CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110448_p7 (11296)

Formula C₁₆H₁₆N₃O₂S

MW 314.38

InChIKey GARJEJNVEZULKF-DADMHNLCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 3.9412

PSA 76.13

MR 85.8177

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.0993

PM7_Total_Energy_ev -3499.68271

PM7_Electronic_Energy_ev -25278.67077

PM7_Dipole_Debye 13.54125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.309

PM7_LUMO_Energy_ev -4.825

PM7_COSMO_Area_square_ang 322.44

PM7_COSMO_Volue_cubic_ang 360.8

PM7_Electron_Affinity_ev 4.825

PM7_Ionization_Energy_ev 13.309

PM7_Energy_Gap_ev 8.484

PM7_Global_Hardness_ev 4.242

PM7_Global_Softness_ev 0.23573785950023574

PM7_Chemical_Potential_ev -9.067

PM7_Electronigativity_ev 9.067

PM7_Back_Donation_Energy_ev -1.0605

PM7_Electrophilicity_ev 9.690062352663837

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

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

Canonical_SMILES Cc1cn(c([nH]1)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/p+1/fC16H16N3O2S/h18H/q+1

InChI_3D 1S/C16H16N3O2S/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/h3-11,18H,1-2H3

AuxInfo 1/1/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)/F:m/E:m/CRV:22.6/rA:38nCCCCCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHH/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;s18;/rC:-.8675,.4975,0;;2.2706,2.7807,0;3.9672,2.4178,0;2.4808,3.7636,0;4.1774,3.4008,0;-.8675,1.5027,0;.8675,1.5027,0;3.3188,-.3428,0;.8675,.4975,0;3.0148,2.1127,0;3.4353,4.0787,0;2.8164,-1.2075,0;1.7328,-.0038,0;3.2234,-2.1209,0;3.8536,6.0344,0;0,2.0104,0;1.8373,-1.0028,0;2.6488,.4014,0;2.6666,5.2657,0;4.6223,4.8474,0;3.6445,5.0566,0;-1.3001,.2469,0;0,-.5,0;1.7951,2.6261,0;4.3379,2.0822,0;2.1087,4.0976,0;4.6536,3.5533,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8161,-.2913,0;3.6801,-1.9174,0;2.7666,-2.3244,0;3.4268,-2.5776,0;3.3647,6.139,0;4.3426,5.9299,0;3.9582,6.5234,0;1.4662,-1.3378,0;

Duplicates CHEMBL110448_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110448_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110448_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110448_p7.sdf

Formula	C₁₆H₁₆N₃O₂S
MW	314.38
InChIKey	GARJEJNVEZULKF-DADMHNLCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	3.9412
PSA	76.13
MR	85.8177
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.0993
PM7_Total_Energy_ev	-3499.68271
PM7_Electronic_Energy_ev	-25278.67077
PM7_Dipole_Debye	13.54125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.309
PM7_LUMO_Energy_ev	-4.825
PM7_COSMO_Area_square_ang	322.44
PM7_COSMO_Volue_cubic_ang	360.8
PM7_Electron_Affinity_ev	4.825
PM7_Ionization_Energy_ev	13.309
PM7_Energy_Gap_ev	8.484
PM7_Global_Hardness_ev	4.242
PM7_Global_Softness_ev	0.23573785950023574
PM7_Chemical_Potential_ev	-9.067
PM7_Electronigativity_ev	9.067
PM7_Back_Donation_Energy_ev	-1.0605
PM7_Electrophilicity_ev	9.690062352663837
OPENEYE_Name	3-[4-methyl-1-(4-methylsulfonylphenyl)imidazol-3-ium-2-yl]pyridine
SMILES	c1cc(cnc1)c2[nH+]c(cn2c3ccc(cc3)S(=O)(=O)C)C
Canonical_SMILES	Cc1cn(c([nH]1)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/p+1/fC16H16N3O2S/h18H/q+1
InChI_3D	1S/C16H16N3O2S/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/h3-11,18H,1-2H3
AuxInfo	1/1/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)/F:m/E:m/CRV:22.6/rA:38nCCCCCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHH/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;s18;/rC:-.8675,.4975,0;;2.2706,2.7807,0;3.9672,2.4178,0;2.4808,3.7636,0;4.1774,3.4008,0;-.8675,1.5027,0;.8675,1.5027,0;3.3188,-.3428,0;.8675,.4975,0;3.0148,2.1127,0;3.4353,4.0787,0;2.8164,-1.2075,0;1.7328,-.0038,0;3.2234,-2.1209,0;3.8536,6.0344,0;0,2.0104,0;1.8373,-1.0028,0;2.6488,.4014,0;2.6666,5.2657,0;4.6223,4.8474,0;3.6445,5.0566,0;-1.3001,.2469,0;0,-.5,0;1.7951,2.6261,0;4.3379,2.0822,0;2.1087,4.0976,0;4.6536,3.5533,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8161,-.2913,0;3.6801,-1.9174,0;2.7666,-2.3244,0;3.4268,-2.5776,0;3.3647,6.139,0;4.3426,5.9299,0;3.9582,6.5234,0;1.4662,-1.3378,0;
Duplicates	CHEMBL110448_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110448_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110448_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110448_p7.sdf