CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186767 (2528639)

Formula C₁₇H₁₃F₄N₇O

MW 407.34

InChIKey ZRKGUMQBQFCLSZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 2.1351

PSA 89.69

MR 93.6625

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.62109

PM7_Total_Energy_ev -5722.37351

PM7_Electronic_Energy_ev -41474.94681

PM7_Dipole_Debye 8.89004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.842

PM7_LUMO_Energy_ev -1.627

PM7_COSMO_Area_square_ang 366.27

PM7_COSMO_Volue_cubic_ang 424.74

PM7_Electron_Affinity_ev 1.627

PM7_Ionization_Energy_ev 9.842

PM7_Energy_Gap_ev 8.215

PM7_Global_Hardness_ev 4.1075

PM7_Global_Softness_ev 0.24345709068776628

PM7_Chemical_Potential_ev -5.7345

PM7_Electronigativity_ev 5.7345

PM7_Back_Donation_Energy_ev -1.026875

PM7_Electrophilicity_ev 4.002981162507608

OPENEYE_Name [3-fluoro-2-(trifluoromethyl)-4-pyridyl]-[(6~{S})-6-methyl-1-pyrimidin-2-yl-6,7-dihydro-4~{H}-triazolo[4,5-c]pyridin-5-yl]methanone

SMILES c1cnc(nc1)n2c3c(nn2)CN(C(C3)C)C(=O)c4ccnc(c4F)C(F)(F)F

Canonical_SMILES C[C@H]1Cc2c(CN1C(=O)c1ccnc(c1F)C(F)(F)F)nnn2c1ncccn1

InChI 1/C17H13F4N7O/c1-9-7-12-11(25-26-28(12)16-23-4-2-5-24-16)8-27(9)15(29)10-3-6-22-14(13(10)18)17(19,20)21/h2-6,9H,7-8H2,1H3

InChI_3D 1S/C17H13F4N7O/c1-9-7-12-11(25-26-28(12)16-23-4-2-5-24-16)8-27(9)15(29)10-3-6-22-14(13(10)18)17(19,20)21/h2-6,9H,7-8H2,1H3/t9-/m0/s1

AuxInfo 1/0/N:16,1,2,3,4,5,14,13,15,6,8,9,7,10,12,11,17,26,27,28,29,18,19,20,21,22,24,23,25/E:(4,5)(19,20,21)(23,24)/rA:42cCCCCCCCCCCCCCCCCCNNNNNNNOFFFFHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;d6;;d8;s7;;s6;s8;s9;s14;s15;s10;s5d10;s3d11;d4s11;s8;d21;s9s11s22;s12s13s15;d12;s7;s17;s17;s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;/rC:3.6141,3.1715,0;.0053,-3.7533,0;4.2887,2.4265,0;2.6371,2.9581,0;.0067,-4.7585,0;-.8629,-3.257,0;-1.7297,-3.7557,0;1.736,-1.0071,0;1.736,0,0;-1.7283,-4.7609,0;3.0029,1.262,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;-.3457,.9384,0;-2.5951,-5.2596,0;-.8601,-5.2674,0;3.9865,1.4681,0;2.3282,2.0071,0;2.6938,-1.3184,0;3.2858,-.5036,0;2.6938,.311,0;0,-1.0058,0;-1.732,-1.0082,0;-2.5957,-3.2557,0;-2.0964,-6.1264,0;-3.0937,-4.3928,0;-3.4619,-5.7582,0;3.7666,3.6477,0;.4376,-3.5021,0;4.7772,2.5333,0;2.3015,3.3288,0;.4408,-5.0066,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;.1235,1.1112,0;-.8148,.7655,0;-.5185,1.4075,0;

Duplicates CHEMBL5186767;CHEMBL5222042

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186767.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186767.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186767.sdf

Formula	C₁₇H₁₃F₄N₇O
MW	407.34
InChIKey	ZRKGUMQBQFCLSZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	2.1351
PSA	89.69
MR	93.6625
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.62109
PM7_Total_Energy_ev	-5722.37351
PM7_Electronic_Energy_ev	-41474.94681
PM7_Dipole_Debye	8.89004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.842
PM7_LUMO_Energy_ev	-1.627
PM7_COSMO_Area_square_ang	366.27
PM7_COSMO_Volue_cubic_ang	424.74
PM7_Electron_Affinity_ev	1.627
PM7_Ionization_Energy_ev	9.842
PM7_Energy_Gap_ev	8.215
PM7_Global_Hardness_ev	4.1075
PM7_Global_Softness_ev	0.24345709068776628
PM7_Chemical_Potential_ev	-5.7345
PM7_Electronigativity_ev	5.7345
PM7_Back_Donation_Energy_ev	-1.026875
PM7_Electrophilicity_ev	4.002981162507608
OPENEYE_Name	[3-fluoro-2-(trifluoromethyl)-4-pyridyl]-[(6~{S})-6-methyl-1-pyrimidin-2-yl-6,7-dihydro-4~{H}-triazolo[4,5-c]pyridin-5-yl]methanone
SMILES	c1cnc(nc1)n2c3c(nn2)CN(C(C3)C)C(=O)c4ccnc(c4F)C(F)(F)F
Canonical_SMILES	C[C@H]1Cc2c(CN1C(=O)c1ccnc(c1F)C(F)(F)F)nnn2c1ncccn1
InChI	1/C17H13F4N7O/c1-9-7-12-11(25-26-28(12)16-23-4-2-5-24-16)8-27(9)15(29)10-3-6-22-14(13(10)18)17(19,20)21/h2-6,9H,7-8H2,1H3
InChI_3D	1S/C17H13F4N7O/c1-9-7-12-11(25-26-28(12)16-23-4-2-5-24-16)8-27(9)15(29)10-3-6-22-14(13(10)18)17(19,20)21/h2-6,9H,7-8H2,1H3/t9-/m0/s1
AuxInfo	1/0/N:16,1,2,3,4,5,14,13,15,6,8,9,7,10,12,11,17,26,27,28,29,18,19,20,21,22,24,23,25/E:(4,5)(19,20,21)(23,24)/rA:42cCCCCCCCCCCCCCCCCCNNNNNNNOFFFFHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;d6;;d8;s7;;s6;s8;s9;s14;s15;s10;s5d10;s3d11;d4s11;s8;d21;s9s11s22;s12s13s15;d12;s7;s17;s17;s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;/rC:3.6141,3.1715,0;.0053,-3.7533,0;4.2887,2.4265,0;2.6371,2.9581,0;.0067,-4.7585,0;-.8629,-3.257,0;-1.7297,-3.7557,0;1.736,-1.0071,0;1.736,0,0;-1.7283,-4.7609,0;3.0029,1.262,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;-.3457,.9384,0;-2.5951,-5.2596,0;-.8601,-5.2674,0;3.9865,1.4681,0;2.3282,2.0071,0;2.6938,-1.3184,0;3.2858,-.5036,0;2.6938,.311,0;0,-1.0058,0;-1.732,-1.0082,0;-2.5957,-3.2557,0;-2.0964,-6.1264,0;-3.0937,-4.3928,0;-3.4619,-5.7582,0;3.7666,3.6477,0;.4376,-3.5021,0;4.7772,2.5333,0;2.3015,3.3288,0;.4408,-5.0066,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;.1235,1.1112,0;-.8148,.7655,0;-.5185,1.4075,0;
Duplicates	CHEMBL5186767;CHEMBL5222042
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186767.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186767.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186767.sdf