CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102722_m2 (2845)

Formula C₂₅H₂₇N₆O₅S₃

MW 587.71

InChIKey FTDINSBLRMXTEW-UBSCHYQBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 2

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 2

XLogP3 0

XLogP 3.88

logP 5.7122

PSA 210.09

MR 150.424

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.93037

PM7_Total_Energy_ev -6550.88841

PM7_Electronic_Energy_ev -67429.63214

PM7_Dipole_Debye 17.62607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.261

PM7_LUMO_Energy_ev -4.532

PM7_COSMO_Area_square_ang 477.47

PM7_COSMO_Volue_cubic_ang 651.34

PM7_Electron_Affinity_ev 4.532

PM7_Ionization_Energy_ev 12.261

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -8.3965

PM7_Electronigativity_ev 8.3965

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 9.121647334713417

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

SMILES c1ccc(cc1)c2cc([n+](c(c2)CC)CC(=O)Nc3ccc(cc3)S(=O)(=O)Nc4nnc(s4)S(=O)(=O)N)CC

Canonical_SMILES CCc1cc(cc([n+]1CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(=O)(=O)N)CC)c1ccccc1

InChI 1/C25H26N6O5S3/c1-3-20-14-18(17-8-6-5-7-9-17)15-21(4-2)31(20)16-23(32)27-19-10-12-22(13-11-19)39(35,36)30-24-28-29-25(37-24)38(26,33)34/h5-15H,3-4,16H2,1-2H3,(H3-,26,27,28,30,32,33,34)/p+1/fC25H27N6O5S3/h27,30H,26H2/q+1

InChI_3D 1S/C25H26N6O5S3/c1-3-20-14-18(17-8-6-5-7-9-17)15-21(4-2)31(20)16-23(32)27-19-10-12-22(13-11-19)39(35,36)30-24-28-29-25(37-24)38(26,33)34/h5-15H,3-4,16H2,1-2H3,(H3-,26,27,28,30,32,33,34)/p+1

AuxInfo 1/6/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,11,25,12,13,14,16,17,15,20,18,19,29,30,26,27,31,28,32,35,36,33,34,37,39,38/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(20,21)(33,34)(35,36)/F:m/E:m/CRV:31+1,32-1,38.6,39.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;d10s11s12;s6d7;s8d9;s10;d11;;;;;;s16s21;s17s22;s20;d18;d19s26;d16s17s25;;s14s20;s18;d20;;;;;s18s19;s15s31d33d34;s19s29d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s29;s29;s30;s31;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;1.7335,6.0079,0;-.0015,6.0079,0;1.7335,7.0131,0;-.0015,7.0131,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;.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;-2.6025,2.4976,0;2.6025,2.4976,0;-1.735,2.0001,0;1.735,2.0001,0;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;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;2.1662,5.7573,0;-.4341,5.7573,0;2.1673,7.2618,0;-.4352,7.2618,0;-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;-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;-3.8665,10.5594,0;-3.7775,9.6979,0;1.299,4.2604,0;1.299,9.7708,0;

Duplicates CHEMBL102722_m2;CHEMBL1179853

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102722_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102722_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102722_m2.sdf

Formula	C₂₅H₂₇N₆O₅S₃
MW	587.71
InChIKey	FTDINSBLRMXTEW-UBSCHYQBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	2
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	2
XLogP3	0
XLogP	3.88
logP	5.7122
PSA	210.09
MR	150.424
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.93037
PM7_Total_Energy_ev	-6550.88841
PM7_Electronic_Energy_ev	-67429.63214
PM7_Dipole_Debye	17.62607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.261
PM7_LUMO_Energy_ev	-4.532
PM7_COSMO_Area_square_ang	477.47
PM7_COSMO_Volue_cubic_ang	651.34
PM7_Electron_Affinity_ev	4.532
PM7_Ionization_Energy_ev	12.261
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-8.3965
PM7_Electronigativity_ev	8.3965
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	9.121647334713417
OPENEYE_Name	2-(2,6-diethyl-4-phenyl-pyridin-1-ium-1-yl)-~{N}-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide
SMILES	c1ccc(cc1)c2cc([n+](c(c2)CC)CC(=O)Nc3ccc(cc3)S(=O)(=O)Nc4nnc(s4)S(=O)(=O)N)CC
Canonical_SMILES	CCc1cc(cc([n+]1CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(=O)(=O)N)CC)c1ccccc1
InChI	1/C25H26N6O5S3/c1-3-20-14-18(17-8-6-5-7-9-17)15-21(4-2)31(20)16-23(32)27-19-10-12-22(13-11-19)39(35,36)30-24-28-29-25(37-24)38(26,33)34/h5-15H,3-4,16H2,1-2H3,(H3-,26,27,28,30,32,33,34)/p+1/fC25H27N6O5S3/h27,30H,26H2/q+1
InChI_3D	1S/C25H26N6O5S3/c1-3-20-14-18(17-8-6-5-7-9-17)15-21(4-2)31(20)16-23(32)27-19-10-12-22(13-11-19)39(35,36)30-24-28-29-25(37-24)38(26,33)34/h5-15H,3-4,16H2,1-2H3,(H3-,26,27,28,30,32,33,34)/p+1
AuxInfo	1/6/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,11,25,12,13,14,16,17,15,20,18,19,29,30,26,27,31,28,32,35,36,33,34,37,39,38/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(20,21)(33,34)(35,36)/F:m/E:m/CRV:31+1,32-1,38.6,39.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;d10s11s12;s6d7;s8d9;s10;d11;;;;;;s16s21;s17s22;s20;d18;d19s26;d16s17s25;;s14s20;s18;d20;;;;;s18s19;s15s31d33d34;s19s29d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s29;s29;s30;s31;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;1.7335,6.0079,0;-.0015,6.0079,0;1.7335,7.0131,0;-.0015,7.0131,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;.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;-2.6025,2.4976,0;2.6025,2.4976,0;-1.735,2.0001,0;1.735,2.0001,0;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;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;2.1662,5.7573,0;-.4341,5.7573,0;2.1673,7.2618,0;-.4352,7.2618,0;-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;-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;-3.8665,10.5594,0;-3.7775,9.6979,0;1.299,4.2604,0;1.299,9.7708,0;
Duplicates	CHEMBL102722_m2;CHEMBL1179853
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102722_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102722_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102722_m2.sdf