CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101190_m2 (1271)

Formula C₁₈H₂₁N₆O₅S₃

MW 497.58

InChIKey QAYAKBOPHPQBCX-AMNLOFQLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.6

logP 3.8456

PSA 210.09

MR 120.34

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.08977

PM7_Total_Energy_ev -5610.28574

PM7_Electronic_Energy_ev -50687.06731

PM7_Dipole_Debye 22.77563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.267

PM7_LUMO_Energy_ev -4.844

PM7_COSMO_Area_square_ang 403.17

PM7_COSMO_Volue_cubic_ang 533.89

PM7_Electron_Affinity_ev 4.844

PM7_Ionization_Energy_ev 12.267

PM7_Energy_Gap_ev 7.423

PM7_Global_Hardness_ev 3.7115

PM7_Global_Softness_ev 0.269432843863667

PM7_Chemical_Potential_ev -8.5555

PM7_Electronigativity_ev 8.5555

PM7_Back_Donation_Energy_ev -0.927875

PM7_Electrophilicity_ev 9.860781388926311

OPENEYE_Name ~{N}-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide

SMILES c1cc(ccc1NC(=O)C[n+]2c(cc(cc2C)C)C)S(=O)(=O)Nc3nnc(s3)S(=O)(=O)N

Canonical_SMILES O=C(C[n+]1c(C)cc(cc1C)C)Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(=O)(=O)N

InChI 1/C18H20N6O5S3/c1-11-8-12(2)24(13(3)9-11)10-16(25)20-14-4-6-15(7-5-14)32(28,29)23-17-21-22-18(30-17)31(19,26)27/h4-9H,10H2,1-3H3,(H3-,19,20,21,23,25,26,27)/p+1/fC18H21N6O5S3/h20,23H,19H2/q+1

InChI_3D 1S/C18H20N6O5S3/c1-11-8-12(2)24(13(3)9-11)10-16(25)20-14-4-6-15(7-5-14)32(28,29)23-17-21-22-18(30-17)31(19,26)27/h4-9H,10H2,1-3H3,(H3-,19,20,21,23,25,26,27)/p+1

AuxInfo 1/6/N:15,16,17,1,2,3,4,5,6,18,7,10,11,8,9,14,12,13,22,23,19,20,24,21,25,28,29,26,27,30,32,31/E:(2,3)(4,5)(6,7)(8,9)(12,13)(26,27)(28,29)/F:m/E:m/CRV:24+1,25-1,31.6,32.6/rA:53nCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOSSSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;;;;s7;s10;s11;s14;d12;d13s19;d10s11s18;;s8s14;s12;d14;;;;;s12s13;s9s24d26d27;s13s22d28d29;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s22;s22;s23;s24;/rC:1.7335,6.0079,0;-.0015,6.0079,0;1.7335,7.0131,0;-.0015,7.0131,0;-.8675,.4975,0;.8675,.4975,0;;.866,5.5104,0;.866,7.5208,0;-.8675,1.5027,0;.8675,1.5027,0;0,10.0208,0;-1.5839,10.3598,0;0,4.0104,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;-.1057,11.0168,0;-1.085,11.2264,0;0,2.0104,0;-3.5734,10.1543,0;.866,4.5104,0;.866,9.5208,0;-.866,4.5104,0;1.866,8.5208,0;-.134,8.5208,0;-2.6814,11.2518,0;-2.4759,9.2624,0;-.9182,9.6131,0;.866,8.5208,0;-2.5786,10.2571,0;2.1662,5.7573,0;-.4341,5.7573,0;2.1673,7.2618,0;-.4352,7.2618,0;-1.3001,.2469,0;1.3001,.2469,0;.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;-3.8665,10.5594,0;-3.7775,9.6979,0;1.299,4.2604,0;1.299,9.7708,0;

Duplicates CHEMBL101190_m2;CHEMBL1179815

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101190_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101190_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101190_m2.sdf

