA	137.56
MR	124.938
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.48691
PM7_Total_Energy_ev	-6201.07749
PM7_Electronic_Energy_ev	-57311.10371
PM7_Dipole_Debye	23.95406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.001
PM7_LUMO_Energy_ev	-3.457
PM7_COSMO_Area_square_ang	401.62
PM7_COSMO_Volue_cubic_ang	527.45
PM7_Electron_Affinity_ev	3.457
PM7_Ionization_Energy_ev	11.001
PM7_Energy_Gap_ev	7.544
PM7_Global_Hardness_ev	3.772
PM7_Global_Softness_ev	0.2651113467656416
PM7_Chemical_Potential_ev	-7.229
PM7_Electronigativity_ev	7.229
PM7_Back_Donation_Energy_ev	-0.943
PM7_Electrophilicity_ev	6.927152836691411
OPENEYE_Name	[1-[2-[[3-amino-6-[3-(trifluoromethyl)-2-pyridyl]pyrazine-2-carbonyl]amino]-3-pyridyl]-4-methyl-4-piperidyl]ammonium
SMILES	c1cc(c(nc1)c2cnc(c(n2)C(=O)Nc3c(cccn3)N4CCC(CC4)(C)[NH3+])N)C(F)(F)F
Canonical_SMILES	O=C(c1nc(cnc1N)c1ncccc1C(F)(F)F)Nc1ncccc1N1CCC(CC1)(C)[NH3+]
InChI	1/C22H23F3N8O/c1-21(27)6-10-33(11-7-21)15-5-3-9-29-19(15)32-20(34)17-18(26)30-12-14(31-17)16-13(22(23,24)25)4-2-8-28-16/h2-5,8-9,12H,6-7,10-11,27H2,1H3,(H2,26,30)(H,29,32,34)/p+1/fC22H24F3N8O/h27,32H,26H2/q+1
InChI_3D	1S/C22H23F3N8O/c1-21(27)6-10-33(11-7-21)15-5-3-9-29-19(15)32-20(34)17-18(26)30-12-14(31-17)16-13(22(23,24)25)4-2-8-28-16/h2-5,8-9,12H,6-7,10-11,27H2,1H3,(H2,26,30)(H,29,32,34)/p+1
AuxInfo	1/1/N:21,1,2,3,4,16,17,5,6,18,19,7,8,10,9,11,12,14,13,15,20,22,32,33,34,28,29,23,24,25,26,30,27,31/E:(6,7)(10,11)(23,24,25)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;d7;d8s10;;d9;s12;s12;;;s16;s17;s16s17;s20;s8;d5s11;d6s13;s7d14;s10d12;s9s18s19;s14;s20;s13s15;d15;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s28;s28;s29;s29;s30;s29;/rC:-.8675,.4975,0;8.4476,.0943,0;;8.4474,1.0944,0;-.8675,1.5027,0;7.5757,-.4059,0;1.7394,3.0052,0;.8675,.4975,0;7.5842,1.5993,0;1.735,2.0001,0;.8675,1.5027,0;3.4698,1.9926,0;6.7123,1.0991,0;3.4741,2.9977,0;4.9803,1.109,0;6.7305,4.8658,0;8.4655,4.8585,0;6.7263,3.8606,0;8.4612,3.8533,0;7.6001,5.3596,0;8.7293,6.6965,0;2.3818,-.3797,0;0,2.0104,0;6.7036,.094,0;2.6089,3.509,0;2.6002,1.4988,0;7.5916,3.3493,0;4.3437,3.4914,0;6.4822,6.706,0;5.8492,1.604,0;4.9746,.109,0;2.883,.4856,0;1.8805,-1.245,0;3.2471,-.881,0;-1.3001,.2469,0;8.8803,-.1562,0;0,-.5,0;8.8811,1.3432,0;-1.3012,1.7514,0;7.5758,-.9059,0;1.3067,3.2559,0;6.5624,5.3367,0;6.2377,4.7815,0;8.9576,4.7701,0;8.6376,5.3279,0;6.2344,3.9505,0;6.5514,3.3922,0;8.6321,3.3834,0;8.9538,3.939,0;9.1113,6.3739,0;8.3473,7.0192,0;9.052,7.0785,0;4.3474,3.9914,0;4.7749,3.2383,0;6.8669,7.0254,0;6.0975,6.3866,0;5.852,2.104,0;6.1628,7.0907,0;
Duplicates	DB16059_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16059_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16059_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16059_p7.sdf