CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110462_p0 (11306)

Formula C₁₆H₁₅N₃O₃S

MW 329.37

InChIKey NXBBEMFJLQFDJV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 2.9109

PSA 93.46

MR 86.0168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.97485

PM7_Total_Energy_ev -3787.45905

PM7_Electronic_Energy_ev -26955.74069

PM7_Dipole_Debye 5.15772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.322

PM7_LUMO_Energy_ev -1.223

PM7_COSMO_Area_square_ang 331.36

PM7_COSMO_Volue_cubic_ang 369.17

PM7_Electron_Affinity_ev 1.223

PM7_Ionization_Energy_ev 9.322

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -5.2725

PM7_Electronigativity_ev 5.2725

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 3.4324307013211506

OPENEYE_Name [1-(4-methylsulfonylphenyl)-2-(3-pyridyl)imidazol-4-yl]methanol

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

Canonical_SMILES OCc1cn(c(n1)c1cccnc1)c1ccc(cc1)S(=O)(=O)C

InChI 1/C16H15N3O3S/c1-23(21,22)15-6-4-14(5-7-15)19-10-13(11-20)18-16(19)12-3-2-8-17-9-12/h2-10,20H,11H2,1H3

InChI_3D 1S/C16H15N3O3S/c1-23(21,22)15-6-4-14(5-7-15)19-10-13(11-20)18-16(19)12-3-2-8-17-9-12/h2-10,20H,11H2,1H3

AuxInfo 1/0/N:15,1,2,3,4,5,6,7,8,9,16,10,13,11,12,14,17,18,19,22,20,21,23/E:(4,5)(6,7)(21,22)/CRV:23.6/rA:38nCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s2d8;s3d4;s5d6;d9;s10;;s13;d7s8;s13d14;s9s11s14;;;s16;s12s15d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s22;/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;3.7142,5.299,0;3.2214,-2.125,0;0,2.0104,0;1.837,-1,0;2.6514,.4026,0;4.4793,4.1096,0;2.5248,4.5338,0;3.6268,-3.0391,0;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;4.2028,5.1929,0;3.2256,5.405,0;3.8203,5.7876,0;2.7643,-2.3277,0;3.6784,-1.9223,0;3.3323,-3.4432,0;

Duplicates CHEMBL110462_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110462_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110462_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110462_p0.sdf

Formula	C₁₆H₁₅N₃O₃S
MW	329.37
InChIKey	NXBBEMFJLQFDJV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	2.9109
PSA	93.46
MR	86.0168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.97485
PM7_Total_Energy_ev	-3787.45905
PM7_Electronic_Energy_ev	-26955.74069
PM7_Dipole_Debye	5.15772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.322
PM7_LUMO_Energy_ev	-1.223
PM7_COSMO_Area_square_ang	331.36
PM7_COSMO_Volue_cubic_ang	369.17
PM7_Electron_Affinity_ev	1.223
PM7_Ionization_Energy_ev	9.322
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-5.2725
PM7_Electronigativity_ev	5.2725
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	3.4324307013211506
OPENEYE_Name	[1-(4-methylsulfonylphenyl)-2-(3-pyridyl)imidazol-4-yl]methanol
SMILES	c1cc(cnc1)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)CO
Canonical_SMILES	OCc1cn(c(n1)c1cccnc1)c1ccc(cc1)S(=O)(=O)C
InChI	1/C16H15N3O3S/c1-23(21,22)15-6-4-14(5-7-15)19-10-13(11-20)18-16(19)12-3-2-8-17-9-12/h2-10,20H,11H2,1H3
InChI_3D	1S/C16H15N3O3S/c1-23(21,22)15-6-4-14(5-7-15)19-10-13(11-20)18-16(19)12-3-2-8-17-9-12/h2-10,20H,11H2,1H3
AuxInfo	1/0/N:15,1,2,3,4,5,6,7,8,9,16,10,13,11,12,14,17,18,19,22,20,21,23/E:(4,5)(6,7)(21,22)/CRV:23.6/rA:38nCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s2d8;s3d4;s5d6;d9;s10;;s13;d7s8;s13d14;s9s11s14;;;s16;s12s15d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s22;/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;3.7142,5.299,0;3.2214,-2.125,0;0,2.0104,0;1.837,-1,0;2.6514,.4026,0;4.4793,4.1096,0;2.5248,4.5338,0;3.6268,-3.0391,0;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;4.2028,5.1929,0;3.2256,5.405,0;3.8203,5.7876,0;2.7643,-2.3277,0;3.6784,-1.9223,0;3.3323,-3.4432,0;
Duplicates	CHEMBL110462_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110462_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110462_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110462_p0.sdf