CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195042 (2537704)

Formula C₂₈H₂₁F₃N₆O₂

MW 530.51

InChIKey VYVGRHNDEIFUSS-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.16

logP 5.2562

PSA 94.7

MR 141.381

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.27005

PM7_Total_Energy_ev -6824.80474

PM7_Electronic_Energy_ev -56232.69942

PM7_Dipole_Debye 7.12042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -1.604

PM7_COSMO_Area_square_ang 520.92

PM7_COSMO_Volue_cubic_ang 588.39

PM7_Electron_Affinity_ev 1.604

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 7.157

PM7_Global_Hardness_ev 3.5785

PM7_Global_Softness_ev 0.2794466955428252

PM7_Chemical_Potential_ev -5.1825

PM7_Electronigativity_ev 5.1825

PM7_Back_Donation_Energy_ev -0.894625

PM7_Electrophilicity_ev 3.7527324647198546

OPENEYE_Name ~{N}-methyl-4-[1-[(~{E})-2-[3-(1-methylpyrazol-4-yl)-6-quinolyl]vinyl]-6-oxo-pyridazin-3-yl]-2-(trifluoromethyl)benzamide

SMILES c1cc(c(cc1c2ccc(=O)n(n2)C=Cc3ccc4c(c3)cc(cn4)c5cnn(c5)C)C(F)(F)F)C(=O)NC

Canonical_SMILES CNC(=O)c1ccc(cc1C(F)(F)F)c1ccc(=O)n(n1)/C=C/c1ccc2c(c1)cc(cn2)c1cnn(c1)C

InChI 1/C28H21F3N6O2/c1-32-27(39)22-5-4-18(13-23(22)28(29,30)31)25-7-8-26(38)37(35-25)10-9-17-3-6-24-19(11-17)12-20(14-33-24)21-15-34-36(2)16-21/h3-16H,1-2H3,(H,32,39)/f/h32H

InChI_3D 1S/C28H21F3N6O2/c1-32-27(39)22-5-4-18(13-23(22)28(29,30)31)25-7-8-26(38)37(35-25)10-9-17-3-6-24-19(11-17)12-20(14-33-24)21-15-34-36(2)16-21/h3-16H,1-2H3,(H,32,39)/b10-9+

AuxInfo 1/1/N:27,26,3,1,2,4,19,20,23,24,6,5,7,8,9,10,15,14,11,12,13,16,17,18,21,22,25,28,37,38,39,34,29,30,31,32,33,35,36/E:(29,30,31)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;;d5s6;s5d8;s9d10s12;s1d7;s3d6;s2;s7d16;s4s11;;d19;s14s19;s20;s15;w23;s16;;;s17;s8d18;d9;d21;s10s26s30;s22s24s31;s25s27;d22;d25;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s23;s24;s26;s26;s26;s27;s27;s27;s34;/rC:-6.0738,-.5152,0;-6.9434,-.0214,0;0,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;.8707,-.4993,0;-5.2128,.9912,0;3.4848,1.0014,0;5.26,-.1118,0;4.4441,-1.5086,0;1.7371,0,0;3.4805,-.0073,0;4.3437,-.5122,0;-5.2084,-.0139,0;;-6.9477,.9838,0;-6.0824,1.4952,0;1.7414,1.0089,0;-4.3367,-1.5115,0;-3.4714,-2.0126,0;-4.341,-.5115,0;-2.6017,-1.5088,0;-.8653,-.5013,0;-1.732,-.0025,0;-8.4696,1.8478,0;5.8239,-2.6393,0;-10.2016,1.8352,0;-6.0867,2.4952,0;2.6125,1.5125,0;5.9287,-.8558,0;-3.4713,-.0077,0;5.4224,-1.7234,0;-2.5973,-.5038,0;-9.332,1.3415,0;-1.7364,-2.01,0;-8.4768,2.8477,0;-7.0867,2.4909,0;-5.0867,2.4995,0;-6.091,3.4952,0;-6.0716,-1.0152,0;-7.375,-.2739,0;-.4338,1.2576,0;.8707,2.0185,0;2.6011,-1.0053,0;.8712,-.9993,0;-4.7801,1.2418,0;3.9191,1.2491,0;5.3658,.3769,0;4.0707,-1.8411,0;-4.7694,-1.7621,0;-3.4713,-2.5126,0;-.8646,-1.0013,0;-1.7328,.4975,0;6.2818,-2.4385,0;5.366,-2.84,0;6.0247,-3.0972,0;-10.4484,1.4004,0;-9.9547,2.27,0;-10.6364,2.0821,0;-9.3283,.8415,0;

Duplicates CHEMBL5195042

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195042.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195042.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195042.sdf

