CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188372 (2530349)

Formula C₁₆H₁₅F₃N₄O₂

MW 352.32

InChIKey YTKUGIDWRNFGJK-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 2.1796

PSA 67.23

MR 86.9892

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.37036

PM7_Total_Energy_ev -4899.27094

PM7_Electronic_Energy_ev -34445.97744

PM7_Dipole_Debye 6.92716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 331.49

PM7_COSMO_Volue_cubic_ang 376.78

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 8.421

PM7_Global_Hardness_ev 4.2105

PM7_Global_Softness_ev 0.2375014843842774

PM7_Chemical_Potential_ev -4.8285

PM7_Electronigativity_ev 4.8285

PM7_Back_Donation_Energy_ev -1.052625

PM7_Electrophilicity_ev 2.76860375846099

OPENEYE_Name ~{N}-methyl-2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[4,3-c]pyridin-2-yl]-~{N}-phenyl-acetamide

SMILES c1ccc(cc1)N(C(=O)Cn2c(c3c(n2)CCNC3=O)C(F)(F)F)C

Canonical_SMILES O=C(N(c1ccccc1)C)Cn1nc2c(c1C(F)(F)F)C(=O)NCC2

InChI 1/C16H15F3N4O2/c1-22(10-5-3-2-4-6-10)12(24)9-23-14(16(17,18)19)13-11(21-23)7-8-20-15(13)25/h2-6H,7-9H2,1H3,(H,20,25)/f/h20H

InChI_3D 1S/C16H15F3N4O2/c1-22(10-5-3-2-4-6-10)12(24)9-23-14(16(17,18)19)13-11(21-23)7-8-20-15(13)25/h2-6H,7-9H2,1H3,(H,20,25)

AuxInfo 1/1/N:14,1,2,3,4,5,12,13,15,7,8,11,6,9,10,16,23,24,25,19,17,20,18,22,21/E:(3,4)(5,6)(17,18,19)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;s6;;s8;s12;;s11;s9;d8;s9s15s17;s10s13;s7s11s14;d10;d11;s16;s16;s16;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s14;s15;s15;s19;/rC:8.7961,.3627,0;8.2986,1.2302,0;8.2987,-.5048,0;7.2934,1.2302,0;7.2935,-.5048,0;1.736,-1.0071,0;6.7857,.3626,0;1.736,0,0;2.6938,-1.3184,0;.868,-1.5037,0;5.2858,-.5035,0;.868,.5079,0;;5.2857,1.2286,0;4.2858,-.5035,0;3.0028,-2.2695,0;2.6938,.311,0;3.2858,-.5036,0;0,-1.0058,0;5.7857,.3626,0;.8674,-2.5037,0;5.7859,-1.3695,0;3.9538,-1.9605,0;2.0517,-2.5784,0;3.3117,-3.2205,0;9.2961,.3628,0;8.5492,1.6629,0;8.5494,-.9374,0;7.0447,1.6639,0;7.0448,-.9386,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;5.7187,1.4786,0;4.8527,.9785,0;5.0357,1.6616,0;4.2858,-1.0035,0;4.2858,-.0035,0;-.4327,-1.2564,0;

Duplicates CHEMBL5188372

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188372.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188372.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188372.sdf

Formula	C₁₆H₁₅F₃N₄O₂
MW	352.32
InChIKey	YTKUGIDWRNFGJK-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	2.1796
PSA	67.23
MR	86.9892
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.37036
PM7_Total_Energy_ev	-4899.27094
PM7_Electronic_Energy_ev	-34445.97744
PM7_Dipole_Debye	6.92716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	331.49
PM7_COSMO_Volue_cubic_ang	376.78
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	8.421
PM7_Global_Hardness_ev	4.2105
PM7_Global_Softness_ev	0.2375014843842774
PM7_Chemical_Potential_ev	-4.8285
PM7_Electronigativity_ev	4.8285
PM7_Back_Donation_Energy_ev	-1.052625
PM7_Electrophilicity_ev	2.76860375846099
OPENEYE_Name	~{N}-methyl-2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[4,3-c]pyridin-2-yl]-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)N(C(=O)Cn2c(c3c(n2)CCNC3=O)C(F)(F)F)C
Canonical_SMILES	O=C(N(c1ccccc1)C)Cn1nc2c(c1C(F)(F)F)C(=O)NCC2
InChI	1/C16H15F3N4O2/c1-22(10-5-3-2-4-6-10)12(24)9-23-14(16(17,18)19)13-11(21-23)7-8-20-15(13)25/h2-6H,7-9H2,1H3,(H,20,25)/f/h20H
InChI_3D	1S/C16H15F3N4O2/c1-22(10-5-3-2-4-6-10)12(24)9-23-14(16(17,18)19)13-11(21-23)7-8-20-15(13)25/h2-6H,7-9H2,1H3,(H,20,25)
AuxInfo	1/1/N:14,1,2,3,4,5,12,13,15,7,8,11,6,9,10,16,23,24,25,19,17,20,18,22,21/E:(3,4)(5,6)(17,18,19)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;s6;;s8;s12;;s11;s9;d8;s9s15s17;s10s13;s7s11s14;d10;d11;s16;s16;s16;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s14;s15;s15;s19;/rC:8.7961,.3627,0;8.2986,1.2302,0;8.2987,-.5048,0;7.2934,1.2302,0;7.2935,-.5048,0;1.736,-1.0071,0;6.7857,.3626,0;1.736,0,0;2.6938,-1.3184,0;.868,-1.5037,0;5.2858,-.5035,0;.868,.5079,0;;5.2857,1.2286,0;4.2858,-.5035,0;3.0028,-2.2695,0;2.6938,.311,0;3.2858,-.5036,0;0,-1.0058,0;5.7857,.3626,0;.8674,-2.5037,0;5.7859,-1.3695,0;3.9538,-1.9605,0;2.0517,-2.5784,0;3.3117,-3.2205,0;9.2961,.3628,0;8.5492,1.6629,0;8.5494,-.9374,0;7.0447,1.6639,0;7.0448,-.9386,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;5.7187,1.4786,0;4.8527,.9785,0;5.0357,1.6616,0;4.2858,-1.0035,0;4.2858,-.0035,0;-.4327,-1.2564,0;
Duplicates	CHEMBL5188372
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188372.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188372.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188372.sdf