CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110396_p0 (11239)

Formula C₁₈H₁₇N₃O₄S

MW 371.41

InChIKey MRSPIUOFEMHXAB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 3.5953

PSA 99.53

MR 95.9755

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.80594

PM7_Total_Energy_ev -4355.6009

PM7_Electronic_Energy_ev -32421.91169

PM7_Dipole_Debye 6.03581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.824

PM7_LUMO_Energy_ev -1.457

PM7_COSMO_Area_square_ang 375.83

PM7_COSMO_Volue_cubic_ang 415.45

PM7_Electron_Affinity_ev 1.457

PM7_Ionization_Energy_ev 9.824

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -5.6405

PM7_Electronigativity_ev 5.6405

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 3.8024668638699652

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

SMILES c1cc(cnc1)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cn(c(n1)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

InChI_3D 1S/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

AuxInfo 1/0/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)/CRV:26.6/rA:43nCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;3.8168,1.682,0;2.1213,2.05,0;4.03,2.6643,0;2.3345,3.0323,0;-.8675,1.5027,0;.8675,1.5027,0;3.3161,-.3449,0;.8675,.4975,0;2.8635,1.3798,0;3.29,3.3445,0;2.8159,-1.2109,0;1.7328,-.0038,0;3.2214,-2.125,0;3.4432,-4.7614,0;3.7142,5.299,0;3.0378,-3.8473,0;0,2.0104,0;1.837,-1,0;2.6514,.4026,0;4.2157,-2.231,0;4.4793,4.1096,0;2.5248,4.5338,0;2.6324,-2.9332,0;3.5021,4.3217,0;-1.3001,.2469,0;0,-.5,0;4.1864,1.3453,0;1.6453,1.8969,0;4.5067,2.8154,0;1.9634,3.3674,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8135,-.2942,0;2.9862,-4.9641,0;3.9003,-4.5587,0;3.6459,-5.2185,0;4.2028,5.1929,0;3.2256,5.405,0;3.8203,5.7876,0;3.4949,-3.6446,0;2.5807,-4.05,0;

Duplicates CHEMBL110396_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110396_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110396_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110396_p0.sdf

Formula	C₁₈H₁₇N₃O₄S
MW	371.41
InChIKey	MRSPIUOFEMHXAB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	3.5953
PSA	99.53
MR	95.9755
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.80594
PM7_Total_Energy_ev	-4355.6009
PM7_Electronic_Energy_ev	-32421.91169
PM7_Dipole_Debye	6.03581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.824
PM7_LUMO_Energy_ev	-1.457
PM7_COSMO_Area_square_ang	375.83
PM7_COSMO_Volue_cubic_ang	415.45
PM7_Electron_Affinity_ev	1.457
PM7_Ionization_Energy_ev	9.824
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-5.6405
PM7_Electronigativity_ev	5.6405
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	3.8024668638699652
OPENEYE_Name	ethyl 1-(4-methylsulfonylphenyl)-2-(3-pyridyl)imidazole-4-carboxylate
SMILES	c1cc(cnc1)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cn(c(n1)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
InChI_3D	1S/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
AuxInfo	1/0/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)/CRV:26.6/rA:43nCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;3.8168,1.682,0;2.1213,2.05,0;4.03,2.6643,0;2.3345,3.0323,0;-.8675,1.5027,0;.8675,1.5027,0;3.3161,-.3449,0;.8675,.4975,0;2.8635,1.3798,0;3.29,3.3445,0;2.8159,-1.2109,0;1.7328,-.0038,0;3.2214,-2.125,0;3.4432,-4.7614,0;3.7142,5.299,0;3.0378,-3.8473,0;0,2.0104,0;1.837,-1,0;2.6514,.4026,0;4.2157,-2.231,0;4.4793,4.1096,0;2.5248,4.5338,0;2.6324,-2.9332,0;3.5021,4.3217,0;-1.3001,.2469,0;0,-.5,0;4.1864,1.3453,0;1.6453,1.8969,0;4.5067,2.8154,0;1.9634,3.3674,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8135,-.2942,0;2.9862,-4.9641,0;3.9003,-4.5587,0;3.6459,-5.2185,0;4.2028,5.1929,0;3.2256,5.405,0;3.8203,5.7876,0;3.4949,-3.6446,0;2.5807,-4.05,0;
Duplicates	CHEMBL110396_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110396_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110396_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110396_p0.sdf