Formula	C₂₈H₂₁F₃N₆O₂
MW	530.51
InChIKey	VYVGRHNDEIFUSS-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.16
logP	5.2562
PSA	94.7
MR	141.381
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.27005
PM7_Total_Energy_ev	-6824.80474
PM7_Electronic_Energy_ev	-56232.69942
PM7_Dipole_Debye	7.12042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-1.604
PM7_COSMO_Area_square_ang	520.92
PM7_COSMO_Volue_cubic_ang	588.39
PM7_Electron_Affinity_ev	1.604
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	7.157
PM7_Global_Hardness_ev	3.5785
PM7_Global_Softness_ev	0.2794466955428252
PM7_Chemical_Potential_ev	-5.1825
PM7_Electronigativity_ev	5.1825
PM7_Back_Donation_Energy_ev	-0.894625
PM7_Electrophilicity_ev	3.7527324647198546
OPENEYE_Name	~{N}-methyl-4-[1-[(~{E})-2-[3-(1-methylpyrazol-4-yl)-6-quinolyl]vinyl]-6-oxo-pyridazin-3-yl]-2-(trifluoromethyl)benzamide
SMILES	c1cc(c(cc1c2ccc(=O)n(n2)C=Cc3ccc4c(c3)cc(cn4)c5cnn(c5)C)C(F)(F)F)C(=O)NC
Canonical_SMILES	CNC(=O)c1ccc(cc1C(F)(F)F)c1ccc(=O)n(n1)/C=C/c1ccc2c(c1)cc(cn2)c1cnn(c1)C
InChI	1/C28H21F3N6O2/c1-32-27(39)22-5-4-18(13-23(22)28(29,30)31)25-7-8-26(38)37(35-25)10-9-17-3-6-24-19(11-17)12-20(14-33-24)21-15-34-36(2)16-21/h3-16H,1-2H3,(H,32,39)/f/h32H
InChI_3D	1S/C28H21F3N6O2/c1-32-27(39)22-5-4-18(13-23(22)28(29,30)31)25-7-8-26(38)37(35-25)10-9-17-3-6-24-19(11-17)12-20(14-33-24)21-15-34-36(2)16-21/h3-16H,1-2H3,(H,32,39)/b10-9+
AuxInfo	1/1/N:27,26,3,1,2,4,19,20,23,24,6,5,7,8,9,10,15,14,11,12,13,16,17,18,21,22,25,28,37,38,39,34,29,30,31,32,33,35,36/E:(29,30,31)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;;d5s6;s5d8;s9d10s12;s1d7;s3d6;s2;s7d16;s4s11;;d19;s14s19;s20;s15;w23;s16;;;s17;s8d18;d9;d21;s10s26s30;s22s24s31;s25s27;d22;d25;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s23;s24;s26;s26;s26;s27;s27;s27;s34;/rC:-6.0738,-.5152,0;-6.9434,-.0214,0;0,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;.8707,-.4993,0;-5.2128,.9912,0;3.4848,1.0014,0;5.26,-.1118,0;4.4441,-1.5086,0;1.7371,0,0;3.4805,-.0073,0;4.3437,-.5122,0;-5.2084,-.0139,0;;-6.9477,.9838,0;-6.0824,1.4952,0;1.7414,1.0089,0;-4.3367,-1.5115,0;-3.4714,-2.0126,0;-4.341,-.5115,0;-2.6017,-1.5088,0;-.8653,-.5013,0;-1.732,-.0025,0;-8.4696,1.8478,0;5.8239,-2.6393,0;-10.2016,1.8352,0;-6.0867,2.4952,0;2.6125,1.5125,0;5.9287,-.8558,0;-3.4713,-.0077,0;5.4224,-1.7234,0;-2.5973,-.5038,0;-9.332,1.3415,0;-1.7364,-2.01,0;-8.4768,2.8477,0;-7.0867,2.4909,0;-5.0867,2.4995,0;-6.091,3.4952,0;-6.0716,-1.0152,0;-7.375,-.2739,0;-.4338,1.2576,0;.8707,2.0185,0;2.6011,-1.0053,0;.8712,-.9993,0;-4.7801,1.2418,0;3.9191,1.2491,0;5.3658,.3769,0;4.0707,-1.8411,0;-4.7694,-1.7621,0;-3.4713,-2.5126,0;-.8646,-1.0013,0;-1.7328,.4975,0;6.2818,-2.4385,0;5.366,-2.84,0;6.0247,-3.0972,0;-10.4484,1.4004,0;-9.9547,2.27,0;-10.6364,2.0821,0;-9.3283,.8415,0;
Duplicates	CHEMBL5195042
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195042.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195042.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195042.sdf