CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108978_p7 (9613)

Formula C₂₀H₁₅F₃N₃O₂S

MW 418.42

InChIKey PFHQSXBMDDAXOJ-ZHWPCCEVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 5.8048

PSA 76.13

MR 103.36

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.98246

PM7_Total_Energy_ev -5374.22891

PM7_Electronic_Energy_ev -39221.18655

PM7_Dipole_Debye 9.91791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.486

PM7_LUMO_Energy_ev -5.071

PM7_COSMO_Area_square_ang 391.3

PM7_COSMO_Volue_cubic_ang 447.11

PM7_Electron_Affinity_ev 5.071

PM7_Ionization_Energy_ev 12.486

PM7_Energy_Gap_ev 7.415

PM7_Global_Hardness_ev 3.7075

PM7_Global_Softness_ev 0.26972353337828725

PM7_Chemical_Potential_ev -8.7785

PM7_Electronigativity_ev 8.7785

PM7_Back_Donation_Energy_ev -0.926875

PM7_Electrophilicity_ev 10.392725859743763

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

SMILES c1ccc2cnc(cc2c1)c3[nH+]c(cn3c4ccc(cc4)S(=O)(=O)C)C(F)(F)F

Canonical_SMILES FC(c1cn(c([nH]1)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/p+1/fC20H15F3N3O2S/h25H/q+1

InChI_3D 1S/C20H15F3N3O2S/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/h2-12,25H,1H3

AuxInfo 1/1/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)/F:m/E:m/CRV:29.6/rA:44nCCCCCCCCCCCCCCCCCCCCNN+NOOFFFSHHHHHHHHHHHHHHH/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;s22;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;5.3806,1.1586,0;7.0757,.7887,0;5.5949,2.1407,0;7.29,1.7708,0;2.6039,-.5053,0;2.6125,1.5125,0;6.5757,-1.2365,0;1.7371,0,0;1.7414,1.0089,0;6.122,.4876,0;6.5507,2.4518,0;3.4805,-.0073,0;6.0697,-2.099,0;4.9911,-.8908,0;5.9468,4.3747,0;6.4728,-3.0141,0;3.4848,1.0014,0;5.0915,-1.8902,0;5.9088,-.4894,0;7.137,5.1385,0;7.9008,3.9483,0;7.388,-2.611,0;5.5577,-3.4173,0;6.876,-3.9293,0;6.9238,4.1615,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;4.9044,1.006,0;7.4449,.4516,0;5.2241,2.4762,0;7.7668,1.9213,0;2.6011,-1.0053,0;2.614,2.0125,0;7.0732,-1.187,0;5.8402,3.8862,0;6.0534,4.8632,0;5.4583,4.4813,0;4.719,-2.2238,0;

Duplicates CHEMBL108978_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108978_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108978_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108978_p7.sdf

Formula	C₂₀H₁₅F₃N₃O₂S
MW	418.42
InChIKey	PFHQSXBMDDAXOJ-ZHWPCCEVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	5.8048
PSA	76.13
MR	103.36
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.98246
PM7_Total_Energy_ev	-5374.22891
PM7_Electronic_Energy_ev	-39221.18655
PM7_Dipole_Debye	9.91791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.486
PM7_LUMO_Energy_ev	-5.071
PM7_COSMO_Area_square_ang	391.3
PM7_COSMO_Volue_cubic_ang	447.11
PM7_Electron_Affinity_ev	5.071
PM7_Ionization_Energy_ev	12.486
PM7_Energy_Gap_ev	7.415
PM7_Global_Hardness_ev	3.7075
PM7_Global_Softness_ev	0.26972353337828725
PM7_Chemical_Potential_ev	-8.7785
PM7_Electronigativity_ev	8.7785
PM7_Back_Donation_Energy_ev	-0.926875
PM7_Electrophilicity_ev	10.392725859743763
OPENEYE_Name	3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-3-ium-2-yl]isoquinoline
SMILES	c1ccc2cnc(cc2c1)c3[nH+]c(cn3c4ccc(cc4)S(=O)(=O)C)C(F)(F)F
Canonical_SMILES	FC(c1cn(c([nH]1)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/p+1/fC20H15F3N3O2S/h25H/q+1
InChI_3D	1S/C20H15F3N3O2S/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/h2-12,25H,1H3
AuxInfo	1/1/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)/F:m/E:m/CRV:29.6/rA:44nCCCCCCCCCCCCCCCCCCCCNN+NOOFFFSHHHHHHHHHHHHHHH/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;s22;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;5.3806,1.1586,0;7.0757,.7887,0;5.5949,2.1407,0;7.29,1.7708,0;2.6039,-.5053,0;2.6125,1.5125,0;6.5757,-1.2365,0;1.7371,0,0;1.7414,1.0089,0;6.122,.4876,0;6.5507,2.4518,0;3.4805,-.0073,0;6.0697,-2.099,0;4.9911,-.8908,0;5.9468,4.3747,0;6.4728,-3.0141,0;3.4848,1.0014,0;5.0915,-1.8902,0;5.9088,-.4894,0;7.137,5.1385,0;7.9008,3.9483,0;7.388,-2.611,0;5.5577,-3.4173,0;6.876,-3.9293,0;6.9238,4.1615,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;4.9044,1.006,0;7.4449,.4516,0;5.2241,2.4762,0;7.7668,1.9213,0;2.6011,-1.0053,0;2.614,2.0125,0;7.0732,-1.187,0;5.8402,3.8862,0;6.0534,4.8632,0;5.4583,4.4813,0;4.719,-2.2238,0;
Duplicates	CHEMBL108978_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108978_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108978_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108978_p7.sdf