CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102922_m2 (3031)

Formula C₂₂H₂₅N₄O₅S₂

MW 489.58

InChIKey UAIITOIHTIKNER-AKMODHBBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 4.9941

PSA 156.07

MR 126.873

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.12576

PM7_Total_Energy_ev -5608.15112

PM7_Electronic_Energy_ev -53184.71715

PM7_Dipole_Debye 22.03742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.675

PM7_LUMO_Energy_ev -4.782

PM7_COSMO_Area_square_ang 406.24

PM7_COSMO_Volue_cubic_ang 549.16

PM7_Electron_Affinity_ev 4.782

PM7_Ionization_Energy_ev 11.675

PM7_Energy_Gap_ev 6.893

PM7_Global_Hardness_ev 3.4465

PM7_Global_Softness_ev 0.2901494269548818

PM7_Chemical_Potential_ev -8.2285

PM7_Electronigativity_ev 8.2285

PM7_Back_Donation_Energy_ev -0.861625

PM7_Electrophilicity_ev 9.822749492238502

OPENEYE_Name ~{N}-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide

SMILES c1cc(cc(c1)S(=O)(=O)N)NS(=O)(=O)c2ccc(cc2)NC(=O)C[n+]3c(cc(cc3C)C)C

Canonical_SMILES O=C(C[n+]1c(C)cc(cc1C)C)Nc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)S(=O)(=O)N

InChI 1/C22H24N4O5S2/c1-15-11-16(2)26(17(3)12-15)14-22(27)24-18-7-9-20(10-8-18)33(30,31)25-19-5-4-6-21(13-19)32(23,28)29/h4-13,25H,14H2,1-3H3,(H2-,23,24,27,28,29)/p+1/fC22H25N4O5S2/h24H,23H2/q+1

InChI_3D 1S/C22H24N4O5S2/c1-15-11-16(2)26(17(3)12-15)14-22(27)24-18-7-9-20(10-8-18)33(30,31)25-19-5-4-6-21(13-19)32(23,28)29/h4-13,25H,14H2,1-3H3,(H2-,23,24,27,28,29)/p+1

AuxInfo 1/6/N:19,20,21,1,2,5,3,4,6,7,8,9,10,22,11,16,17,12,13,14,15,18,24,25,26,23,27,28,29,30,31,32,33/E:(2,3)(7,8)(9,10)(11,12)(16,17)(28,29)(30,31)/F:m/E:m/CRV:26+1,27-1,32.6,33.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;d8s9;s3d4;s2d10;s6d7;d5s10;s8;d9;;s11;s16;s17;s18;d16s17s22;;s12s18;s13;d18;;;;;s15s24d28d29;s14s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s24;s24;s25;s26;/rC:-3.2469,11.8996,0;-2.383,11.3958,0;-1.7335,6.0079,0;.0015,6.0079,0;-4.1181,11.3983,0;-1.7335,7.0131,0;.0015,7.0131,0;-.8675,.4975,0;.8675,.4975,0;-3.2528,9.8945,0;;-.866,5.5104,0;-2.3816,10.3958,0;-.866,7.5208,0;-4.1255,10.3932,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;0,2.0104,0;-5.859,9.3957,0;-.866,4.5104,0;-.866,9.5208,0;.866,4.5104,0;-5.491,10.7612,0;-4.4935,9.0277,0;-1.866,8.5208,0;.134,8.5208,0;-4.9923,9.8944,0;-.866,8.5208,0;-3.2454,12.3996,0;-1.9496,11.6452,0;-2.1662,5.7573,0;.4341,5.7573,0;-4.5501,11.6502,0;-2.1673,7.2618,0;.4352,7.2618,0;-1.3001,.2469,0;1.3001,.2469,0;-3.2521,9.3945,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-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;.5,3.0104,0;-.5,3.0104,0;-6.2917,9.6463,0;-5.8598,8.8957,0;-1.299,4.2604,0;-.433,9.7708,0;

Duplicates CHEMBL102922_m2;CHEMBL1179862

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102922_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102922_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102922_m2.sdf

