CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103825_m2 (3934)

Formula C₂₅H₂₅N₆O₃S

MW 489.57

InChIKey AKJMZBZOEQVXLJ-CLYJFYJMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 63

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 2.49

logP 5.0047

PSA 139.33

MR 135.363

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.85392

PM7_Total_Energy_ev -5580.90345

PM7_Electronic_Energy_ev -50148.63801

PM7_Dipole_Debye 15.8211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.979

PM7_LUMO_Energy_ev -4.771

PM7_COSMO_Area_square_ang 494

PM7_COSMO_Volue_cubic_ang 567.21

PM7_Electron_Affinity_ev 4.771

PM7_Ionization_Energy_ev 10.979

PM7_Energy_Gap_ev 6.208

PM7_Global_Hardness_ev 3.104

PM7_Global_Softness_ev 0.32216494845360827

PM7_Chemical_Potential_ev -7.875

PM7_Electronigativity_ev 7.875

PM7_Back_Donation_Energy_ev -0.776

PM7_Electrophilicity_ev 9.98963031572165

OPENEYE_Name 2-(2,6-dimethyl-4-phenyl-pyridin-1-ium-1-yl)-~{N}-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide

SMILES c1ccc(cc1)c2cc([n+](c(c2)C)CC(=O)Nc3nccc(n3)Nc4ccc(cc4)S(=O)(=O)N)C

Canonical_SMILES O=C(C[n+]1c(C)cc(cc1C)c1ccccc1)Nc1nccc(n1)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C25H24N6O3S/c1-17-14-20(19-6-4-3-5-7-19)15-18(2)31(17)16-24(32)30-25-27-13-12-23(29-25)28-21-8-10-22(11-9-21)35(26,33)34/h3-15H,16H2,1-2H3,(H3-,26,27,28,29,30,32,33,34)/p+1/fC25H25N6O3S/h28,30H,26H2/q+1

InChI_3D 1S/C25H24N6O3S/c1-17-14-20(19-6-4-3-5-7-19)15-18(2)31(17)16-24(32)30-25-27-13-12-23(29-25)28-21-8-10-22(11-9-21)35(26,33)34/h3-15H,16H2,1-2H3,(H3-,26,27,28,29,30,32,33,34)/p+1

AuxInfo 1/6/N:23,24,1,2,3,4,5,6,7,8,9,10,13,11,12,25,18,19,14,15,16,17,20,22,21,29,26,30,27,31,28,32,33,34,35/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(33,34)/F:m/E:m/CRV:31+1,32-1,35.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;;d10;d4s5;d11s12s14;s6d7;s8d9;s11;d12;s10;;;s18;s19;s22;s13d21;d20s21;d18s19s25;;s16s20;s21s22;d22;;;s17s29d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s29;s29;s30;s31;/rC:10.2078,4.866,0;9.3446,5.3711,0;10.2078,3.866,0;8.4726,4.871,0;9.3358,3.3659,0;2.598,-1.4951,0;1.7305,-2.9976,0;3.4686,-1.9977,0;2.601,-3.5002,0;;6.7332,3.8734,0;7.5963,2.3683,0;0,1.0051,0;8.4638,3.8659,0;7.5963,3.3684,0;1.7334,-1.9976,0;3.4745,-3.0028,0;5.8612,3.3733,0;6.7244,1.8683,0;.8674,-.4976,0;1.7348,1.0051,0;4.1174,1.3732,0;4.9981,3.8784,0;6.7244,.8683,0;4.9849,1.8707,0;.8674,1.5126,0;1.7348,0,0;5.8524,2.3682,0;5.2065,-4.0028,0;.8674,-1.4976,0;3.2529,1.8757,0;4.1146,.3732,0;4.8405,-2.6368,0;3.8405,-4.3688,0;4.3405,-3.5028,0;10.6415,5.1148,0;9.3468,5.871,0;10.6404,3.6154,0;8.0411,5.1235,0;9.3358,2.8659,0;2.5973,-.9951,0;1.2971,-3.247,0;3.9008,-1.7464,0;2.5996,-4.0002,0;-.4327,-.2506,0;6.7354,4.3734,0;8.029,2.1177,0;-.4337,1.2538,0;5.2506,4.3099,0;4.7456,3.4468,0;4.5666,4.1309,0;6.2244,.8682,0;7.2244,.8683,0;6.7245,.3683,0;5.2337,1.437,0;4.7362,2.3044,0;5.6395,-3.7528,0;5.2065,-4.5028,0;.4344,-1.7476,0;3.2543,2.3757,0;

Duplicates CHEMBL103825_m2;CHEMBL1179900

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103825_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103825_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103825_m2.sdf

