CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106192_p0 (6504)

Formula C₂₀H₁₄F₃N₃O₂S

MW 417.41

InChIKey KIKYCSWMKGQRDZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 5.5906

PSA 73.23

MR 102.397

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.54718

PM7_Total_Energy_ev -5367.36053

PM7_Electronic_Energy_ev -39338.95685

PM7_Dipole_Debye 5.76503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.349

PM7_LUMO_Energy_ev -1.667

PM7_COSMO_Area_square_ang 385.89

PM7_COSMO_Volue_cubic_ang 442.45

PM7_Electron_Affinity_ev 1.667

PM7_Ionization_Energy_ev 9.349

PM7_Energy_Gap_ev 7.682

PM7_Global_Hardness_ev 3.841

PM7_Global_Softness_ev 0.26034886748242647

PM7_Chemical_Potential_ev -5.508

PM7_Electronigativity_ev 5.508

PM7_Back_Donation_Energy_ev -0.96025

PM7_Electrophilicity_ev 3.9492403020046862

OPENEYE_Name 1-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline

SMILES c1ccc2c(c1)ccnc2c3nc(cn3c4ccc(cc4)S(=O)(=O)C)C(F)(F)F

Canonical_SMILES FC(c1cn(c(n1)c1nccc2c1cccc2)c1ccc(cc1)S(=O)(=O)C)(F)F

InChI 1/C20H14F3N3O2S/c1-29(27,28)15-8-6-14(7-9-15)26-12-17(20(21,22)23)25-19(26)18-16-5-3-2-4-13(16)10-11-24-18/h2-12H,1H3

InChI_3D 1S/C20H14F3N3O2S/c1-29(27,28)15-8-6-14(7-9-15)26-12-17(20(21,22)23)25-19(26)18-16-5-3-2-4-13(16)10-11-24-18/h2-12H,1H3

AuxInfo 1/0/N:19,1,2,3,4,5,6,7,8,9,10,11,12,14,15,13,17,16,18,20,26,27,28,21,22,23,24,25,29/E:(6,7)(8,9)(21,22,23)(27,28)/CRV:29.6/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;;d3s9;d4s12;s5d6;s7d8;s13;d11;s16;;s17;s10d16;s17d18;s11s14s18;;;s20;s20;s20;s15s19d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;5.8348,3.2317,0;5.2985,1.5816,0;6.7907,2.921,0;6.2545,1.271,0;2.6039,-.5053,0;3.4805,-.0073,0;3.1183,4.052,0;1.7371,0,0;1.7414,1.0089,0;5.0935,2.5604,0;7.0055,1.9391,0;2.6125,1.5125,0;2.1183,4.0563,0;2.6154,2.5125,0;8.9075,1.3209,0;1.5329,4.867,0;3.4848,1.0014,0;1.8074,3.1044,0;3.4292,3.1013,0;8.2656,2.581,0;7.6474,.679,0;.7222,4.2816,0;2.3436,5.4524,0;.9475,5.6777,0;7.9565,1.63,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;5.7301,3.7206,0;4.9264,1.2476,0;7.1613,3.2567,0;6.357,.7816,0;2.6011,-1.0053,0;3.9121,-.2597,0;3.4127,4.4562,0;9.0621,1.7965,0;9.3831,1.1664,0;8.753,.8454,0;

Duplicates CHEMBL106192_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106192_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106192_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106192_p0.sdf

Formula	C₂₀H₁₄F₃N₃O₂S
MW	417.41
InChIKey	KIKYCSWMKGQRDZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	5.5906
PSA	73.23
MR	102.397
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.54718
PM7_Total_Energy_ev	-5367.36053
PM7_Electronic_Energy_ev	-39338.95685
PM7_Dipole_Debye	5.76503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.349
PM7_LUMO_Energy_ev	-1.667
PM7_COSMO_Area_square_ang	385.89
PM7_COSMO_Volue_cubic_ang	442.45
PM7_Electron_Affinity_ev	1.667
PM7_Ionization_Energy_ev	9.349
PM7_Energy_Gap_ev	7.682
PM7_Global_Hardness_ev	3.841
PM7_Global_Softness_ev	0.26034886748242647
PM7_Chemical_Potential_ev	-5.508
PM7_Electronigativity_ev	5.508
PM7_Back_Donation_Energy_ev	-0.96025
PM7_Electrophilicity_ev	3.9492403020046862
OPENEYE_Name	1-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline
SMILES	c1ccc2c(c1)ccnc2c3nc(cn3c4ccc(cc4)S(=O)(=O)C)C(F)(F)F
Canonical_SMILES	FC(c1cn(c(n1)c1nccc2c1cccc2)c1ccc(cc1)S(=O)(=O)C)(F)F
InChI	1/C20H14F3N3O2S/c1-29(27,28)15-8-6-14(7-9-15)26-12-17(20(21,22)23)25-19(26)18-16-5-3-2-4-13(16)10-11-24-18/h2-12H,1H3
InChI_3D	1S/C20H14F3N3O2S/c1-29(27,28)15-8-6-14(7-9-15)26-12-17(20(21,22)23)25-19(26)18-16-5-3-2-4-13(16)10-11-24-18/h2-12H,1H3
AuxInfo	1/0/N:19,1,2,3,4,5,6,7,8,9,10,11,12,14,15,13,17,16,18,20,26,27,28,21,22,23,24,25,29/E:(6,7)(8,9)(21,22,23)(27,28)/CRV:29.6/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;;d3s9;d4s12;s5d6;s7d8;s13;d11;s16;;s17;s10d16;s17d18;s11s14s18;;;s20;s20;s20;s15s19d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;5.8348,3.2317,0;5.2985,1.5816,0;6.7907,2.921,0;6.2545,1.271,0;2.6039,-.5053,0;3.4805,-.0073,0;3.1183,4.052,0;1.7371,0,0;1.7414,1.0089,0;5.0935,2.5604,0;7.0055,1.9391,0;2.6125,1.5125,0;2.1183,4.0563,0;2.6154,2.5125,0;8.9075,1.3209,0;1.5329,4.867,0;3.4848,1.0014,0;1.8074,3.1044,0;3.4292,3.1013,0;8.2656,2.581,0;7.6474,.679,0;.7222,4.2816,0;2.3436,5.4524,0;.9475,5.6777,0;7.9565,1.63,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;5.7301,3.7206,0;4.9264,1.2476,0;7.1613,3.2567,0;6.357,.7816,0;2.6011,-1.0053,0;3.9121,-.2597,0;3.4127,4.4562,0;9.0621,1.7965,0;9.3831,1.1664,0;8.753,.8454,0;
Duplicates	CHEMBL106192_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106192_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106192_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106192_p0.sdf