CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07081_p7 (6437)

Formula C₁₇H₁₈F₆N₅O

MW 422.36

InChIKey FDEXEPZGMKFCTG-PHOHJDJHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 1.7986

PSA 78.66

MR 93.3171

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.319

PM7_Total_Energy_ev -6344.15358

PM7_Electronic_Energy_ev -44762.29141

PM7_Dipole_Debye 22.5116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.18

PM7_LUMO_Energy_ev -3.896

PM7_COSMO_Area_square_ang 388.01

PM7_COSMO_Volue_cubic_ang 446.11

PM7_Electron_Affinity_ev 3.896

PM7_Ionization_Energy_ev 13.18

PM7_Energy_Gap_ev 9.284

PM7_Global_Hardness_ev 4.642

PM7_Global_Softness_ev 0.2154243860404998

PM7_Chemical_Potential_ev -8.538

PM7_Electronigativity_ev 8.538

PM7_Back_Donation_Energy_ev -1.1605

PM7_Electrophilicity_ev 7.8519435588108575

OPENEYE_Name [(1~{R})-3-[(8~{R})-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-3-oxo-1-[(2,4,5-trifluorophenyl)methyl]propyl]ammonium

SMILES c1c(c(cc(c1F)F)F)CC(CC(=O)N2CCn3c(nc(n3)C(F)(F)F)C2C)[NH3+]

Canonical_SMILES O=C(N1CCn2c([C@H]1C)nc(n2)C(F)(F)F)C[C@@H](Cc1cc(F)c(cc1F)F)[NH3+]

InChI 1/C17H17F6N5O/c1-8-15-25-16(17(21,22)23)26-28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10H,2-4,6,24H2,1H3/p+1/fC17H18F6N5O/h24H/q+1

InChI_3D 1S/C17H17F6N5O/c1-8-15-25-16(17(21,22)23)26-28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10H,2-4,6,24H2,1H3/p+1/t8-,10-/m1/s1

AuxInfo 1/1/N:13,11,10,14,1,15,2,12,3,16,5,4,6,9,7,8,17,25,24,26,27,28,29,22,18,19,21,20,23/E:(21,22,23)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCNNNNN+OFFFFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;;s10;s7;s12;s3;s9;s14s15;s8;d7s8;d8;s7s10s19;s9s11s12;s16;d9;s4;s5;s6;s17;s17;s17;s1;s2;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s22;s22;s22;/rC:-5.1961,-.0156,0;-5.202,1.9895,0;-4.3322,.4881,0;-6.0674,.4858,0;-4.3307,1.4882,0;-6.0747,1.4909,0;1.736,-1.0071,0;3.2858,-.5036,0;-.8653,-1.507,0;.868,.5079,0;;.868,-1.5037,0;1.9906,-2.8462,0;-3.4655,-.0107,0;-1.732,-1.0082,0;-2.5988,-.5094,0;4.2858,-.5035,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,0,0;0,-1.0058,0;-2.1,.3573,0;-.8639,-2.507,0;-6.9312,-.018,0;-3.4647,1.9881,0;-6.9414,1.9897,0;4.2857,.4965,0;4.2859,-1.5035,0;5.2858,-.5035,0;-5.1947,-.5156,0;-5.2012,2.4895,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;.5468,-1.8869,0;2.3742,-2.5254,0;1.6071,-3.1669,0;2.3114,-3.2297,0;-3.2161,.4227,0;-3.7149,-.444,0;-1.9814,-1.4416,0;-1.4827,-.5749,0;-2.8482,-.9428,0;-1.6666,.1079,0;-2.5334,.6067,0;-1.8506,.7906,0;

Duplicates DB07081_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07081_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07081_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07081_p7.sdf

Formula	C₁₇H₁₈F₆N₅O
MW	422.36
InChIKey	FDEXEPZGMKFCTG-PHOHJDJHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	1.7986
PSA	78.66
MR	93.3171
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.319
PM7_Total_Energy_ev	-6344.15358
PM7_Electronic_Energy_ev	-44762.29141
PM7_Dipole_Debye	22.5116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.18
PM7_LUMO_Energy_ev	-3.896
PM7_COSMO_Area_square_ang	388.01
PM7_COSMO_Volue_cubic_ang	446.11
PM7_Electron_Affinity_ev	3.896
PM7_Ionization_Energy_ev	13.18
PM7_Energy_Gap_ev	9.284
PM7_Global_Hardness_ev	4.642
PM7_Global_Softness_ev	0.2154243860404998
PM7_Chemical_Potential_ev	-8.538
PM7_Electronigativity_ev	8.538
PM7_Back_Donation_Energy_ev	-1.1605
PM7_Electrophilicity_ev	7.8519435588108575
OPENEYE_Name	[(1~{R})-3-[(8~{R})-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-3-oxo-1-[(2,4,5-trifluorophenyl)methyl]propyl]ammonium
SMILES	c1c(c(cc(c1F)F)F)CC(CC(=O)N2CCn3c(nc(n3)C(F)(F)F)C2C)[NH3+]
Canonical_SMILES	O=C(N1CCn2c([C@H]1C)nc(n2)C(F)(F)F)C[C@@H](Cc1cc(F)c(cc1F)F)[NH3+]
InChI	1/C17H17F6N5O/c1-8-15-25-16(17(21,22)23)26-28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10H,2-4,6,24H2,1H3/p+1/fC17H18F6N5O/h24H/q+1
InChI_3D	1S/C17H17F6N5O/c1-8-15-25-16(17(21,22)23)26-28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10H,2-4,6,24H2,1H3/p+1/t8-,10-/m1/s1
AuxInfo	1/1/N:13,11,10,14,1,15,2,12,3,16,5,4,6,9,7,8,17,25,24,26,27,28,29,22,18,19,21,20,23/E:(21,22,23)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCNNNNN+OFFFFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;;s10;s7;s12;s3;s9;s14s15;s8;d7s8;d8;s7s10s19;s9s11s12;s16;d9;s4;s5;s6;s17;s17;s17;s1;s2;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s22;s22;s22;/rC:-5.1961,-.0156,0;-5.202,1.9895,0;-4.3322,.4881,0;-6.0674,.4858,0;-4.3307,1.4882,0;-6.0747,1.4909,0;1.736,-1.0071,0;3.2858,-.5036,0;-.8653,-1.507,0;.868,.5079,0;;.868,-1.5037,0;1.9906,-2.8462,0;-3.4655,-.0107,0;-1.732,-1.0082,0;-2.5988,-.5094,0;4.2858,-.5035,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,0,0;0,-1.0058,0;-2.1,.3573,0;-.8639,-2.507,0;-6.9312,-.018,0;-3.4647,1.9881,0;-6.9414,1.9897,0;4.2857,.4965,0;4.2859,-1.5035,0;5.2858,-.5035,0;-5.1947,-.5156,0;-5.2012,2.4895,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;.5468,-1.8869,0;2.3742,-2.5254,0;1.6071,-3.1669,0;2.3114,-3.2297,0;-3.2161,.4227,0;-3.7149,-.444,0;-1.9814,-1.4416,0;-1.4827,-.5749,0;-2.8482,-.9428,0;-1.6666,.1079,0;-2.5334,.6067,0;-1.8506,.7906,0;
Duplicates	DB07081_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07081_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07081_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07081_p7.sdf