CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103015_m2 (3123)

Formula C₂₂H₂₇N₆O₄S₂

MW 503.61

InChIKey BAOYJOYLDRTITD-VUMOPXADNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.84

logP 3.6548

PSA 184.64

MR 130.733

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.51795

PM7_Total_Energy_ev -5711.45783

PM7_Electronic_Energy_ev -52315.54584

PM7_Dipole_Debye 11.61516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.294

PM7_LUMO_Energy_ev -4.477

PM7_COSMO_Area_square_ang 480.59

PM7_COSMO_Volue_cubic_ang 579.23

PM7_Electron_Affinity_ev 4.477

PM7_Ionization_Energy_ev 12.294

PM7_Energy_Gap_ev 7.817

PM7_Global_Hardness_ev 3.9085

PM7_Global_Softness_ev 0.2558526288857618

PM7_Chemical_Potential_ev -8.3855

PM7_Electronigativity_ev 8.3855

PM7_Back_Donation_Energy_ev -0.977125

PM7_Electrophilicity_ev 8.995344793399003

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

SMILES c1ccc(cc1)c2cc([n+](c(c2)CC)CC(=O)NCCC(=O)Nc3nnc(s3)S(=O)(=O)N)CC

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

InChI 1/C22H26N6O4S2/c1-3-17-12-16(15-8-6-5-7-9-15)13-18(4-2)28(17)14-20(30)24-11-10-19(29)25-21-26-27-22(33-21)34(23,31)32/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H3-,23,24,25,26,29,30,31,32)/p+1/fC22H27N6O4S2/h24-25H,23H2/q+1

InChI_3D 1S/C22H26N6O4S2/c1-3-17-12-16(15-8-6-5-7-9-15)13-18(4-2)28(17)14-20(30)24-11-10-19(29)25-21-26-27-22(33-21)34(23,31)32/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H3-,23,24,25,26,29,30,31,32)/p+1

AuxInfo 1/6/N:16,17,18,19,1,2,3,4,5,20,22,6,7,21,8,9,10,11,14,15,12,13,26,28,27,23,24,25,29,30,31,32,33,34/E:(1,2)(3,4)(6,7)(8,9)(12,13)(17,18)(31,32)/F:m/E:m/CRV:28+1,29-1,34.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7s8;s6;d7;;;;;;;s10s16;s11s17;s14;s15;s20;d12;d13s23;d10s11s21;;s12s14;s15s22;d14;d15;;;s12s13;s13s26d31d32;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s26;s27;s28;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7321,9.0104,0;-2.2304,10.5516,0;-.866,7.5104,0;0,4.0104,0;-2.6025,2.4976,0;2.6025,2.4976,0;-1.735,2.0001,0;1.735,2.0001,0;-.866,6.5104,0;0,3.0104,0;-.866,5.5104,0;-.9224,9.5999,0;-1.2305,10.5528,0;0,2.0104,0;-3.4031,12.1718,0;-1.7321,8.0104,0;-.866,4.5104,0;0,8.0104,0;.866,4.5104,0;-2.0067,11.948,0;-3.6268,10.7754,0;-2.5442,9.6017,0;-2.8168,11.3617,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-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;-.366,6.5104,0;-1.366,6.5104,0;.5,3.0104,0;-.5,3.0104,0;-.366,5.5104,0;-1.366,5.5104,0;-3.1989,12.6282,0;-3.9004,12.1204,0;-2.1651,7.7604,0;-1.299,4.2604,0;

Duplicates CHEMBL103015_m2;CHEMBL1179865

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103015_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103015_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103015_m2.sdf

Formula	C₂₂H₂₇N₆O₄S₂
MW	503.61
InChIKey	BAOYJOYLDRTITD-VUMOPXADNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.84
logP	3.6548
PSA	184.64
MR	130.733
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.51795
PM7_Total_Energy_ev	-5711.45783
PM7_Electronic_Energy_ev	-52315.54584
PM7_Dipole_Debye	11.61516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.294
PM7_LUMO_Energy_ev	-4.477
PM7_COSMO_Area_square_ang	480.59
PM7_COSMO_Volue_cubic_ang	579.23
PM7_Electron_Affinity_ev	4.477
PM7_Ionization_Energy_ev	12.294
PM7_Energy_Gap_ev	7.817
PM7_Global_Hardness_ev	3.9085
PM7_Global_Softness_ev	0.2558526288857618
PM7_Chemical_Potential_ev	-8.3855
PM7_Electronigativity_ev	8.3855
PM7_Back_Donation_Energy_ev	-0.977125
PM7_Electrophilicity_ev	8.995344793399003
OPENEYE_Name	3-[[2-(2,6-diethyl-4-phenyl-pyridin-1-ium-1-yl)acetyl]amino]-~{N}-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
SMILES	c1ccc(cc1)c2cc([n+](c(c2)CC)CC(=O)NCCC(=O)Nc3nnc(s3)S(=O)(=O)N)CC
Canonical_SMILES	CCc1cc(cc([n+]1CC(=O)NCCC(=O)Nc1nnc(s1)S(=O)(=O)N)CC)c1ccccc1
InChI	1/C22H26N6O4S2/c1-3-17-12-16(15-8-6-5-7-9-15)13-18(4-2)28(17)14-20(30)24-11-10-19(29)25-21-26-27-22(33-21)34(23,31)32/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H3-,23,24,25,26,29,30,31,32)/p+1/fC22H27N6O4S2/h24-25H,23H2/q+1
InChI_3D	1S/C22H26N6O4S2/c1-3-17-12-16(15-8-6-5-7-9-15)13-18(4-2)28(17)14-20(30)24-11-10-19(29)25-21-26-27-22(33-21)34(23,31)32/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H3-,23,24,25,26,29,30,31,32)/p+1
AuxInfo	1/6/N:16,17,18,19,1,2,3,4,5,20,22,6,7,21,8,9,10,11,14,15,12,13,26,28,27,23,24,25,29,30,31,32,33,34/E:(1,2)(3,4)(6,7)(8,9)(12,13)(17,18)(31,32)/F:m/E:m/CRV:28+1,29-1,34.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7s8;s6;d7;;;;;;;s10s16;s11s17;s14;s15;s20;d12;d13s23;d10s11s21;;s12s14;s15s22;d14;d15;;;s12s13;s13s26d31d32;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s26;s27;s28;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7321,9.0104,0;-2.2304,10.5516,0;-.866,7.5104,0;0,4.0104,0;-2.6025,2.4976,0;2.6025,2.4976,0;-1.735,2.0001,0;1.735,2.0001,0;-.866,6.5104,0;0,3.0104,0;-.866,5.5104,0;-.9224,9.5999,0;-1.2305,10.5528,0;0,2.0104,0;-3.4031,12.1718,0;-1.7321,8.0104,0;-.866,4.5104,0;0,8.0104,0;.866,4.5104,0;-2.0067,11.948,0;-3.6268,10.7754,0;-2.5442,9.6017,0;-2.8168,11.3617,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-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;-.366,6.5104,0;-1.366,6.5104,0;.5,3.0104,0;-.5,3.0104,0;-.366,5.5104,0;-1.366,5.5104,0;-3.1989,12.6282,0;-3.9004,12.1204,0;-2.1651,7.7604,0;-1.299,4.2604,0;
Duplicates	CHEMBL103015_m2;CHEMBL1179865
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103015_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103015_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103015_m2.sdf