CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185060 (2526818)

Formula C₂₁H₁₉N₇O₃S

MW 449.49

InChIKey QDZIIPJAXRZDEG-YNLYXWLMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 5.5068

PSA 166.4

MR 121.078

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.55278

PM7_Total_Energy_ev -5200.16535

PM7_Electronic_Energy_ev -41382.87897

PM7_Dipole_Debye 4.04871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -0.877

PM7_COSMO_Area_square_ang 447.93

PM7_COSMO_Volue_cubic_ang 493.92

PM7_Electron_Affinity_ev 0.877

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 7.964

PM7_Global_Hardness_ev 3.982

PM7_Global_Softness_ev 0.25113008538422904

PM7_Chemical_Potential_ev -4.859

PM7_Electronigativity_ev 4.859

PM7_Back_Donation_Energy_ev -0.9955

PM7_Electrophilicity_ev 2.9645757157207435

OPENEYE_Name 5-amino-~{N}-(4-phenylphenyl)-3-(4-sulfamoylanilino)-1,2,4-triazole-1-carboxamide

SMILES c1ccc(cc1)c2ccc(cc2)NC(=O)n3c(nc(n3)Nc4ccc(cc4)S(=O)(=O)N)N

Canonical_SMILES O=C(n1nc(nc1N)Nc1ccc(cc1)S(=O)(=O)N)Nc1ccc(cc1)c1ccccc1

InChI 1/C21H19N7O3S/c22-19-26-20(24-16-10-12-18(13-11-16)32(23,30)31)27-28(19)21(29)25-17-8-6-15(7-9-17)14-4-2-1-3-5-14/h1-13H,(H,25,29)(H2,23,30,31)(H3,22,24,26,27)/f/h24-25H,22-23H2

InChI_3D 1S/C21H19N7O3S/c22-19-26-20(24-16-10-12-18(13-11-16)32(23,30)31)27-28(19)21(29)25-17-8-6-15(7-9-17)14-4-2-1-3-5-14/h1-13H,(H,25,29)(H2,23,30,31)(H3,22,24,26,27)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,20,19,21,25,26,27,28,22,23,24,29,30,31,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(30,31)/F:m/E:m/CRV:32.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;d4s5;s6d7s14;s10d11;s8d9;s12d13;;;;s19d20;d19;s20s21s23;s20;;s16s19;s17s21;d21;;;s18s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s28;/rC:-1.3782,9.0621,0;-.51,8.5659,0;-2.245,8.5632,0;-.5084,7.5607,0;-2.2434,7.558,0;-.5054,5.5555,0;-2.2404,5.5528,0;-.5038,4.5503,0;-2.2388,4.5476,0;.7681,-2.5308,0;-.816,-1.8232,0;.3582,-3.4486,0;-1.226,-2.741,0;-1.3751,7.0517,0;-1.3736,6.0517,0;.179,-1.7228,0;-1.3705,4.0413,0;-.6409,-3.5584,0;;-1.308,.9518,0;-.5022,2.5426,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.2592,1.2604,0;-1.4566,-5.3845,0;.5868,-.8097,0;-1.369,3.0413,0;.363,3.0439,0;-.1357,-4.8793,0;-1.9618,-4.0636,0;-1.0488,-4.4714,0;-1.379,9.5621,0;-.0777,8.8172,0;-2.678,8.8132,0;-.0743,7.3126,0;-2.6768,7.3087,0;-.0731,5.8068,0;-2.6734,5.8028,0;-.0697,4.3022,0;-2.6722,4.2983,0;1.2654,-2.4784,0;-1.1088,-1.4179,0;.6528,-3.8526,0;-1.7234,-2.7912,0;-2.3633,1.7495,0;-2.6306,.9257,0;-1.1632,-5.7894,0;-1.9539,-5.4362,0;1.0841,-.7581,0;-1.8016,2.7906,0;

Duplicates CHEMBL5185060

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185060.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185060.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185060.sdf

