CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198318_p7 (2541238)

Formula C₁₈H₁₅ClF₃N₄O₂

MW 411.79

InChIKey RZRRRLIXSJSDSS-IIUDVNPBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 2.896

PSA 68.43

MR 101.929

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.94773

PM7_Total_Energy_ev -5404.31317

PM7_Electronic_Energy_ev -39647.14758

PM7_Dipole_Debye 10.56744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.792

PM7_LUMO_Energy_ev -6.133

PM7_COSMO_Area_square_ang 368.12

PM7_COSMO_Volue_cubic_ang 431.33

PM7_Electron_Affinity_ev 6.133

PM7_Ionization_Energy_ev 12.792

PM7_Energy_Gap_ev 6.659

PM7_Global_Hardness_ev 3.3295

PM7_Global_Softness_ev 0.3003453972067878

PM7_Chemical_Potential_ev -9.4625

PM7_Electronigativity_ev 9.4625

PM7_Back_Donation_Energy_ev -0.832375

PM7_Electrophilicity_ev 13.446299181558793

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

SMILES c1ccc(c(c1)Cn2cnc3c2C[NH+](CC3)C4=C(C(=O)NC4=O)Cl)C(F)(F)F

Canonical_SMILES O=C1NC(=O)C(=C1[NH+]1CCc2c(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)/p+1/fC18H15ClF3N4O2/h24-25H/q+1

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)/p+1

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:43cCCCCCCCCCCCCCCCCCCNNNN+OOFFFClHHHHHHHHHHHHHHH/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;s22;/rC:3.1779,5.6283,0;4.1549,5.8419,0;2.8689,4.6772,0;4.8297,5.0969,0;3.2858,.5022,0;3.5437,3.9322,0;4.5275,4.1382,0;1.736,-.0013,0;1.736,1.0058,0;-1.7228,.6986,0;-2.4455,1.3919,0;-2.1606,-.2004,0;-3.3294,.921,0;.868,-.4979,0;.868,1.5137,0;;3.0028,2.2678,0;5.1988,3.397,0;2.6938,-.3126,0;2.6938,1.3168,0;-3.1522,-.0678,0;0,1.0058,0;-1.6879,-1.0817,0;-4.229,1.3577,0;5.94,4.0683,0;4.4576,2.7257,0;5.8701,2.6558,0;-2.3084,2.3825,0;2.8423,5.9989,0;4.3073,6.3181,0;2.38,4.5725,0;5.3181,5.2037,0;3.7858,.5022,0;1.1887,-.8815,0;.5468,-.8811,0;.5459,1.8961,0;1.1901,1.8961,0;-.1701,-.4702,0;-.4925,.0864,0;3.4784,2.1133,0;2.5273,2.4224,0;-3.4978,-.4292,0;-.1728,1.475,0;

Duplicates CHEMBL5198318_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198318_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198318_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198318_p7.sdf

Formula	C₁₈H₁₅ClF₃N₄O₂
MW	411.79
InChIKey	RZRRRLIXSJSDSS-IIUDVNPBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	2.896
PSA	68.43
MR	101.929
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.94773
PM7_Total_Energy_ev	-5404.31317
PM7_Electronic_Energy_ev	-39647.14758
PM7_Dipole_Debye	10.56744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.792
PM7_LUMO_Energy_ev	-6.133
PM7_COSMO_Area_square_ang	368.12
PM7_COSMO_Volue_cubic_ang	431.33
PM7_Electron_Affinity_ev	6.133
PM7_Ionization_Energy_ev	12.792
PM7_Energy_Gap_ev	6.659
PM7_Global_Hardness_ev	3.3295
PM7_Global_Softness_ev	0.3003453972067878
PM7_Chemical_Potential_ev	-9.4625
PM7_Electronigativity_ev	9.4625
PM7_Back_Donation_Energy_ev	-0.832375
PM7_Electrophilicity_ev	13.446299181558793
OPENEYE_Name	3-chloro-4-[(5~{S})-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ium-5-yl]pyrrole-2,5-dione
SMILES	c1ccc(c(c1)Cn2cnc3c2C[NH+](CC3)C4=C(C(=O)NC4=O)Cl)C(F)(F)F
Canonical_SMILES	O=C1NC(=O)C(=C1[NH+]1CCc2c(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)/p+1/fC18H15ClF3N4O2/h24-25H/q+1
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)/p+1
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:43cCCCCCCCCCCCCCCCCCCNNNN+OOFFFClHHHHHHHHHHHHHHH/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;s22;/rC:3.1779,5.6283,0;4.1549,5.8419,0;2.8689,4.6772,0;4.8297,5.0969,0;3.2858,.5022,0;3.5437,3.9322,0;4.5275,4.1382,0;1.736,-.0013,0;1.736,1.0058,0;-1.7228,.6986,0;-2.4455,1.3919,0;-2.1606,-.2004,0;-3.3294,.921,0;.868,-.4979,0;.868,1.5137,0;;3.0028,2.2678,0;5.1988,3.397,0;2.6938,-.3126,0;2.6938,1.3168,0;-3.1522,-.0678,0;0,1.0058,0;-1.6879,-1.0817,0;-4.229,1.3577,0;5.94,4.0683,0;4.4576,2.7257,0;5.8701,2.6558,0;-2.3084,2.3825,0;2.8423,5.9989,0;4.3073,6.3181,0;2.38,4.5725,0;5.3181,5.2037,0;3.7858,.5022,0;1.1887,-.8815,0;.5468,-.8811,0;.5459,1.8961,0;1.1901,1.8961,0;-.1701,-.4702,0;-.4925,.0864,0;3.4784,2.1133,0;2.5273,2.4224,0;-3.4978,-.4292,0;-.1728,1.475,0;
Duplicates	CHEMBL5198318_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198318_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198318_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198318_p7.sdf