Formula	C₂₂H₂₅N₄O₅S₂
MW	489.58
InChIKey	UAIITOIHTIKNER-AKMODHBBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	4.9941
PSA	156.07
MR	126.873
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.12576
PM7_Total_Energy_ev	-5608.15112
PM7_Electronic_Energy_ev	-53184.71715
PM7_Dipole_Debye	22.03742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.675
PM7_LUMO_Energy_ev	-4.782
PM7_COSMO_Area_square_ang	406.24
PM7_COSMO_Volue_cubic_ang	549.16
PM7_Electron_Affinity_ev	4.782
PM7_Ionization_Energy_ev	11.675
PM7_Energy_Gap_ev	6.893
PM7_Global_Hardness_ev	3.4465
PM7_Global_Softness_ev	0.2901494269548818
PM7_Chemical_Potential_ev	-8.2285
PM7_Electronigativity_ev	8.2285
PM7_Back_Donation_Energy_ev	-0.861625
PM7_Electrophilicity_ev	9.822749492238502
OPENEYE_Name	~{N}-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)NS(=O)(=O)c2ccc(cc2)NC(=O)C[n+]3c(cc(cc3C)C)C
Canonical_SMILES	O=C(C[n+]1c(C)cc(cc1C)C)Nc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)S(=O)(=O)N
InChI	1/C22H24N4O5S2/c1-15-11-16(2)26(17(3)12-15)14-22(27)24-18-7-9-20(10-8-18)33(30,31)25-19-5-4-6-21(13-19)32(23,28)29/h4-13,25H,14H2,1-3H3,(H2-,23,24,27,28,29)/p+1/fC22H25N4O5S2/h24H,23H2/q+1
InChI_3D	1S/C22H24N4O5S2/c1-15-11-16(2)26(17(3)12-15)14-22(27)24-18-7-9-20(10-8-18)33(30,31)25-19-5-4-6-21(13-19)32(23,28)29/h4-13,25H,14H2,1-3H3,(H2-,23,24,27,28,29)/p+1
AuxInfo	1/6/N:19,20,21,1,2,5,3,4,6,7,8,9,10,22,11,16,17,12,13,14,15,18,24,25,26,23,27,28,29,30,31,32,33/E:(2,3)(7,8)(9,10)(11,12)(16,17)(28,29)(30,31)/F:m/E:m/CRV:26+1,27-1,32.6,33.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;d8s9;s3d4;s2d10;s6d7;d5s10;s8;d9;;s11;s16;s17;s18;d16s17s22;;s12s18;s13;d18;;;;;s15s24d28d29;s14s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s24;s24;s25;s26;/rC:-3.2469,11.8996,0;-2.383,11.3958,0;-1.7335,6.0079,0;.0015,6.0079,0;-4.1181,11.3983,0;-1.7335,7.0131,0;.0015,7.0131,0;-.8675,.4975,0;.8675,.4975,0;-3.2528,9.8945,0;;-.866,5.5104,0;-2.3816,10.3958,0;-.866,7.5208,0;-4.1255,10.3932,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;0,2.0104,0;-5.859,9.3957,0;-.866,4.5104,0;-.866,9.5208,0;.866,4.5104,0;-5.491,10.7612,0;-4.4935,9.0277,0;-1.866,8.5208,0;.134,8.5208,0;-4.9923,9.8944,0;-.866,8.5208,0;-3.2454,12.3996,0;-1.9496,11.6452,0;-2.1662,5.7573,0;.4341,5.7573,0;-4.5501,11.6502,0;-2.1673,7.2618,0;.4352,7.2618,0;-1.3001,.2469,0;1.3001,.2469,0;-3.2521,9.3945,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-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;.5,3.0104,0;-.5,3.0104,0;-6.2917,9.6463,0;-5.8598,8.8957,0;-1.299,4.2604,0;-.433,9.7708,0;
Duplicates	CHEMBL102922_m2;CHEMBL1179862
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102922_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102922_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102922_m2.sdf