Formula	C₂₁H₁₉N₇O₃S
MW	449.49
InChIKey	QDZIIPJAXRZDEG-YNLYXWLMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	5.5068
PSA	166.4
MR	121.078
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.55278
PM7_Total_Energy_ev	-5200.16535
PM7_Electronic_Energy_ev	-41382.87897
PM7_Dipole_Debye	4.04871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-0.877
PM7_COSMO_Area_square_ang	447.93
PM7_COSMO_Volue_cubic_ang	493.92
PM7_Electron_Affinity_ev	0.877
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	7.964
PM7_Global_Hardness_ev	3.982
PM7_Global_Softness_ev	0.25113008538422904
PM7_Chemical_Potential_ev	-4.859
PM7_Electronigativity_ev	4.859
PM7_Back_Donation_Energy_ev	-0.9955
PM7_Electrophilicity_ev	2.9645757157207435
OPENEYE_Name	5-amino-~{N}-(4-phenylphenyl)-3-(4-sulfamoylanilino)-1,2,4-triazole-1-carboxamide
SMILES	c1ccc(cc1)c2ccc(cc2)NC(=O)n3c(nc(n3)Nc4ccc(cc4)S(=O)(=O)N)N
Canonical_SMILES	O=C(n1nc(nc1N)Nc1ccc(cc1)S(=O)(=O)N)Nc1ccc(cc1)c1ccccc1
InChI	1/C21H19N7O3S/c22-19-26-20(24-16-10-12-18(13-11-16)32(23,30)31)27-28(19)21(29)25-17-8-6-15(7-9-17)14-4-2-1-3-5-14/h1-13H,(H,25,29)(H2,23,30,31)(H3,22,24,26,27)/f/h24-25H,22-23H2
InChI_3D	1S/C21H19N7O3S/c22-19-26-20(24-16-10-12-18(13-11-16)32(23,30)31)27-28(19)21(29)25-17-8-6-15(7-9-17)14-4-2-1-3-5-14/h1-13H,(H,25,29)(H2,23,30,31)(H3,22,24,26,27)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,20,19,21,25,26,27,28,22,23,24,29,30,31,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(30,31)/F:m/E:m/CRV:32.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;d4s5;s6d7s14;s10d11;s8d9;s12d13;;;;s19d20;d19;s20s21s23;s20;;s16s19;s17s21;d21;;;s18s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s28;/rC:-1.3782,9.0621,0;-.51,8.5659,0;-2.245,8.5632,0;-.5084,7.5607,0;-2.2434,7.558,0;-.5054,5.5555,0;-2.2404,5.5528,0;-.5038,4.5503,0;-2.2388,4.5476,0;.7681,-2.5308,0;-.816,-1.8232,0;.3582,-3.4486,0;-1.226,-2.741,0;-1.3751,7.0517,0;-1.3736,6.0517,0;.179,-1.7228,0;-1.3705,4.0413,0;-.6409,-3.5584,0;;-1.308,.9518,0;-.5022,2.5426,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.2592,1.2604,0;-1.4566,-5.3845,0;.5868,-.8097,0;-1.369,3.0413,0;.363,3.0439,0;-.1357,-4.8793,0;-1.9618,-4.0636,0;-1.0488,-4.4714,0;-1.379,9.5621,0;-.0777,8.8172,0;-2.678,8.8132,0;-.0743,7.3126,0;-2.6768,7.3087,0;-.0731,5.8068,0;-2.6734,5.8028,0;-.0697,4.3022,0;-2.6722,4.2983,0;1.2654,-2.4784,0;-1.1088,-1.4179,0;.6528,-3.8526,0;-1.7234,-2.7912,0;-2.3633,1.7495,0;-2.6306,.9257,0;-1.1632,-5.7894,0;-1.9539,-5.4362,0;1.0841,-.7581,0;-1.8016,2.7906,0;
Duplicates	CHEMBL5185060
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185060.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185060.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185060.sdf