Formula	C₁₈H₂₁N₆O₅S₃
MW	497.58
InChIKey	QAYAKBOPHPQBCX-AMNLOFQLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.6
logP	3.8456
PSA	210.09
MR	120.34
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.08977
PM7_Total_Energy_ev	-5610.28574
PM7_Electronic_Energy_ev	-50687.06731
PM7_Dipole_Debye	22.77563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.267
PM7_LUMO_Energy_ev	-4.844
PM7_COSMO_Area_square_ang	403.17
PM7_COSMO_Volue_cubic_ang	533.89
PM7_Electron_Affinity_ev	4.844
PM7_Ionization_Energy_ev	12.267
PM7_Energy_Gap_ev	7.423
PM7_Global_Hardness_ev	3.7115
PM7_Global_Softness_ev	0.269432843863667
PM7_Chemical_Potential_ev	-8.5555
PM7_Electronigativity_ev	8.5555
PM7_Back_Donation_Energy_ev	-0.927875
PM7_Electrophilicity_ev	9.860781388926311
OPENEYE_Name	~{N}-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide
SMILES	c1cc(ccc1NC(=O)C[n+]2c(cc(cc2C)C)C)S(=O)(=O)Nc3nnc(s3)S(=O)(=O)N
Canonical_SMILES	O=C(C[n+]1c(C)cc(cc1C)C)Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(=O)(=O)N
InChI	1/C18H20N6O5S3/c1-11-8-12(2)24(13(3)9-11)10-16(25)20-14-4-6-15(7-5-14)32(28,29)23-17-21-22-18(30-17)31(19,26)27/h4-9H,10H2,1-3H3,(H3-,19,20,21,23,25,26,27)/p+1/fC18H21N6O5S3/h20,23H,19H2/q+1
InChI_3D	1S/C18H20N6O5S3/c1-11-8-12(2)24(13(3)9-11)10-16(25)20-14-4-6-15(7-5-14)32(28,29)23-17-21-22-18(30-17)31(19,26)27/h4-9H,10H2,1-3H3,(H3-,19,20,21,23,25,26,27)/p+1
AuxInfo	1/6/N:15,16,17,1,2,3,4,5,6,18,7,10,11,8,9,14,12,13,22,23,19,20,24,21,25,28,29,26,27,30,32,31/E:(2,3)(4,5)(6,7)(8,9)(12,13)(26,27)(28,29)/F:m/E:m/CRV:24+1,25-1,31.6,32.6/rA:53nCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOSSSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;;;;s7;s10;s11;s14;d12;d13s19;d10s11s18;;s8s14;s12;d14;;;;;s12s13;s9s24d26d27;s13s22d28d29;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s22;s22;s23;s24;/rC:1.7335,6.0079,0;-.0015,6.0079,0;1.7335,7.0131,0;-.0015,7.0131,0;-.8675,.4975,0;.8675,.4975,0;;.866,5.5104,0;.866,7.5208,0;-.8675,1.5027,0;.8675,1.5027,0;0,10.0208,0;-1.5839,10.3598,0;0,4.0104,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;-.1057,11.0168,0;-1.085,11.2264,0;0,2.0104,0;-3.5734,10.1543,0;.866,4.5104,0;.866,9.5208,0;-.866,4.5104,0;1.866,8.5208,0;-.134,8.5208,0;-2.6814,11.2518,0;-2.4759,9.2624,0;-.9182,9.6131,0;.866,8.5208,0;-2.5786,10.2571,0;2.1662,5.7573,0;-.4341,5.7573,0;2.1673,7.2618,0;-.4352,7.2618,0;-1.3001,.2469,0;1.3001,.2469,0;.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;-3.8665,10.5594,0;-3.7775,9.6979,0;1.299,4.2604,0;1.299,9.7708,0;
Duplicates	CHEMBL101190_m2;CHEMBL1179815
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101190_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101190_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101190_m2.sdf