CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197436 (2540305)

Formula C₂₀H₁₇N₉O₅S

MW 495.47

InChIKey HUTQJUBSIIMGIR-CHGMRJAJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 14

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -1.51

logP 3.995

PSA 229.48

MR 123.627

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.602

PM7_Total_Energy_ev -6012.95029

PM7_Electronic_Energy_ev -47639.03173

PM7_Dipole_Debye 5.51201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.044

PM7_LUMO_Energy_ev -1.559

PM7_COSMO_Area_square_ang 472.89

PM7_COSMO_Volue_cubic_ang 523.36

PM7_Electron_Affinity_ev 1.559

PM7_Ionization_Energy_ev 9.044

PM7_Energy_Gap_ev 7.485

PM7_Global_Hardness_ev 3.7425

PM7_Global_Softness_ev 0.26720106880427524

PM7_Chemical_Potential_ev -5.3015

PM7_Electronigativity_ev 5.3015

PM7_Back_Donation_Energy_ev -0.935625

PM7_Electrophilicity_ev 3.7549635604542417

OPENEYE_Name 6-[4-[[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazole-1-carbonyl]amino]phenyl]pyrazine-2-carboxylic acid

SMILES c1cc(ccc1c2cncc(n2)C(=O)O)NC(=O)n3c(nc(n3)Nc4ccc(cc4)S(=O)(=O)N)N

Canonical_SMILES OC(=O)c1cncc(n1)c1ccc(cc1)NC(=O)n1nc(nc1N)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C20H17N9O5S/c21-18-27-19(24-12-5-7-14(8-6-12)35(22,33)34)28-29(18)20(32)25-13-3-1-11(2-4-13)15-9-23-10-16(26-15)17(30)31/h1-10H,(H,25,32)(H,30,31)(H2,22,33,34)(H3,21,24,27,28)/f/h24-25,30H,21-22H2

InChI_3D 1S/C20H17N9O5S/c21-18-27-19(24-12-5-7-14(8-6-12)35(22,33)34)28-29(18)20(32)25-13-3-1-11(2-4-13)15-9-23-10-16(26-15)17(30)31/h1-10H,(H,25,32)(H,30,31)(H2,22,33,34)(H3,21,24,27,28)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,18,17,20,26,27,21,28,29,22,23,24,25,30,34,31,32,33,35/E:(1,2)(3,4)(5,6)(7,8)(30,31)(33,34)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,18,17,20,26,27,21,28,29,22,23,24,25,34,30,31,32,33,35/E:(1,2)(3,4)(5,6)(7,8)(33,34)/CRV:35.6/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;s5d6;s3d4;s7d8;d9s11;s10;;;s16;;s9d10;s15d16;s17d18;d17;s18s20s24;s18;;s12s17;s13s20;d19;d20;;;s19;s14s27d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s26;s26;s27;s27;s28;s29;s34;/rC:-.8675,2.5026,0;-1.7306,.9976,0;-1.7394,3.0027,0;-2.6026,1.4977,0;-7.2563,7.6205,0;-7.428,5.894,0;-8.2566,7.7199,0;-8.4283,5.9935,0;;1.7348,0,0;-.8675,1.5026,0;-6.8471,6.708,0;-2.6114,2.5028,0;-8.8476,6.9069,0;0,1.0051,0;1.7348,1.0051,0;-5.4401,5.6979,0;-5.2627,4.09,0;2.6023,1.5026,0;-3.4818,4.0003,0;.8674,-.4976,0;.8674,1.5126,0;-5.9371,4.8283,0;-4.4591,5.4963,0;-4.3492,4.4977,0;-5.4667,3.111,0;-10.8378,7.1048,0;-5.852,6.6091,0;-3.4789,3.0003,0;3.4668,1.0001,0;-2.6172,4.5028,0;-9.7438,8.001,0;-9.9417,6.0108,0;2.6052,2.5026,0;-9.8427,7.0059,0;-.4348,2.7532,0;-1.7284,.4976,0;-1.7394,3.5027,0;-3.0341,1.2451,0;-6.9641,8.0262,0;-7.2214,5.4387,0;-8.4612,8.1762,0;-8.7187,5.5864,0;-.4327,-.2506,0;2.1675,-.2506,0;-5.9416,2.9546,0;-5.0938,2.7779,0;-11.0438,7.5604,0;-11.1294,6.6986,0;-5.5604,7.0153,0;-3.9112,2.749,0;3.0389,2.7513,0;

Duplicates CHEMBL5197436

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197436.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197436.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197436.sdf

