CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110396_p7 (11240)

Formula C₁₈H₁₈N₃O₄S

MW 372.42

InChIKey MRSPIUOFEMHXAB-XFDXPIPVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 3.8095

PSA 102.43

MR 96.9382

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.28323

PM7_Total_Energy_ev -4362.57508

PM7_Electronic_Energy_ev -32924.17549

PM7_Dipole_Debye 10.22123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.373

PM7_LUMO_Energy_ev -5.01

PM7_COSMO_Area_square_ang 376.53

PM7_COSMO_Volue_cubic_ang 419.72

PM7_Electron_Affinity_ev 5.01

PM7_Ionization_Energy_ev 13.373

PM7_Energy_Gap_ev 8.363

PM7_Global_Hardness_ev 4.1815

PM7_Global_Softness_ev 0.23914863087408825

PM7_Chemical_Potential_ev -9.1915

PM7_Electronigativity_ev 9.1915

PM7_Back_Donation_Energy_ev -1.045375

PM7_Electrophilicity_ev 10.102077274901351

OPENEYE_Name ethyl 1-(4-methylsulfonylphenyl)-2-(3-pyridyl)imidazol-3-ium-4-carboxylate

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

Canonical_SMILES CCOC(=O)c1cn(c([nH]1)c1cccnc1)c1ccc(cc1)S(=O)(=O)C

InChI 1/C18H17N3O4S/c1-3-25-18(22)16-12-21(17(20-16)13-5-4-10-19-11-13)14-6-8-15(9-7-14)26(2,23)24/h4-12H,3H2,1-2H3/p+1/fC18H18N3O4S/h20H/q+1

InChI_3D 1S/C18H18N3O4S/c1-3-25-18(22)16-12-21(17(20-16)13-5-4-10-19-11-13)14-6-8-15(9-7-14)26(2,23)24/h4-12,20H,3H2,1-2H3

AuxInfo 1/1/N:16,17,18,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,19,20,21,22,23,24,25,26/E:(6,7)(8,9)(23,24)/F:m/E:m/CRV:26.6/rA:44nCCCCCCCCCCCCCCCCCCNN+NOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s2d8;s3d4;s5d6;d9;s10;s13;;;s16;d7s8;s13d14;s9s11s14;d15;;;s15s18;s12s17d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s20;/rC:-.8675,.4975,0;;.7438,-3.1467,0;-.4151,-1.8555,0;-.0044,-3.8181,0;-1.1632,-2.5269,0;-.8675,1.5027,0;.8675,1.5027,0;2.8159,-1.2109,0;.8675,.4975,0;.5346,-2.1688,0;-.9616,-3.5116,0;3.3161,-.3449,0;1.7328,-.0038,0;4.3109,-.2435,0;4.0769,-2.8789,0;-2.4501,-4.8474,0;4.4865,-1.9666,0;0,2.0104,0;2.6514,.4026,0;1.837,-1,0;4.7205,.6687,0;-1.0379,-4.9237,0;-2.3738,-3.4353,0;4.8961,-1.0544,0;-1.7059,-4.1795,0;-1.3001,.2469,0;0,-.5,0;1.2193,-3.3013,0;-.5175,-1.3661,0;.1002,-4.307,0;-1.638,-2.3702,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0187,-1.6679,0;4.533,-3.0837,0;3.6208,-2.6741,0;3.8721,-3.335,0;-2.1161,-5.2195,0;-2.7841,-4.4753,0;-2.8222,-5.1814,0;4.0304,-1.7618,0;4.9426,-2.1714,0;2.7575,.8912,0;

Duplicates CHEMBL110396_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110396_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110396_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110396_p7.sdf

Formula	C₁₈H₁₈N₃O₄S
MW	372.42
InChIKey	MRSPIUOFEMHXAB-XFDXPIPVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	3.8095
PSA	102.43
MR	96.9382
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.28323
PM7_Total_Energy_ev	-4362.57508
PM7_Electronic_Energy_ev	-32924.17549
PM7_Dipole_Debye	10.22123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.373
PM7_LUMO_Energy_ev	-5.01
PM7_COSMO_Area_square_ang	376.53
PM7_COSMO_Volue_cubic_ang	419.72
PM7_Electron_Affinity_ev	5.01
PM7_Ionization_Energy_ev	13.373
PM7_Energy_Gap_ev	8.363
PM7_Global_Hardness_ev	4.1815
PM7_Global_Softness_ev	0.23914863087408825
PM7_Chemical_Potential_ev	-9.1915
PM7_Electronigativity_ev	9.1915
PM7_Back_Donation_Energy_ev	-1.045375
PM7_Electrophilicity_ev	10.102077274901351
OPENEYE_Name	ethyl 1-(4-methylsulfonylphenyl)-2-(3-pyridyl)imidazol-3-ium-4-carboxylate
SMILES	c1cc(cnc1)c2[nH+]c(cn2c3ccc(cc3)S(=O)(=O)C)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cn(c([nH]1)c1cccnc1)c1ccc(cc1)S(=O)(=O)C
InChI	1/C18H17N3O4S/c1-3-25-18(22)16-12-21(17(20-16)13-5-4-10-19-11-13)14-6-8-15(9-7-14)26(2,23)24/h4-12H,3H2,1-2H3/p+1/fC18H18N3O4S/h20H/q+1
InChI_3D	1S/C18H18N3O4S/c1-3-25-18(22)16-12-21(17(20-16)13-5-4-10-19-11-13)14-6-8-15(9-7-14)26(2,23)24/h4-12,20H,3H2,1-2H3
AuxInfo	1/1/N:16,17,18,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,19,20,21,22,23,24,25,26/E:(6,7)(8,9)(23,24)/F:m/E:m/CRV:26.6/rA:44nCCCCCCCCCCCCCCCCCCNN+NOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s2d8;s3d4;s5d6;d9;s10;s13;;;s16;d7s8;s13d14;s9s11s14;d15;;;s15s18;s12s17d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s20;/rC:-.8675,.4975,0;;.7438,-3.1467,0;-.4151,-1.8555,0;-.0044,-3.8181,0;-1.1632,-2.5269,0;-.8675,1.5027,0;.8675,1.5027,0;2.8159,-1.2109,0;.8675,.4975,0;.5346,-2.1688,0;-.9616,-3.5116,0;3.3161,-.3449,0;1.7328,-.0038,0;4.3109,-.2435,0;4.0769,-2.8789,0;-2.4501,-4.8474,0;4.4865,-1.9666,0;0,2.0104,0;2.6514,.4026,0;1.837,-1,0;4.7205,.6687,0;-1.0379,-4.9237,0;-2.3738,-3.4353,0;4.8961,-1.0544,0;-1.7059,-4.1795,0;-1.3001,.2469,0;0,-.5,0;1.2193,-3.3013,0;-.5175,-1.3661,0;.1002,-4.307,0;-1.638,-2.3702,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0187,-1.6679,0;4.533,-3.0837,0;3.6208,-2.6741,0;3.8721,-3.335,0;-2.1161,-5.2195,0;-2.7841,-4.4753,0;-2.8222,-5.1814,0;4.0304,-1.7618,0;4.9426,-2.1714,0;2.7575,.8912,0;
Duplicates	CHEMBL110396_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110396_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110396_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110396_p7.sdf