CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110462_p7 (11307)

Formula C₁₆H₁₆N₃O₃S

MW 330.38

InChIKey NXBBEMFJLQFDJV-ICXLUHOQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 3.1251

PSA 96.36

MR 86.9795

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.60948

PM7_Total_Energy_ev -3794.71922

PM7_Electronic_Energy_ev -27396.857

PM7_Dipole_Debye 12.26137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.311

PM7_LUMO_Energy_ev -4.79

PM7_COSMO_Area_square_ang 331.42

PM7_COSMO_Volue_cubic_ang 370.67

PM7_Electron_Affinity_ev 4.79

PM7_Ionization_Energy_ev 13.311

PM7_Energy_Gap_ev 8.521

PM7_Global_Hardness_ev 4.2605

PM7_Global_Softness_ev 0.23471423541837813

PM7_Chemical_Potential_ev -9.0505

PM7_Electronigativity_ev 9.0505

PM7_Back_Donation_Energy_ev -1.065125

PM7_Electrophilicity_ev 9.612903444431405

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

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

Canonical_SMILES OCc1cn(c([nH]1)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/p+1/fC16H16N3O3S/h18H/q+1

InChI_3D 1S/C16H16N3O3S/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/h2-10,18,20H,11H2,1H3

AuxInfo 1/1/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)/F:m/E:m/CRV:23.6/rA:39nCCCCCCCCCCCCCCCCNN+NOOOSHHHHHHHHHHHHHHHH/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;s18;/rC:-.8675,.4975,0;;1.9509,-3.0217,0;.7921,-1.7305,0;1.2028,-3.6931,0;.044,-2.4019,0;-.8675,1.5027,0;.8675,1.5027,0;3.4649,-1.5868,0;.8675,.4975,0;1.7417,-2.0438,0;.2455,-3.3866,0;3.965,-.7208,0;2.3818,-.3797,0;-1.2429,-4.7224,0;4.9599,-.6194,0;0,2.0104,0;3.3004,.0266,0;2.486,-1.3759,0;.1692,-4.7987,0;-1.1666,-3.3103,0;5.9547,-.5181,0;-.4987,-4.0545,0;-1.3001,.2469,0;0,-.5,0;2.4264,-3.1763,0;.6896,-1.2411,0;1.3074,-4.182,0;-.4308,-2.2452,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6676,-2.0439,0;-.909,-5.0945,0;-1.5769,-4.3503,0;-1.6151,-5.0564,0;5.0106,-1.1169,0;4.9092,-.122,0;6.2473,-.9235,0;3.4064,.5153,0;

Duplicates CHEMBL110462_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110462_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110462_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110462_p7.sdf

Formula	C₁₆H₁₆N₃O₃S
MW	330.38
InChIKey	NXBBEMFJLQFDJV-ICXLUHOQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	3.1251
PSA	96.36
MR	86.9795
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.60948
PM7_Total_Energy_ev	-3794.71922
PM7_Electronic_Energy_ev	-27396.857
PM7_Dipole_Debye	12.26137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.311
PM7_LUMO_Energy_ev	-4.79
PM7_COSMO_Area_square_ang	331.42
PM7_COSMO_Volue_cubic_ang	370.67
PM7_Electron_Affinity_ev	4.79
PM7_Ionization_Energy_ev	13.311
PM7_Energy_Gap_ev	8.521
PM7_Global_Hardness_ev	4.2605
PM7_Global_Softness_ev	0.23471423541837813
PM7_Chemical_Potential_ev	-9.0505
PM7_Electronigativity_ev	9.0505
PM7_Back_Donation_Energy_ev	-1.065125
PM7_Electrophilicity_ev	9.612903444431405
OPENEYE_Name	[1-(4-methylsulfonylphenyl)-2-(3-pyridyl)imidazol-3-ium-4-yl]methanol
SMILES	c1cc(cnc1)c2[nH+]c(cn2c3ccc(cc3)S(=O)(=O)C)CO
Canonical_SMILES	OCc1cn(c([nH]1)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/p+1/fC16H16N3O3S/h18H/q+1
InChI_3D	1S/C16H16N3O3S/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/h2-10,18,20H,11H2,1H3
AuxInfo	1/1/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)/F:m/E:m/CRV:23.6/rA:39nCCCCCCCCCCCCCCCCNN+NOOOSHHHHHHHHHHHHHHHH/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;s18;/rC:-.8675,.4975,0;;1.9509,-3.0217,0;.7921,-1.7305,0;1.2028,-3.6931,0;.044,-2.4019,0;-.8675,1.5027,0;.8675,1.5027,0;3.4649,-1.5868,0;.8675,.4975,0;1.7417,-2.0438,0;.2455,-3.3866,0;3.965,-.7208,0;2.3818,-.3797,0;-1.2429,-4.7224,0;4.9599,-.6194,0;0,2.0104,0;3.3004,.0266,0;2.486,-1.3759,0;.1692,-4.7987,0;-1.1666,-3.3103,0;5.9547,-.5181,0;-.4987,-4.0545,0;-1.3001,.2469,0;0,-.5,0;2.4264,-3.1763,0;.6896,-1.2411,0;1.3074,-4.182,0;-.4308,-2.2452,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6676,-2.0439,0;-.909,-5.0945,0;-1.5769,-4.3503,0;-1.6151,-5.0564,0;5.0106,-1.1169,0;4.9092,-.122,0;6.2473,-.9235,0;3.4064,.5153,0;
Duplicates	CHEMBL110462_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110462_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110462_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110462_p7.sdf