CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110448_p0 (11295)

Formula C₁₆H₁₅N₃O₂S

MW 313.37

InChIKey GARJEJNVEZULKF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 3.727

PSA 73.23

MR 84.855

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.67376

PM7_Total_Energy_ev -3492.45636

PM7_Electronic_Energy_ev -24904.44744

PM7_Dipole_Debye 5.46273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.278

PM7_LUMO_Energy_ev -1.204

PM7_COSMO_Area_square_ang 320.89

PM7_COSMO_Volue_cubic_ang 357.02

PM7_Electron_Affinity_ev 1.204

PM7_Ionization_Energy_ev 9.278

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -5.241

PM7_Electronigativity_ev 5.241

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 3.4020412434976466

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

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

Canonical_SMILES Cc1cn(c(n1)c1cccnc1)c1ccc(cc1)S(=O)(=O)C

InChI 1/C16H15N3O2S/c1-12-11-19(16(18-12)13-4-3-9-17-10-13)14-5-7-15(8-6-14)22(2,20)21/h3-11H,1-2H3

InChI_3D 1S/C16H15N3O2S/c1-12-11-19(16(18-12)13-4-3-9-17-10-13)14-5-7-15(8-6-14)22(2,20)21/h3-11H,1-2H3

AuxInfo 1/0/N:15,16,1,2,3,4,5,6,7,8,9,13,10,11,12,14,17,18,19,20,21,22/E:(5,6)(7,8)(20,21)/CRV:22.6/rA:37nCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s2d8;s3d4;s5d6;d9;s10;s13;;d7s8;s13d14;s9s11s14;;;s12s16d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;/rC:-.8675,.4975,0;;1.9562,-3.0261,0;.7935,-1.7384,0;1.2101,-3.6998,0;.0474,-2.4121,0;-.8675,1.5027,0;.8675,1.5027,0;3.4654,-1.5834,0;.8675,.4975,0;1.7441,-2.0489,0;.2519,-3.3962,0;3.9678,-.7188,0;2.3818,-.3797,0;4.9624,-.6157,0;-.3767,-5.3112,0;0,2.0104,0;3.2978,.0255,0;2.4863,-1.3787,0;-1.7171,-3.8268,0;-1.7891,-5.2392,0;-1.0469,-4.569,0;-1.3001,.2469,0;0,-.5,0;2.4322,-3.1793,0;.6895,-1.2493,0;1.3162,-4.1884,0;-.4279,-2.2568,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6688,-2.0401,0;4.9109,-.1183,0;5.014,-1.113,0;5.4598,-.5641,0;-.0056,-4.9761,0;-.7478,-5.6463,0;-.0416,-5.6823,0;

Duplicates CHEMBL110448_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110448_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110448_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110448_p0.sdf

Formula	C₁₆H₁₅N₃O₂S
MW	313.37
InChIKey	GARJEJNVEZULKF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	3.727
PSA	73.23
MR	84.855
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.67376
PM7_Total_Energy_ev	-3492.45636
PM7_Electronic_Energy_ev	-24904.44744
PM7_Dipole_Debye	5.46273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.278
PM7_LUMO_Energy_ev	-1.204
PM7_COSMO_Area_square_ang	320.89
PM7_COSMO_Volue_cubic_ang	357.02
PM7_Electron_Affinity_ev	1.204
PM7_Ionization_Energy_ev	9.278
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-5.241
PM7_Electronigativity_ev	5.241
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	3.4020412434976466
OPENEYE_Name	3-[4-methyl-1-(4-methylsulfonylphenyl)imidazol-2-yl]pyridine
SMILES	c1cc(cnc1)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C
Canonical_SMILES	Cc1cn(c(n1)c1cccnc1)c1ccc(cc1)S(=O)(=O)C
InChI	1/C16H15N3O2S/c1-12-11-19(16(18-12)13-4-3-9-17-10-13)14-5-7-15(8-6-14)22(2,20)21/h3-11H,1-2H3
InChI_3D	1S/C16H15N3O2S/c1-12-11-19(16(18-12)13-4-3-9-17-10-13)14-5-7-15(8-6-14)22(2,20)21/h3-11H,1-2H3
AuxInfo	1/0/N:15,16,1,2,3,4,5,6,7,8,9,13,10,11,12,14,17,18,19,20,21,22/E:(5,6)(7,8)(20,21)/CRV:22.6/rA:37nCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s2d8;s3d4;s5d6;d9;s10;s13;;d7s8;s13d14;s9s11s14;;;s12s16d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;/rC:-.8675,.4975,0;;1.9562,-3.0261,0;.7935,-1.7384,0;1.2101,-3.6998,0;.0474,-2.4121,0;-.8675,1.5027,0;.8675,1.5027,0;3.4654,-1.5834,0;.8675,.4975,0;1.7441,-2.0489,0;.2519,-3.3962,0;3.9678,-.7188,0;2.3818,-.3797,0;4.9624,-.6157,0;-.3767,-5.3112,0;0,2.0104,0;3.2978,.0255,0;2.4863,-1.3787,0;-1.7171,-3.8268,0;-1.7891,-5.2392,0;-1.0469,-4.569,0;-1.3001,.2469,0;0,-.5,0;2.4322,-3.1793,0;.6895,-1.2493,0;1.3162,-4.1884,0;-.4279,-2.2568,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6688,-2.0401,0;4.9109,-.1183,0;5.014,-1.113,0;5.4598,-.5641,0;-.0056,-4.9761,0;-.7478,-5.6463,0;-.0416,-5.6823,0;
Duplicates	CHEMBL110448_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110448_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110448_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110448_p0.sdf