CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101196_m2 (1275)

Formula C₂₂H₂₃N₂O₄S

MW 411.49

InChIKey NUCZENDOFFEBPP-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 4.4298

PSA 98.72

MR 111.781

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.5633

PM7_Total_Energy_ev -4736.23189

PM7_Electronic_Energy_ev -37031.87777

PM7_Dipole_Debye 17.11753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.289

PM7_LUMO_Energy_ev -4.941

PM7_COSMO_Area_square_ang 430.72

PM7_COSMO_Volue_cubic_ang 483.33

PM7_Electron_Affinity_ev 4.941

PM7_Ionization_Energy_ev 12.289

PM7_Energy_Gap_ev 7.348

PM7_Global_Hardness_ev 3.674

PM7_Global_Softness_ev 0.2721829069134458

PM7_Chemical_Potential_ev -8.615

PM7_Electronigativity_ev 8.615

PM7_Back_Donation_Energy_ev -0.9185

PM7_Electrophilicity_ev 10.100466113228089

OPENEYE_Name (4-sulfamoylphenyl)methyl 2-(2,6-dimethyl-4-phenyl-pyridin-1-ium-1-yl)acetate

SMILES c1ccc(cc1)c2cc([n+](c(c2)C)CC(=O)OCc3ccc(cc3)S(=O)(=O)N)C

Canonical_SMILES O=C(C[n+]1c(C)cc(cc1C)c1ccccc1)OCc1ccc(cc1)S(=O)(=O)N

InChI 1/C22H23N2O4S/c1-16-12-20(19-6-4-3-5-7-19)13-17(2)24(16)14-22(25)28-15-18-8-10-21(11-9-18)29(23,26)27/h3-13H,14-15H2,1-2H3,(H2,23,26,27)/q+1/f/h23H2

InChI_3D 1S/C22H23N2O4S/c1-16-12-20(19-6-4-3-5-7-19)13-17(2)24(16)14-22(25)28-15-18-8-10-21(11-9-18)29(23,26)27/h3-13H,14-15H2,1-2H3,(H2,23,26,27)/q+1

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,9,10,11,22,21,16,17,14,12,13,15,18,24,23,25,26,27,28,29/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(26,27)/F:m/E:m/CRV:24+1,29.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;d10s11s12;s6d7;s8d9;s10;d11;;s16;s17;s14;s18;d16s17s22;;d18;;;s18s21;s15s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s24;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-1.7335,7.0079,0;.0015,7.0079,0;-1.7335,8.0131,0;.0015,8.0131,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;-.866,6.5104,0;-.866,8.5208,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;-.866,5.5104,0;0,3.0104,0;0,2.0104,0;-.866,10.5208,0;.866,4.5104,0;-1.866,9.5208,0;.134,9.5208,0;-.866,4.5104,0;-.866,9.5208,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-2.1662,6.7573,0;.4341,6.7573,0;-2.1673,8.2618,0;.4352,8.2618,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.366,5.5104,0;-1.366,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-1.299,10.7708,0;-.433,10.7708,0;

Duplicates CHEMBL101196_m2;CHEMBL1179816

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101196_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101196_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101196_m2.sdf

Formula	C₂₂H₂₃N₂O₄S
MW	411.49
InChIKey	NUCZENDOFFEBPP-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	4.4298
PSA	98.72
MR	111.781
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.5633
PM7_Total_Energy_ev	-4736.23189
PM7_Electronic_Energy_ev	-37031.87777
PM7_Dipole_Debye	17.11753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.289
PM7_LUMO_Energy_ev	-4.941
PM7_COSMO_Area_square_ang	430.72
PM7_COSMO_Volue_cubic_ang	483.33
PM7_Electron_Affinity_ev	4.941
PM7_Ionization_Energy_ev	12.289
PM7_Energy_Gap_ev	7.348
PM7_Global_Hardness_ev	3.674
PM7_Global_Softness_ev	0.2721829069134458
PM7_Chemical_Potential_ev	-8.615
PM7_Electronigativity_ev	8.615
PM7_Back_Donation_Energy_ev	-0.9185
PM7_Electrophilicity_ev	10.100466113228089
OPENEYE_Name	(4-sulfamoylphenyl)methyl 2-(2,6-dimethyl-4-phenyl-pyridin-1-ium-1-yl)acetate
SMILES	c1ccc(cc1)c2cc([n+](c(c2)C)CC(=O)OCc3ccc(cc3)S(=O)(=O)N)C
Canonical_SMILES	O=C(C[n+]1c(C)cc(cc1C)c1ccccc1)OCc1ccc(cc1)S(=O)(=O)N
InChI	1/C22H23N2O4S/c1-16-12-20(19-6-4-3-5-7-19)13-17(2)24(16)14-22(25)28-15-18-8-10-21(11-9-18)29(23,26)27/h3-13H,14-15H2,1-2H3,(H2,23,26,27)/q+1/f/h23H2
InChI_3D	1S/C22H23N2O4S/c1-16-12-20(19-6-4-3-5-7-19)13-17(2)24(16)14-22(25)28-15-18-8-10-21(11-9-18)29(23,26)27/h3-13H,14-15H2,1-2H3,(H2,23,26,27)/q+1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,9,10,11,22,21,16,17,14,12,13,15,18,24,23,25,26,27,28,29/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(26,27)/F:m/E:m/CRV:24+1,29.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;d10s11s12;s6d7;s8d9;s10;d11;;s16;s17;s14;s18;d16s17s22;;d18;;;s18s21;s15s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s24;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-1.7335,7.0079,0;.0015,7.0079,0;-1.7335,8.0131,0;.0015,8.0131,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;-.866,6.5104,0;-.866,8.5208,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;-.866,5.5104,0;0,3.0104,0;0,2.0104,0;-.866,10.5208,0;.866,4.5104,0;-1.866,9.5208,0;.134,9.5208,0;-.866,4.5104,0;-.866,9.5208,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-2.1662,6.7573,0;.4341,6.7573,0;-2.1673,8.2618,0;.4352,8.2618,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.366,5.5104,0;-1.366,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-1.299,10.7708,0;-.433,10.7708,0;
Duplicates	CHEMBL101196_m2;CHEMBL1179816
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101196_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101196_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101196_m2.sdf