Formula	C₂₅H₂₅N₆O₃S
MW	489.57
InChIKey	AKJMZBZOEQVXLJ-CLYJFYJMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	63
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	2.49
logP	5.0047
PSA	139.33
MR	135.363
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.85392
PM7_Total_Energy_ev	-5580.90345
PM7_Electronic_Energy_ev	-50148.63801
PM7_Dipole_Debye	15.8211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.979
PM7_LUMO_Energy_ev	-4.771
PM7_COSMO_Area_square_ang	494
PM7_COSMO_Volue_cubic_ang	567.21
PM7_Electron_Affinity_ev	4.771
PM7_Ionization_Energy_ev	10.979
PM7_Energy_Gap_ev	6.208
PM7_Global_Hardness_ev	3.104
PM7_Global_Softness_ev	0.32216494845360827
PM7_Chemical_Potential_ev	-7.875
PM7_Electronigativity_ev	7.875
PM7_Back_Donation_Energy_ev	-0.776
PM7_Electrophilicity_ev	9.98963031572165
OPENEYE_Name	2-(2,6-dimethyl-4-phenyl-pyridin-1-ium-1-yl)-~{N}-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide
SMILES	c1ccc(cc1)c2cc([n+](c(c2)C)CC(=O)Nc3nccc(n3)Nc4ccc(cc4)S(=O)(=O)N)C
Canonical_SMILES	O=C(C[n+]1c(C)cc(cc1C)c1ccccc1)Nc1nccc(n1)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C25H24N6O3S/c1-17-14-20(19-6-4-3-5-7-19)15-18(2)31(17)16-24(32)30-25-27-13-12-23(29-25)28-21-8-10-22(11-9-21)35(26,33)34/h3-15H,16H2,1-2H3,(H3-,26,27,28,29,30,32,33,34)/p+1/fC25H25N6O3S/h28,30H,26H2/q+1
InChI_3D	1S/C25H24N6O3S/c1-17-14-20(19-6-4-3-5-7-19)15-18(2)31(17)16-24(32)30-25-27-13-12-23(29-25)28-21-8-10-22(11-9-21)35(26,33)34/h3-15H,16H2,1-2H3,(H3-,26,27,28,29,30,32,33,34)/p+1
AuxInfo	1/6/N:23,24,1,2,3,4,5,6,7,8,9,10,13,11,12,25,18,19,14,15,16,17,20,22,21,29,26,30,27,31,28,32,33,34,35/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(33,34)/F:m/E:m/CRV:31+1,32-1,35.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;;d10;d4s5;d11s12s14;s6d7;s8d9;s11;d12;s10;;;s18;s19;s22;s13d21;d20s21;d18s19s25;;s16s20;s21s22;d22;;;s17s29d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s29;s29;s30;s31;/rC:10.2078,4.866,0;9.3446,5.3711,0;10.2078,3.866,0;8.4726,4.871,0;9.3358,3.3659,0;2.598,-1.4951,0;1.7305,-2.9976,0;3.4686,-1.9977,0;2.601,-3.5002,0;;6.7332,3.8734,0;7.5963,2.3683,0;0,1.0051,0;8.4638,3.8659,0;7.5963,3.3684,0;1.7334,-1.9976,0;3.4745,-3.0028,0;5.8612,3.3733,0;6.7244,1.8683,0;.8674,-.4976,0;1.7348,1.0051,0;4.1174,1.3732,0;4.9981,3.8784,0;6.7244,.8683,0;4.9849,1.8707,0;.8674,1.5126,0;1.7348,0,0;5.8524,2.3682,0;5.2065,-4.0028,0;.8674,-1.4976,0;3.2529,1.8757,0;4.1146,.3732,0;4.8405,-2.6368,0;3.8405,-4.3688,0;4.3405,-3.5028,0;10.6415,5.1148,0;9.3468,5.871,0;10.6404,3.6154,0;8.0411,5.1235,0;9.3358,2.8659,0;2.5973,-.9951,0;1.2971,-3.247,0;3.9008,-1.7464,0;2.5996,-4.0002,0;-.4327,-.2506,0;6.7354,4.3734,0;8.029,2.1177,0;-.4337,1.2538,0;5.2506,4.3099,0;4.7456,3.4468,0;4.5666,4.1309,0;6.2244,.8682,0;7.2244,.8683,0;6.7245,.3683,0;5.2337,1.437,0;4.7362,2.3044,0;5.6395,-3.7528,0;5.2065,-4.5028,0;.4344,-1.7476,0;3.2543,2.3757,0;
Duplicates	CHEMBL103825_m2;CHEMBL1179900
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103825_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103825_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103825_m2.sdf