CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07081_p0 (6436)

Formula C₁₇H₁₇F₆N₅O

MW 421.35

InChIKey FDEXEPZGMKFCTG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 3.2157

PSA 77.04

MR 92.0594

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.65201

PM7_Total_Energy_ev -6337.30427

PM7_Electronic_Energy_ev -44268.27061

PM7_Dipole_Debye 4.67887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.121

PM7_LUMO_Energy_ev -1.014

PM7_COSMO_Area_square_ang 386.36

PM7_COSMO_Volue_cubic_ang 444.63

PM7_Electron_Affinity_ev 1.014

PM7_Ionization_Energy_ev 10.121

PM7_Energy_Gap_ev 9.107

PM7_Global_Hardness_ev 4.5535

PM7_Global_Softness_ev 0.21961128802020424

PM7_Chemical_Potential_ev -5.5675

PM7_Electronigativity_ev 5.5675

PM7_Back_Donation_Energy_ev -1.138375

PM7_Electrophilicity_ev 3.403651723948611

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

SMILES c1c(c(cc(c1F)F)F)CC(CC(=O)N2CCn3c(nc(n3)C(F)(F)F)C2C)N

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

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

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/t8-,10-/m1/s1

AuxInfo 1/0/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)/rA:46cCCCCCCCCCCCCCCCCCNNNNNOFFFFFFHHHHHHHHHHHHHHHHH/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;/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;-2.3506,.7899,0;-1.6,.358,0;

Duplicates DB07081_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07081_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07081_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07081_p0.sdf

Formula	C₁₇H₁₇F₆N₅O
MW	421.35
InChIKey	FDEXEPZGMKFCTG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	3.2157
PSA	77.04
MR	92.0594
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.65201
PM7_Total_Energy_ev	-6337.30427
PM7_Electronic_Energy_ev	-44268.27061
PM7_Dipole_Debye	4.67887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.121
PM7_LUMO_Energy_ev	-1.014
PM7_COSMO_Area_square_ang	386.36
PM7_COSMO_Volue_cubic_ang	444.63
PM7_Electron_Affinity_ev	1.014
PM7_Ionization_Energy_ev	10.121
PM7_Energy_Gap_ev	9.107
PM7_Global_Hardness_ev	4.5535
PM7_Global_Softness_ev	0.21961128802020424
PM7_Chemical_Potential_ev	-5.5675
PM7_Electronigativity_ev	5.5675
PM7_Back_Donation_Energy_ev	-1.138375
PM7_Electrophilicity_ev	3.403651723948611
OPENEYE_Name	(3~{R})-3-amino-1-[(8~{R})-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILES	c1c(c(cc(c1F)F)F)CC(CC(=O)N2CCn3c(nc(n3)C(F)(F)F)C2C)N
Canonical_SMILES	N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCn2c([C@H]1C)nc(n2)C(F)(F)F
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
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/t8-,10-/m1/s1
AuxInfo	1/0/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)/rA:46cCCCCCCCCCCCCCCCCCNNNNNOFFFFFFHHHHHHHHHHHHHHHHH/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;/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;-2.3506,.7899,0;-1.6,.358,0;
Duplicates	DB07081_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07081_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07081_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07081_p0.sdf