Formula	C₂₀H₁₇N₉O₅S
MW	495.47
InChIKey	HUTQJUBSIIMGIR-CHGMRJAJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	14
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-1.51
logP	3.995
PSA	229.48
MR	123.627
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.602
PM7_Total_Energy_ev	-6012.95029
PM7_Electronic_Energy_ev	-47639.03173
PM7_Dipole_Debye	5.51201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.044
PM7_LUMO_Energy_ev	-1.559
PM7_COSMO_Area_square_ang	472.89
PM7_COSMO_Volue_cubic_ang	523.36
PM7_Electron_Affinity_ev	1.559
PM7_Ionization_Energy_ev	9.044
PM7_Energy_Gap_ev	7.485
PM7_Global_Hardness_ev	3.7425
PM7_Global_Softness_ev	0.26720106880427524
PM7_Chemical_Potential_ev	-5.3015
PM7_Electronigativity_ev	5.3015
PM7_Back_Donation_Energy_ev	-0.935625
PM7_Electrophilicity_ev	3.7549635604542417
OPENEYE_Name	6-[4-[[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazole-1-carbonyl]amino]phenyl]pyrazine-2-carboxylic acid
SMILES	c1cc(ccc1c2cncc(n2)C(=O)O)NC(=O)n3c(nc(n3)Nc4ccc(cc4)S(=O)(=O)N)N
Canonical_SMILES	OC(=O)c1cncc(n1)c1ccc(cc1)NC(=O)n1nc(nc1N)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C20H17N9O5S/c21-18-27-19(24-12-5-7-14(8-6-12)35(22,33)34)28-29(18)20(32)25-13-3-1-11(2-4-13)15-9-23-10-16(26-15)17(30)31/h1-10H,(H,25,32)(H,30,31)(H2,22,33,34)(H3,21,24,27,28)/f/h24-25,30H,21-22H2
InChI_3D	1S/C20H17N9O5S/c21-18-27-19(24-12-5-7-14(8-6-12)35(22,33)34)28-29(18)20(32)25-13-3-1-11(2-4-13)15-9-23-10-16(26-15)17(30)31/h1-10H,(H,25,32)(H,30,31)(H2,22,33,34)(H3,21,24,27,28)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,18,17,20,26,27,21,28,29,22,23,24,25,30,34,31,32,33,35/E:(1,2)(3,4)(5,6)(7,8)(30,31)(33,34)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,18,17,20,26,27,21,28,29,22,23,24,25,34,30,31,32,33,35/E:(1,2)(3,4)(5,6)(7,8)(33,34)/CRV:35.6/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;s5d6;s3d4;s7d8;d9s11;s10;;;s16;;s9d10;s15d16;s17d18;d17;s18s20s24;s18;;s12s17;s13s20;d19;d20;;;s19;s14s27d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s26;s26;s27;s27;s28;s29;s34;/rC:-.8675,2.5026,0;-1.7306,.9976,0;-1.7394,3.0027,0;-2.6026,1.4977,0;-7.2563,7.6205,0;-7.428,5.894,0;-8.2566,7.7199,0;-8.4283,5.9935,0;;1.7348,0,0;-.8675,1.5026,0;-6.8471,6.708,0;-2.6114,2.5028,0;-8.8476,6.9069,0;0,1.0051,0;1.7348,1.0051,0;-5.4401,5.6979,0;-5.2627,4.09,0;2.6023,1.5026,0;-3.4818,4.0003,0;.8674,-.4976,0;.8674,1.5126,0;-5.9371,4.8283,0;-4.4591,5.4963,0;-4.3492,4.4977,0;-5.4667,3.111,0;-10.8378,7.1048,0;-5.852,6.6091,0;-3.4789,3.0003,0;3.4668,1.0001,0;-2.6172,4.5028,0;-9.7438,8.001,0;-9.9417,6.0108,0;2.6052,2.5026,0;-9.8427,7.0059,0;-.4348,2.7532,0;-1.7284,.4976,0;-1.7394,3.5027,0;-3.0341,1.2451,0;-6.9641,8.0262,0;-7.2214,5.4387,0;-8.4612,8.1762,0;-8.7187,5.5864,0;-.4327,-.2506,0;2.1675,-.2506,0;-5.9416,2.9546,0;-5.0938,2.7779,0;-11.0438,7.5604,0;-11.1294,6.6986,0;-5.5604,7.0153,0;-3.9112,2.749,0;3.0389,2.7513,0;
Duplicates	CHEMBL5197436
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197436.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197436.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197436.sdf