CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103630_m2 (3741)

Formula C₂₄H₂₅N₆O₅S₃

MW 573.68

InChIKey FHXVBRRSMYMEJM-IUOGLENFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.2

logP 4.5635

PSA 202.46

MR 144.388

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.28632

PM7_Total_Energy_ev -6401.35274

PM7_Electronic_Energy_ev -55199.04643

PM7_Dipole_Debye 27.41321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.944

PM7_LUMO_Energy_ev -4.788

PM7_COSMO_Area_square_ang 542.22

PM7_COSMO_Volue_cubic_ang 619.53

PM7_Electron_Affinity_ev 4.788

PM7_Ionization_Energy_ev 10.944

PM7_Energy_Gap_ev 6.156

PM7_Global_Hardness_ev 3.078

PM7_Global_Softness_ev 0.3248862897985705

PM7_Chemical_Potential_ev -7.866

PM7_Electronigativity_ev 7.866

PM7_Back_Donation_Energy_ev -0.7695

PM7_Electrophilicity_ev 10.051

OPENEYE_Name 2-(2,6-dimethyl-4-phenyl-pyridin-1-ium-1-yl)-~{N}-[4-[(~{E})-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]acetamide

SMILES c1ccc(cc1)c2cc([n+](c(c2)C)CC(=O)Nc3ccc(cc3)S(=O)(=O)N=c4n(nc(s4)S(=O)(=O)N)C)C

Canonical_SMILES O=C(C[n+]1c(C)cc(cc1C)c1ccccc1)Nc1ccc(cc1)S(=O)(=O)/N=c1/sc(nn1C)S(=O)(=O)N

InChI 1/C24H24N6O5S3/c1-16-13-19(18-7-5-4-6-8-18)14-17(2)30(16)15-22(31)26-20-9-11-21(12-10-20)38(34,35)28-23-29(3)27-24(36-23)37(25,32)33/h4-14H,15H2,1-3H3,(H2-,25,26,31,32,33)/p+1/fC24H25N6O5S3/h26H,25H2/q+1

InChI_3D 1S/C24H24N6O5S3/c1-16-13-19(18-7-5-4-6-8-18)14-17(2)30(16)15-22(31)26-20-9-11-21(12-10-20)38(34,35)28-23-29(3)27-24(36-23)37(25,32)33/h4-14H,15H2,1-3H3,(H2-,25,26,31,32,33)/p+1/b28-23+

AuxInfo 1/6/N:21,22,23,1,2,3,4,5,6,7,8,9,10,11,24,16,17,12,13,14,15,20,19,18,29,30,25,26,28,27,31,34,35,32,33,36,38,37/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(32,33)(34,35)/F:m/E:m/CRV:30+1,31-1,37.6,38.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;d10s11s12;s6d7;s8d9;s10;d11;;;;s16;s17;;s20;d18;w19;d16s17s24;s19s23s25;;s14s20;d20;;;;;s18s19;s15s26d32d33;s18s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s29;s30;/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;-.973,10.9708,0;-.634,9.3868,0;0,4.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;-2.2989,8.7492,0;0,3.0104,0;-1.8396,10.4718,0;-.134,8.5208,0;0,2.0104,0;-1.63,9.4925,0;-.7675,12.9602,0;.866,4.5104,0;-.866,4.5104,0;.866,9.5208,0;1.866,8.5208,0;-1.865,12.0682,0;.1245,11.8627,0;-.2263,10.305,0;.866,8.5208,0;-.8702,11.9655,0;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;-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;-2.6706,9.0837,0;-1.9273,8.4148,0;-2.6334,8.3776,0;.5,3.0104,0;-.5,3.0104,0;-1.1726,13.2533,0;-.3111,13.1644,0;1.299,4.2604,0;

Duplicates CHEMBL103630_m2;CHEMBL1179893

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103630_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103630_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103630_m2.sdf

Formula	C₂₄H₂₅N₆O₅S₃
MW	573.68
InChIKey	FHXVBRRSMYMEJM-IUOGLENFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.2
logP	4.5635
PSA	202.46
MR	144.388
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.28632
PM7_Total_Energy_ev	-6401.35274
PM7_Electronic_Energy_ev	-55199.04643
PM7_Dipole_Debye	27.41321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.944
PM7_LUMO_Energy_ev	-4.788
PM7_COSMO_Area_square_ang	542.22
PM7_COSMO_Volue_cubic_ang	619.53
PM7_Electron_Affinity_ev	4.788
PM7_Ionization_Energy_ev	10.944
PM7_Energy_Gap_ev	6.156
PM7_Global_Hardness_ev	3.078
PM7_Global_Softness_ev	0.3248862897985705
PM7_Chemical_Potential_ev	-7.866
PM7_Electronigativity_ev	7.866
PM7_Back_Donation_Energy_ev	-0.7695
PM7_Electrophilicity_ev	10.051
OPENEYE_Name	2-(2,6-dimethyl-4-phenyl-pyridin-1-ium-1-yl)-~{N}-[4-[(~{E})-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]acetamide
SMILES	c1ccc(cc1)c2cc([n+](c(c2)C)CC(=O)Nc3ccc(cc3)S(=O)(=O)N=c4n(nc(s4)S(=O)(=O)N)C)C
Canonical_SMILES	O=C(C[n+]1c(C)cc(cc1C)c1ccccc1)Nc1ccc(cc1)S(=O)(=O)/N=c1/sc(nn1C)S(=O)(=O)N
InChI	1/C24H24N6O5S3/c1-16-13-19(18-7-5-4-6-8-18)14-17(2)30(16)15-22(31)26-20-9-11-21(12-10-20)38(34,35)28-23-29(3)27-24(36-23)37(25,32)33/h4-14H,15H2,1-3H3,(H2-,25,26,31,32,33)/p+1/fC24H25N6O5S3/h26H,25H2/q+1
InChI_3D	1S/C24H24N6O5S3/c1-16-13-19(18-7-5-4-6-8-18)14-17(2)30(16)15-22(31)26-20-9-11-21(12-10-20)38(34,35)28-23-29(3)27-24(36-23)37(25,32)33/h4-14H,15H2,1-3H3,(H2-,25,26,31,32,33)/p+1/b28-23+
AuxInfo	1/6/N:21,22,23,1,2,3,4,5,6,7,8,9,10,11,24,16,17,12,13,14,15,20,19,18,29,30,25,26,28,27,31,34,35,32,33,36,38,37/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(32,33)(34,35)/F:m/E:m/CRV:30+1,31-1,37.6,38.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;d10s11s12;s6d7;s8d9;s10;d11;;;;s16;s17;;s20;d18;w19;d16s17s24;s19s23s25;;s14s20;d20;;;;;s18s19;s15s26d32d33;s18s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s29;s30;/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;-.973,10.9708,0;-.634,9.3868,0;0,4.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;-2.2989,8.7492,0;0,3.0104,0;-1.8396,10.4718,0;-.134,8.5208,0;0,2.0104,0;-1.63,9.4925,0;-.7675,12.9602,0;.866,4.5104,0;-.866,4.5104,0;.866,9.5208,0;1.866,8.5208,0;-1.865,12.0682,0;.1245,11.8627,0;-.2263,10.305,0;.866,8.5208,0;-.8702,11.9655,0;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;-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;-2.6706,9.0837,0;-1.9273,8.4148,0;-2.6334,8.3776,0;.5,3.0104,0;-.5,3.0104,0;-1.1726,13.2533,0;-.3111,13.1644,0;1.299,4.2604,0;
Duplicates	CHEMBL103630_m2;CHEMBL1179893
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103630_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103630_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103630_m2.sdf