CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110574_p7 (11435)

Formula C₁₇H₁₅F₃N₃O₂S

MW 382.38

InChIKey MWWZLHGYBXZQLA-DRZVVTGXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

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 3.39

logP 4.96

PSA 76.13

MR 90.8197

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.47086

PM7_Total_Energy_ev -5006.23053

PM7_Electronic_Energy_ev -35101.93985

PM7_Dipole_Debye 8.5748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.452

PM7_LUMO_Energy_ev -5.087

PM7_COSMO_Area_square_ang 356.98

PM7_COSMO_Volue_cubic_ang 411.52

PM7_Electron_Affinity_ev 5.087

PM7_Ionization_Energy_ev 13.452

PM7_Energy_Gap_ev 8.365

PM7_Global_Hardness_ev 4.1825

PM7_Global_Softness_ev 0.2390914524805738

PM7_Chemical_Potential_ev -9.2695

PM7_Electronigativity_ev 9.2695

PM7_Back_Donation_Energy_ev -1.045625

PM7_Electrophilicity_ev 10.271802779438135

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

SMILES c1cc(c(nc1)C)c2[nH+]c(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F

Canonical_SMILES Cc1ncccc1c1[nH]c(cn1c1ccc(cc1)S(=O)(=O)C)C(F)(F)F

InChI 1/C17H14F3N3O2S/c1-11-14(4-3-9-21-11)16-22-15(17(18,19)20)10-23(16)12-5-7-13(8-6-12)26(2,24)25/h3-10H,1-2H3/p+1/fC17H15F3N3O2S/h22H/q+1

InChI_3D 1S/C17H15F3N3O2S/c1-11-14(4-3-9-21-11)16-22-15(17(18,19)20)10-23(16)12-5-7-13(8-6-12)26(2,24)25/h3-10,22H,1-2H3

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,8,13,10,11,9,12,14,17,23,24,25,18,19,20,21,22,26/E:(5,6)(7,8)(18,19,20)(24,25)/F:m/E:m/CRV:26.6/rA:41nCCCCCCCCCCCCCCCCCNN+NOOFFFSHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2;s3d4;s5d6;d8;d9;s9;s13;;s12;d7s13;s12d14;s8s10s14;;;s17;s17;s17;s11s16d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s19;/rC:-.8675,.4975,0;;1.9509,-3.0217,0;.7921,-1.7305,0;1.2028,-3.6931,0;.044,-2.4019,0;-.8675,1.5027,0;3.4649,-1.5868,0;.8675,.4975,0;1.7417,-2.0438,0;.2455,-3.3866,0;3.965,-.7208,0;.8675,1.5027,0;2.3818,-.3797,0;2.3856,2.3732,0;-1.2429,-4.7224,0;4.9599,-.6194,0;0,2.0104,0;3.3004,.0266,0;2.486,-1.3759,0;.1692,-4.7987,0;-1.1666,-3.3103,0;5.0613,-1.6143,0;4.8585,.3754,0;5.9547,-.5181,0;-.4987,-4.0545,0;-1.3001,.2469,0;0,-.5,0;2.4264,-3.1763,0;.6896,-1.2411,0;1.3074,-4.182,0;-.4308,-2.2452,0;-1.3012,1.7514,0;3.6676,-2.0439,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.909,-5.0945,0;-1.5769,-4.3503,0;-1.6151,-5.0564,0;3.4064,.5153,0;

Duplicates CHEMBL110574_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110574_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110574_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110574_p7.sdf

Formula	C₁₇H₁₅F₃N₃O₂S
MW	382.38
InChIKey	MWWZLHGYBXZQLA-DRZVVTGXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
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	3.39
logP	4.96
PSA	76.13
MR	90.8197
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.47086
PM7_Total_Energy_ev	-5006.23053
PM7_Electronic_Energy_ev	-35101.93985
PM7_Dipole_Debye	8.5748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.452
PM7_LUMO_Energy_ev	-5.087
PM7_COSMO_Area_square_ang	356.98
PM7_COSMO_Volue_cubic_ang	411.52
PM7_Electron_Affinity_ev	5.087
PM7_Ionization_Energy_ev	13.452
PM7_Energy_Gap_ev	8.365
PM7_Global_Hardness_ev	4.1825
PM7_Global_Softness_ev	0.2390914524805738
PM7_Chemical_Potential_ev	-9.2695
PM7_Electronigativity_ev	9.2695
PM7_Back_Donation_Energy_ev	-1.045625
PM7_Electrophilicity_ev	10.271802779438135
OPENEYE_Name	2-methyl-3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-3-ium-2-yl]pyridine
SMILES	c1cc(c(nc1)C)c2[nH+]c(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F
Canonical_SMILES	Cc1ncccc1c1[nH]c(cn1c1ccc(cc1)S(=O)(=O)C)C(F)(F)F
InChI	1/C17H14F3N3O2S/c1-11-14(4-3-9-21-11)16-22-15(17(18,19)20)10-23(16)12-5-7-13(8-6-12)26(2,24)25/h3-10H,1-2H3/p+1/fC17H15F3N3O2S/h22H/q+1
InChI_3D	1S/C17H15F3N3O2S/c1-11-14(4-3-9-21-11)16-22-15(17(18,19)20)10-23(16)12-5-7-13(8-6-12)26(2,24)25/h3-10,22H,1-2H3
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,8,13,10,11,9,12,14,17,23,24,25,18,19,20,21,22,26/E:(5,6)(7,8)(18,19,20)(24,25)/F:m/E:m/CRV:26.6/rA:41nCCCCCCCCCCCCCCCCCNN+NOOFFFSHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2;s3d4;s5d6;d8;d9;s9;s13;;s12;d7s13;s12d14;s8s10s14;;;s17;s17;s17;s11s16d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s19;/rC:-.8675,.4975,0;;1.9509,-3.0217,0;.7921,-1.7305,0;1.2028,-3.6931,0;.044,-2.4019,0;-.8675,1.5027,0;3.4649,-1.5868,0;.8675,.4975,0;1.7417,-2.0438,0;.2455,-3.3866,0;3.965,-.7208,0;.8675,1.5027,0;2.3818,-.3797,0;2.3856,2.3732,0;-1.2429,-4.7224,0;4.9599,-.6194,0;0,2.0104,0;3.3004,.0266,0;2.486,-1.3759,0;.1692,-4.7987,0;-1.1666,-3.3103,0;5.0613,-1.6143,0;4.8585,.3754,0;5.9547,-.5181,0;-.4987,-4.0545,0;-1.3001,.2469,0;0,-.5,0;2.4264,-3.1763,0;.6896,-1.2411,0;1.3074,-4.182,0;-.4308,-2.2452,0;-1.3012,1.7514,0;3.6676,-2.0439,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.909,-5.0945,0;-1.5769,-4.3503,0;-1.6151,-5.0564,0;3.4064,.5153,0;
Duplicates	CHEMBL110574_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110574_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110574_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110574_p7.sdf