CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108452_p7 (9044)

Formula C₁₅H₁₂F₃N₄O₂S

MW 369.35

InChIKey LWPSCKOHFHYVBN-UIAUDGKDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 4.5958

PSA 102.15

MR 83.7541

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.06688

PM7_Total_Energy_ev -4905.83489

PM7_Electronic_Energy_ev -32621.9503

PM7_Dipole_Debye 7.0055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.41

PM7_LUMO_Energy_ev -5.245

PM7_COSMO_Area_square_ang 338.61

PM7_COSMO_Volue_cubic_ang 380.72

PM7_Electron_Affinity_ev 5.245

PM7_Ionization_Energy_ev 13.41

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -9.3275

PM7_Electronigativity_ev 9.3275

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 10.65551209430496

OPENEYE_Name 4-[2-(3-pyridyl)-4-(trifluoromethyl)imidazol-3-ium-1-yl]benzenesulfonamide

SMILES c1cc(cnc1)c2[nH+]c(cn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F

Canonical_SMILES FC(c1cn(c([nH]1)c1cccnc1)c1ccc(cc1)S(=O)(=O)N)(F)F

InChI 1/C15H11F3N4O2S/c16-15(17,18)13-9-22(14(21-13)10-2-1-7-20-8-10)11-3-5-12(6-4-11)25(19,23)24/h1-9H,(H2,19,23,24)/p+1/fC15H12F3N4O2S/h21H,19H2/q+1

InChI_3D 1S/C15H12F3N4O2S/c16-15(17,18)13-9-22(14(21-13)10-2-1-7-20-8-10)11-3-5-12(6-4-11)25(19,23)24/h1-9,21H,(H2,19,23,24)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,22,23,24,19,16,17,18,20,21,25/E:(3,4)(5,6)(16,17,18)(23,24)/F:m/E:m/CRV:25.6/rA:37nCCCCCCCCCCCCCCCNN+NNOOFFFSHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s2d8;s3d4;s5d6;d9;s10;s13;d7s8;s13d14;s9s11s14;;;;s15;s15;s15;s12s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s17;/rC:-.8675,.4975,0;;.7921,-1.7305,0;1.9509,-3.0217,0;.044,-2.4019,0;1.2028,-3.6931,0;-.8675,1.5027,0;.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;2.3818,-.3797,0;4.9599,-.6194,0;0,2.0104,0;3.3004,.0266,0;2.486,-1.3759,0;-1.2429,-4.7224,0;-1.1666,-3.3103,0;.1692,-4.7987,0;5.0613,-1.6143,0;4.8585,.3754,0;5.9547,-.5181,0;-.4987,-4.0545,0;-1.3001,.2469,0;0,-.5,0;.6896,-1.2411,0;2.4264,-3.1763,0;-.4308,-2.2452,0;1.3074,-4.182,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6676,-2.0439,0;-1.7182,-4.5671,0;-1.1398,-5.2117,0;3.4064,.5153,0;

Duplicates CHEMBL108452_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108452_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108452_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108452_p7.sdf

Formula	C₁₅H₁₂F₃N₄O₂S
MW	369.35
InChIKey	LWPSCKOHFHYVBN-UIAUDGKDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	4.5958
PSA	102.15
MR	83.7541
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.06688
PM7_Total_Energy_ev	-4905.83489
PM7_Electronic_Energy_ev	-32621.9503
PM7_Dipole_Debye	7.0055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.41
PM7_LUMO_Energy_ev	-5.245
PM7_COSMO_Area_square_ang	338.61
PM7_COSMO_Volue_cubic_ang	380.72
PM7_Electron_Affinity_ev	5.245
PM7_Ionization_Energy_ev	13.41
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-9.3275
PM7_Electronigativity_ev	9.3275
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	10.65551209430496
OPENEYE_Name	4-[2-(3-pyridyl)-4-(trifluoromethyl)imidazol-3-ium-1-yl]benzenesulfonamide
SMILES	c1cc(cnc1)c2[nH+]c(cn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F
Canonical_SMILES	FC(c1cn(c([nH]1)c1cccnc1)c1ccc(cc1)S(=O)(=O)N)(F)F
InChI	1/C15H11F3N4O2S/c16-15(17,18)13-9-22(14(21-13)10-2-1-7-20-8-10)11-3-5-12(6-4-11)25(19,23)24/h1-9H,(H2,19,23,24)/p+1/fC15H12F3N4O2S/h21H,19H2/q+1
InChI_3D	1S/C15H12F3N4O2S/c16-15(17,18)13-9-22(14(21-13)10-2-1-7-20-8-10)11-3-5-12(6-4-11)25(19,23)24/h1-9,21H,(H2,19,23,24)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,22,23,24,19,16,17,18,20,21,25/E:(3,4)(5,6)(16,17,18)(23,24)/F:m/E:m/CRV:25.6/rA:37nCCCCCCCCCCCCCCCNN+NNOOFFFSHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s2d8;s3d4;s5d6;d9;s10;s13;d7s8;s13d14;s9s11s14;;;;s15;s15;s15;s12s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s17;/rC:-.8675,.4975,0;;.7921,-1.7305,0;1.9509,-3.0217,0;.044,-2.4019,0;1.2028,-3.6931,0;-.8675,1.5027,0;.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;2.3818,-.3797,0;4.9599,-.6194,0;0,2.0104,0;3.3004,.0266,0;2.486,-1.3759,0;-1.2429,-4.7224,0;-1.1666,-3.3103,0;.1692,-4.7987,0;5.0613,-1.6143,0;4.8585,.3754,0;5.9547,-.5181,0;-.4987,-4.0545,0;-1.3001,.2469,0;0,-.5,0;.6896,-1.2411,0;2.4264,-3.1763,0;-.4308,-2.2452,0;1.3074,-4.182,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6676,-2.0439,0;-1.7182,-4.5671,0;-1.1398,-5.2117,0;3.4064,.5153,0;
Duplicates	CHEMBL108452_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108452_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108452_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108452_p7.sdf