CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198318_p0 (2541237)

Formula C₁₈H₁₄ClF₃N₄O₂

MW 410.79

InChIKey RZRRRLIXSJSDSS-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

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 2.24

logP 2.6818

PSA 67.23

MR 100.967

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.67922

PM7_Total_Energy_ev -5398.0259

PM7_Electronic_Energy_ev -39074.21218

PM7_Dipole_Debye 5.40112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.046

PM7_LUMO_Energy_ev -1.459

PM7_COSMO_Area_square_ang 364.09

PM7_COSMO_Volue_cubic_ang 426.99

PM7_Electron_Affinity_ev 1.459

PM7_Ionization_Energy_ev 9.046

PM7_Energy_Gap_ev 7.587

PM7_Global_Hardness_ev 3.7935

PM7_Global_Softness_ev 0.26360880453407143

PM7_Chemical_Potential_ev -5.2525

PM7_Electronigativity_ev 5.2525

PM7_Back_Donation_Energy_ev -0.948375

PM7_Electrophilicity_ev 3.636319526822196

OPENEYE_Name 3-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridin-5-yl]pyrrole-2,5-dione

SMILES c1ccc(c(c1)Cn2cnc3c2CN(CC3)C4=C(C(=O)NC4=O)Cl)C(F)(F)F

Canonical_SMILES O=C1NC(=O)C(=C1N1CCc2c(C1)n(cn2)Cc1ccccc1C(F)(F)F)Cl

InChI 1/C18H14ClF3N4O2/c19-14-15(17(28)24-16(14)27)25-6-5-12-13(8-25)26(9-23-12)7-10-3-1-2-4-11(10)18(20,21)22/h1-4,9H,5-8H2,(H,24,27,28)/f/h24H

InChI_3D 1S/C18H14ClF3N4O2/c19-14-15(17(28)24-16(14)27)25-6-5-12-13(8-25)26(9-23-12)7-10-3-1-2-4-11(10)18(20,21)22/h1-4,9H,5-8H2,(H,24,27,28)

AuxInfo 1/1/N:1,2,3,4,14,16,17,15,5,6,7,8,9,11,10,13,12,18,28,25,26,27,19,21,22,20,24,23/E:(20,21,22)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCNNNNOOFFFClHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;;d10;s10;s11;s8;s9;s14;s6;s7;d5s8;s5s9s17;s12s13;s10s15s16;d12;d13;s18;s18;s18;s11;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s21;/rC:3.1776,-5.63,0;4.1545,-5.8436,0;2.8686,-4.6788,0;4.8293,-5.0987,0;3.2858,-.5036,0;3.5435,-3.9338,0;4.5273,-4.14,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-1.7813,-1.1022,0;-.9698,-2.5015,0;-2.4513,-1.8467,0;.868,.5079,0;.868,-1.5037,0;;3.0028,-2.2695,0;5.1986,-3.3988,0;2.6938,.311,0;2.6938,-1.3184,0;-1.947,-2.7155,0;0,-1.0058,0;-.2245,-3.1683,0;-3.446,-1.7434,0;5.9397,-4.0702,0;4.4575,-2.7275,0;5.87,-2.6577,0;-1.9907,-.1243,0;2.8419,-6.0005,0;4.3069,-6.3198,0;2.3797,-4.5741,0;5.3178,-5.2055,0;3.7858,-.5036,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;2.5272,-2.424,0;3.4783,-2.115,0;-2.1484,-3.1731,0;

Duplicates CHEMBL5198318_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198318_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198318_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198318_p0.sdf

Formula	C₁₈H₁₄ClF₃N₄O₂
MW	410.79
InChIKey	RZRRRLIXSJSDSS-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
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	2.24
logP	2.6818
PSA	67.23
MR	100.967
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.67922
PM7_Total_Energy_ev	-5398.0259
PM7_Electronic_Energy_ev	-39074.21218
PM7_Dipole_Debye	5.40112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.046
PM7_LUMO_Energy_ev	-1.459
PM7_COSMO_Area_square_ang	364.09
PM7_COSMO_Volue_cubic_ang	426.99
PM7_Electron_Affinity_ev	1.459
PM7_Ionization_Energy_ev	9.046
PM7_Energy_Gap_ev	7.587
PM7_Global_Hardness_ev	3.7935
PM7_Global_Softness_ev	0.26360880453407143
PM7_Chemical_Potential_ev	-5.2525
PM7_Electronigativity_ev	5.2525
PM7_Back_Donation_Energy_ev	-0.948375
PM7_Electrophilicity_ev	3.636319526822196
OPENEYE_Name	3-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridin-5-yl]pyrrole-2,5-dione
SMILES	c1ccc(c(c1)Cn2cnc3c2CN(CC3)C4=C(C(=O)NC4=O)Cl)C(F)(F)F
Canonical_SMILES	O=C1NC(=O)C(=C1N1CCc2c(C1)n(cn2)Cc1ccccc1C(F)(F)F)Cl
InChI	1/C18H14ClF3N4O2/c19-14-15(17(28)24-16(14)27)25-6-5-12-13(8-25)26(9-23-12)7-10-3-1-2-4-11(10)18(20,21)22/h1-4,9H,5-8H2,(H,24,27,28)/f/h24H
InChI_3D	1S/C18H14ClF3N4O2/c19-14-15(17(28)24-16(14)27)25-6-5-12-13(8-25)26(9-23-12)7-10-3-1-2-4-11(10)18(20,21)22/h1-4,9H,5-8H2,(H,24,27,28)
AuxInfo	1/1/N:1,2,3,4,14,16,17,15,5,6,7,8,9,11,10,13,12,18,28,25,26,27,19,21,22,20,24,23/E:(20,21,22)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCNNNNOOFFFClHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;;d10;s10;s11;s8;s9;s14;s6;s7;d5s8;s5s9s17;s12s13;s10s15s16;d12;d13;s18;s18;s18;s11;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s21;/rC:3.1776,-5.63,0;4.1545,-5.8436,0;2.8686,-4.6788,0;4.8293,-5.0987,0;3.2858,-.5036,0;3.5435,-3.9338,0;4.5273,-4.14,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-1.7813,-1.1022,0;-.9698,-2.5015,0;-2.4513,-1.8467,0;.868,.5079,0;.868,-1.5037,0;;3.0028,-2.2695,0;5.1986,-3.3988,0;2.6938,.311,0;2.6938,-1.3184,0;-1.947,-2.7155,0;0,-1.0058,0;-.2245,-3.1683,0;-3.446,-1.7434,0;5.9397,-4.0702,0;4.4575,-2.7275,0;5.87,-2.6577,0;-1.9907,-.1243,0;2.8419,-6.0005,0;4.3069,-6.3198,0;2.3797,-4.5741,0;5.3178,-5.2055,0;3.7858,-.5036,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;2.5272,-2.424,0;3.4783,-2.115,0;-2.1484,-3.1731,0;
Duplicates	CHEMBL5198318_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198318_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198318_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198318_p0.sdf