CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185248 (2527008)

Formula C₁₇H₁₈F₃N₃O

MW 337.35

InChIKey VDIZVCLMDGXOMK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.4437

PSA 38.13

MR 84.658

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.89109

PM7_Total_Energy_ev -4581.37983

PM7_Electronic_Energy_ev -32345.97129

PM7_Dipole_Debye 3.42732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev -0.12

PM7_COSMO_Area_square_ang 334.89

PM7_COSMO_Volue_cubic_ang 378.77

PM7_Electron_Affinity_ev 0.12

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 8.722

PM7_Global_Hardness_ev 4.361

PM7_Global_Softness_ev 0.22930520522815867

PM7_Chemical_Potential_ev -4.481

PM7_Electronigativity_ev 4.481

PM7_Back_Donation_Energy_ev -1.09025

PM7_Electrophilicity_ev 2.302150997477643

OPENEYE_Name ~{N}-methyl-~{N}-phenyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]acetamide

SMILES c1ccc(cc1)N(C(=O)Cn2c(c3c(n2)CCCC3)C(F)(F)F)C

Canonical_SMILES O=C(N(c1ccccc1)C)Cn1nc2c(c1C(F)(F)F)CCCC2

InChI 1/C17H18F3N3O/c1-22(12-7-3-2-4-8-12)15(24)11-23-16(17(18,19)20)13-9-5-6-10-14(13)21-23/h2-4,7-8H,5-6,9-11H2,1H3

InChI_3D 1S/C17H18F3N3O/c1-22(12-7-3-2-4-8-12)15(24)11-23-16(17(18,19)20)13-9-5-6-10-14(13)21-23/h2-4,7-8H,5-6,9-11H2,1H3

AuxInfo 1/0/N:15,1,2,3,13,14,4,5,11,12,16,7,6,8,10,9,17,22,23,24,18,20,19,21/E:(3,4)(7,8)(18,19,20)/rA:42nCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;;s6;s8;s11;s12s13;;s10;s9;d8;s9s16s18;s7s10s15;d10;s17;s17;s17;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;/rC:8.7961,1.3685,0;8.2986,2.236,0;8.2987,.501,0;7.2934,2.236,0;7.2935,.501,0;1.736,-.0013,0;6.7857,1.3684,0;1.736,1.0058,0;2.6938,-.3126,0;5.2858,.5023,0;.868,-.4979,0;.868,1.5137,0;;0,1.0058,0;5.2857,2.2344,0;4.2858,.5023,0;3.0028,-1.2637,0;2.6938,1.3168,0;3.2858,.5022,0;5.7857,1.3684,0;5.7859,-.3637,0;3.9538,-.9547,0;2.0517,-1.5726,0;3.3117,-2.2147,0;9.2961,1.3686,0;8.5492,2.6687,0;8.5494,.0684,0;7.0447,2.6697,0;7.0448,.0672,0;1.1887,-.8815,0;.5468,-.8811,0;.5459,1.8961,0;1.1901,1.8961,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;5.7187,2.4844,0;4.8527,1.9843,0;5.0357,2.6674,0;4.2858,1.0023,0;4.2858,.0023,0;

Duplicates CHEMBL5185248

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185248.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185248.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185248.sdf

Formula	C₁₇H₁₈F₃N₃O
MW	337.35
InChIKey	VDIZVCLMDGXOMK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.4437
PSA	38.13
MR	84.658
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.89109
PM7_Total_Energy_ev	-4581.37983
PM7_Electronic_Energy_ev	-32345.97129
PM7_Dipole_Debye	3.42732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	-0.12
PM7_COSMO_Area_square_ang	334.89
PM7_COSMO_Volue_cubic_ang	378.77
PM7_Electron_Affinity_ev	0.12
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	8.722
PM7_Global_Hardness_ev	4.361
PM7_Global_Softness_ev	0.22930520522815867
PM7_Chemical_Potential_ev	-4.481
PM7_Electronigativity_ev	4.481
PM7_Back_Donation_Energy_ev	-1.09025
PM7_Electrophilicity_ev	2.302150997477643
OPENEYE_Name	~{N}-methyl-~{N}-phenyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]acetamide
SMILES	c1ccc(cc1)N(C(=O)Cn2c(c3c(n2)CCCC3)C(F)(F)F)C
Canonical_SMILES	O=C(N(c1ccccc1)C)Cn1nc2c(c1C(F)(F)F)CCCC2
InChI	1/C17H18F3N3O/c1-22(12-7-3-2-4-8-12)15(24)11-23-16(17(18,19)20)13-9-5-6-10-14(13)21-23/h2-4,7-8H,5-6,9-11H2,1H3
InChI_3D	1S/C17H18F3N3O/c1-22(12-7-3-2-4-8-12)15(24)11-23-16(17(18,19)20)13-9-5-6-10-14(13)21-23/h2-4,7-8H,5-6,9-11H2,1H3
AuxInfo	1/0/N:15,1,2,3,13,14,4,5,11,12,16,7,6,8,10,9,17,22,23,24,18,20,19,21/E:(3,4)(7,8)(18,19,20)/rA:42nCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;;s6;s8;s11;s12s13;;s10;s9;d8;s9s16s18;s7s10s15;d10;s17;s17;s17;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;/rC:8.7961,1.3685,0;8.2986,2.236,0;8.2987,.501,0;7.2934,2.236,0;7.2935,.501,0;1.736,-.0013,0;6.7857,1.3684,0;1.736,1.0058,0;2.6938,-.3126,0;5.2858,.5023,0;.868,-.4979,0;.868,1.5137,0;;0,1.0058,0;5.2857,2.2344,0;4.2858,.5023,0;3.0028,-1.2637,0;2.6938,1.3168,0;3.2858,.5022,0;5.7857,1.3684,0;5.7859,-.3637,0;3.9538,-.9547,0;2.0517,-1.5726,0;3.3117,-2.2147,0;9.2961,1.3686,0;8.5492,2.6687,0;8.5494,.0684,0;7.0447,2.6697,0;7.0448,.0672,0;1.1887,-.8815,0;.5468,-.8811,0;.5459,1.8961,0;1.1901,1.8961,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;5.7187,2.4844,0;4.8527,1.9843,0;5.0357,2.6674,0;4.2858,1.0023,0;4.2858,.0023,0;
Duplicates	CHEMBL5185248
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185248.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185248.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185248.sdf