CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103802_m2 (3914)

Formula C₂₄H₂₇N₂O₄S

MW 439.55

InChIKey MEMVQJOHDSHDMK-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

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 4.15

logP 4.9378

PSA 98.72

MR 121.395

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.53892

PM7_Total_Energy_ev -5036.13908

PM7_Electronic_Energy_ev -42100.81976

PM7_Dipole_Debye 16.39831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.261

PM7_LUMO_Energy_ev -4.836

PM7_COSMO_Area_square_ang 460.59

PM7_COSMO_Volue_cubic_ang 523.51

PM7_Electron_Affinity_ev 4.836

PM7_Ionization_Energy_ev 12.261

PM7_Energy_Gap_ev 7.425

PM7_Global_Hardness_ev 3.7125

PM7_Global_Softness_ev 0.26936026936026936

PM7_Chemical_Potential_ev -8.5485

PM7_Electronigativity_ev 8.5485

PM7_Back_Donation_Energy_ev -0.928125

PM7_Electrophilicity_ev 9.842000303030304

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

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

Canonical_SMILES CCc1cc(cc([n+]1CC(=O)OCc1ccc(cc1)S(=O)(=O)N)CC)c1ccccc1

InChI 1/C24H27N2O4S/c1-3-21-14-20(19-8-6-5-7-9-19)15-22(4-2)26(21)16-24(27)30-17-18-10-12-23(13-11-18)31(25,28)29/h5-15H,3-4,16-17H2,1-2H3,(H2,25,28,29)/q+1/f/h25H2

InChI_3D 1S/C24H27N2O4S/c1-3-21-14-20(19-8-6-5-7-9-19)15-22(4-2)26(21)16-24(27)30-17-18-10-12-23(13-11-18)31(25,28)29/h5-15H,3-4,16-17H2,1-2H3,(H2,25,28,29)/q+1

AuxInfo 1/1/N:19,20,22,23,1,2,3,4,5,6,7,8,9,10,11,24,21,14,12,13,16,17,15,18,26,25,27,28,29,30,31/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(21,22)(28,29)/F:m/E:m/CRV:26+1,31.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;d10s11s12;s6d7;s8d9;s10;d11;;;;s14;s16s19;s17s20;s18;d16s17s24;;d18;;;s18s21;s15s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;/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;-2.6025,2.4976,0;2.6025,2.4976,0;-.866,5.5104,0;-1.735,2.0001,0;1.735,2.0001,0;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;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-.366,5.5104,0;-1.366,5.5104,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;.5,3.0104,0;-.5,3.0104,0;-1.299,10.7708,0;-.433,10.7708,0;

Duplicates CHEMBL103802_m2;CHEMBL1179899

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103802_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103802_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103802_m2.sdf

Formula	C₂₄H₂₇N₂O₄S
MW	439.55
InChIKey	MEMVQJOHDSHDMK-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
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	4.15
logP	4.9378
PSA	98.72
MR	121.395
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.53892
PM7_Total_Energy_ev	-5036.13908
PM7_Electronic_Energy_ev	-42100.81976
PM7_Dipole_Debye	16.39831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.261
PM7_LUMO_Energy_ev	-4.836
PM7_COSMO_Area_square_ang	460.59
PM7_COSMO_Volue_cubic_ang	523.51
PM7_Electron_Affinity_ev	4.836
PM7_Ionization_Energy_ev	12.261
PM7_Energy_Gap_ev	7.425
PM7_Global_Hardness_ev	3.7125
PM7_Global_Softness_ev	0.26936026936026936
PM7_Chemical_Potential_ev	-8.5485
PM7_Electronigativity_ev	8.5485
PM7_Back_Donation_Energy_ev	-0.928125
PM7_Electrophilicity_ev	9.842000303030304
OPENEYE_Name	(4-sulfamoylphenyl)methyl 2-(2,6-diethyl-4-phenyl-pyridin-1-ium-1-yl)acetate
SMILES	c1ccc(cc1)c2cc([n+](c(c2)CC)CC(=O)OCc3ccc(cc3)S(=O)(=O)N)CC
Canonical_SMILES	CCc1cc(cc([n+]1CC(=O)OCc1ccc(cc1)S(=O)(=O)N)CC)c1ccccc1
InChI	1/C24H27N2O4S/c1-3-21-14-20(19-8-6-5-7-9-19)15-22(4-2)26(21)16-24(27)30-17-18-10-12-23(13-11-18)31(25,28)29/h5-15H,3-4,16-17H2,1-2H3,(H2,25,28,29)/q+1/f/h25H2
InChI_3D	1S/C24H27N2O4S/c1-3-21-14-20(19-8-6-5-7-9-19)15-22(4-2)26(21)16-24(27)30-17-18-10-12-23(13-11-18)31(25,28)29/h5-15H,3-4,16-17H2,1-2H3,(H2,25,28,29)/q+1
AuxInfo	1/1/N:19,20,22,23,1,2,3,4,5,6,7,8,9,10,11,24,21,14,12,13,16,17,15,18,26,25,27,28,29,30,31/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(21,22)(28,29)/F:m/E:m/CRV:26+1,31.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;d10s11s12;s6d7;s8d9;s10;d11;;;;s14;s16s19;s17s20;s18;d16s17s24;;d18;;;s18s21;s15s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;/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;-2.6025,2.4976,0;2.6025,2.4976,0;-.866,5.5104,0;-1.735,2.0001,0;1.735,2.0001,0;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;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-.366,5.5104,0;-1.366,5.5104,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;.5,3.0104,0;-.5,3.0104,0;-1.299,10.7708,0;-.433,10.7708,0;
Duplicates	CHEMBL103802_m2;CHEMBL1179899
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103802_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103802_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103802_m2.sdf