CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108978_p0 (9612)

Formula C₂₀H₁₄F₃N₃O₂S

MW 417.41

InChIKey PFHQSXBMDDAXOJ-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 -113.90917

PM7_Total_Energy_ev -5367.41575

PM7_Electronic_Energy_ev -38749.89713

PM7_Dipole_Debye 7.34969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.397

PM7_LUMO_Energy_ev -1.598

PM7_COSMO_Area_square_ang 390.34

PM7_COSMO_Volue_cubic_ang 441.98

PM7_Electron_Affinity_ev 1.598

PM7_Ionization_Energy_ev 9.397

PM7_Energy_Gap_ev 7.799

PM7_Global_Hardness_ev 3.8995

PM7_Global_Softness_ev 0.25644313373509425

PM7_Chemical_Potential_ev -5.4975

PM7_Electronigativity_ev 5.4975

PM7_Back_Donation_Energy_ev -0.974875

PM7_Electrophilicity_ev 3.875177106039236

OPENEYE_Name 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline

SMILES c1ccc2cnc(cc2c1)c3nc(cn3c4ccc(cc4)S(=O)(=O)C)C(F)(F)F

Canonical_SMILES FC(c1cn(c(n1)c1ncc2c(c1)cccc2)c1ccc(cc1)S(=O)(=O)C)(F)F

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

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

AuxInfo 1/0/N:19,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,20,26,27,28,21,22,23,24,25,29/E:(6,7)(8,9)(21,22,23)(27,28)/CRV:29.6/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;;d3s9;d4s10s12;s5d6;s7d8;d9;d11;s16;;s17;d10s16;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;4.9029,2.2722,0;6.5969,1.8972,0;5.1202,3.2537,0;6.8142,2.8786,0;2.6039,-.5053,0;2.6125,1.5125,0;5.9255,-.8599,0;1.7371,0,0;1.7414,1.0089,0;5.6423,1.599,0;6.0769,3.5618,0;3.4805,-.0073,0;5.4218,-1.7238,0;4.3437,-.5122,0;6.5093,5.5145,0;5.8234,-2.6396,0;3.4848,1.0014,0;4.4438,-1.5088,0;5.264,-.1096,0;5.3168,4.7544,0;7.2695,4.322,0;4.9076,-3.0412,0;6.7392,-2.238,0;6.225,-3.5554,0;6.2931,4.5382,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;4.4263,2.1211,0;6.9651,1.5589,0;4.7505,3.5903,0;7.2914,3.0277,0;2.6011,-1.0053,0;2.614,2.0125,0;6.4232,-.8113,0;6.0211,5.6226,0;6.9975,5.4064,0;6.6174,6.0027,0;

Duplicates CHEMBL108978_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108978_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108978_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108978_p0.sdf

Formula	C₂₀H₁₄F₃N₃O₂S
MW	417.41
InChIKey	PFHQSXBMDDAXOJ-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	-113.90917
PM7_Total_Energy_ev	-5367.41575
PM7_Electronic_Energy_ev	-38749.89713
PM7_Dipole_Debye	7.34969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.397
PM7_LUMO_Energy_ev	-1.598
PM7_COSMO_Area_square_ang	390.34
PM7_COSMO_Volue_cubic_ang	441.98
PM7_Electron_Affinity_ev	1.598
PM7_Ionization_Energy_ev	9.397
PM7_Energy_Gap_ev	7.799
PM7_Global_Hardness_ev	3.8995
PM7_Global_Softness_ev	0.25644313373509425
PM7_Chemical_Potential_ev	-5.4975
PM7_Electronigativity_ev	5.4975
PM7_Back_Donation_Energy_ev	-0.974875
PM7_Electrophilicity_ev	3.875177106039236
OPENEYE_Name	3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline
SMILES	c1ccc2cnc(cc2c1)c3nc(cn3c4ccc(cc4)S(=O)(=O)C)C(F)(F)F
Canonical_SMILES	FC(c1cn(c(n1)c1ncc2c(c1)cccc2)c1ccc(cc1)S(=O)(=O)C)(F)F
InChI	1/C20H14F3N3O2S/c1-29(27,28)16-8-6-15(7-9-16)26-12-18(20(21,22)23)25-19(26)17-10-13-4-2-3-5-14(13)11-24-17/h2-12H,1H3
InChI_3D	1S/C20H14F3N3O2S/c1-29(27,28)16-8-6-15(7-9-16)26-12-18(20(21,22)23)25-19(26)17-10-13-4-2-3-5-14(13)11-24-17/h2-12H,1H3
AuxInfo	1/0/N:19,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,20,26,27,28,21,22,23,24,25,29/E:(6,7)(8,9)(21,22,23)(27,28)/CRV:29.6/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;;d3s9;d4s10s12;s5d6;s7d8;d9;d11;s16;;s17;d10s16;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;4.9029,2.2722,0;6.5969,1.8972,0;5.1202,3.2537,0;6.8142,2.8786,0;2.6039,-.5053,0;2.6125,1.5125,0;5.9255,-.8599,0;1.7371,0,0;1.7414,1.0089,0;5.6423,1.599,0;6.0769,3.5618,0;3.4805,-.0073,0;5.4218,-1.7238,0;4.3437,-.5122,0;6.5093,5.5145,0;5.8234,-2.6396,0;3.4848,1.0014,0;4.4438,-1.5088,0;5.264,-.1096,0;5.3168,4.7544,0;7.2695,4.322,0;4.9076,-3.0412,0;6.7392,-2.238,0;6.225,-3.5554,0;6.2931,4.5382,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;4.4263,2.1211,0;6.9651,1.5589,0;4.7505,3.5903,0;7.2914,3.0277,0;2.6011,-1.0053,0;2.614,2.0125,0;6.4232,-.8113,0;6.0211,5.6226,0;6.9975,5.4064,0;6.6174,6.0027,0;
Duplicates	CHEMBL108978_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108978_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108978_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108978_p0.sdf