CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03474 (3755)

Formula C₁₉H₁₆N₈O₁₀S₃

MW 612.56

InChIKey LOCFSBZWHQIILX-DIZHKLNQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 18

HB_Donor 7

HB_Acceptor 13

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -3.67

logP 6.2717

PSA 335.94

MR 137.903

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.09199

PM7_Total_Energy_ev -7520.41484

PM7_Electronic_Energy_ev -68477.04489

PM7_Dipole_Debye 5.43339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.623

PM7_LUMO_Energy_ev -1.588

PM7_COSMO_Area_square_ang 492.09

PM7_COSMO_Volue_cubic_ang 580.69

PM7_Electron_Affinity_ev 1.588

PM7_Ionization_Energy_ev 8.623

PM7_Energy_Gap_ev 7.035

PM7_Global_Hardness_ev 3.5175

PM7_Global_Softness_ev 0.28429282160625446

PM7_Chemical_Potential_ev -5.1055

PM7_Electronigativity_ev 5.1055

PM7_Back_Donation_Energy_ev -0.879375

PM7_Electrophilicity_ev 3.7052068585643214

OPENEYE_Name 5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(~{E})-(2-sulfophenyl)azo]naphthalene-2,7-disulfonic acid

SMILES c1ccc(c(c1)N=Nc2c(c3c(cc(cc3Nc4nc(nc(n4)N)N)S(=O)(=O)O)cc2S(=O)(=O)O)O)S(=O)(=O)O

Canonical_SMILES Nc1nc(nc(n1)N)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccccc1S(=O)(=O)O)S(=O)(=O)O

InChI 1/C19H16N8O10S3/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34/h1-7,28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H5,20,21,22,23,24,25)/f/h22,29,32,35H,20-21H2

InChI_3D 1S/C19H16N8O10S3/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34/h1-7,28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H5,20,21,22,23,24,25)/b27-26+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,15,10,12,14,16,9,11,13,17,18,19,25,26,27,20,21,22,23,24,34,30,31,36,28,29,35,32,33,37,39,38,40/E:(17,18)(20,21)(24,25)(29,30,31)(32,33,34)(35,36,37)/F:1,2,3,4,5,6,7,8,15,10,12,14,16,9,11,13,17,18,19,25,26,27,20,21,22,23,24,34,36,30,31,35,28,29,37,32,33,39,38,40/E:(17,18)(20,21)(24,25)(30,31)(33,34)(36,37)/CRV:38.6,39.6,40.6/rA:56nCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOSSSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5s6;s8;d3;;s7d9;s9d11;d4s10;s5d7;d6s11;;;;d17s18;s17d19;d18s19;s10;s11w23;s17;s18;s12s19;;;;;;;s13;;;;s14d28d29s35;s15d30d31s36;s16d32d33s37;s1;s2;s3;s4;s5;s6;s7;s25;s25;s26;s26;s27;s34;s35;s36;s37;/rC:5.2287,5.9969,0;4.3672,6.5047,0;5.2255,4.9968,0;3.4936,6.0074,0;5.2056,-1.0165,0;6.0762,.4823,0;3.4609,-1.0056,0;5.2031,-.0109,0;4.3344,.4959,0;4.3519,4.4996,0;5.2101,1.9968,0;3.467,-.0051,0;4.339,1.4959,0;3.4816,5.0023,0;4.3302,-1.5113,0;6.0787,1.49,0;;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;4.3488,3.4996,0;5.2132,2.9968,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;2.1178,5.3767,0;3.1072,3.6385,0;3.3241,-2.5051,0;5.3241,-2.5175,0;7.4434,1.1192,0;6.4496,2.8547,0;3.4745,1.9987,0;1.7434,4.0129,0;4.3179,-3.5113,0;7.8143,2.4839,0;2.6125,4.5076,0;4.3241,-2.5113,0;6.9465,1.9869,0;5.6633,6.2442,0;4.371,7.0046,0;5.6574,4.7448,0;3.0629,6.2613,0;5.6378,-1.2679,0;6.5077,.2298,0;3.0267,-1.2536,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;2.604,.9974,0;3.4761,2.4987,0;1.312,4.2655,0;3.8834,-3.7586,0;8.2464,2.2323,0;

Duplicates DB03474

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03474.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03474.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03474.sdf

Formula	C₁₉H₁₆N₈O₁₀S₃
MW	612.56
InChIKey	LOCFSBZWHQIILX-DIZHKLNQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	18
HB_Donor	7
HB_Acceptor	13
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-3.67
logP	6.2717
PSA	335.94
MR	137.903
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.09199
PM7_Total_Energy_ev	-7520.41484
PM7_Electronic_Energy_ev	-68477.04489
PM7_Dipole_Debye	5.43339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.623
PM7_LUMO_Energy_ev	-1.588
PM7_COSMO_Area_square_ang	492.09
PM7_COSMO_Volue_cubic_ang	580.69
PM7_Electron_Affinity_ev	1.588
PM7_Ionization_Energy_ev	8.623
PM7_Energy_Gap_ev	7.035
PM7_Global_Hardness_ev	3.5175
PM7_Global_Softness_ev	0.28429282160625446
PM7_Chemical_Potential_ev	-5.1055
PM7_Electronigativity_ev	5.1055
PM7_Back_Donation_Energy_ev	-0.879375
PM7_Electrophilicity_ev	3.7052068585643214
OPENEYE_Name	5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(~{E})-(2-sulfophenyl)azo]naphthalene-2,7-disulfonic acid
SMILES	c1ccc(c(c1)N=Nc2c(c3c(cc(cc3Nc4nc(nc(n4)N)N)S(=O)(=O)O)cc2S(=O)(=O)O)O)S(=O)(=O)O
Canonical_SMILES	Nc1nc(nc(n1)N)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccccc1S(=O)(=O)O)S(=O)(=O)O
InChI	1/C19H16N8O10S3/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34/h1-7,28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H5,20,21,22,23,24,25)/f/h22,29,32,35H,20-21H2
InChI_3D	1S/C19H16N8O10S3/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34/h1-7,28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H5,20,21,22,23,24,25)/b27-26+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,15,10,12,14,16,9,11,13,17,18,19,25,26,27,20,21,22,23,24,34,30,31,36,28,29,35,32,33,37,39,38,40/E:(17,18)(20,21)(24,25)(29,30,31)(32,33,34)(35,36,37)/F:1,2,3,4,5,6,7,8,15,10,12,14,16,9,11,13,17,18,19,25,26,27,20,21,22,23,24,34,36,30,31,35,28,29,37,32,33,39,38,40/E:(17,18)(20,21)(24,25)(30,31)(33,34)(36,37)/CRV:38.6,39.6,40.6/rA:56nCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOSSSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5s6;s8;d3;;s7d9;s9d11;d4s10;s5d7;d6s11;;;;d17s18;s17d19;d18s19;s10;s11w23;s17;s18;s12s19;;;;;;;s13;;;;s14d28d29s35;s15d30d31s36;s16d32d33s37;s1;s2;s3;s4;s5;s6;s7;s25;s25;s26;s26;s27;s34;s35;s36;s37;/rC:5.2287,5.9969,0;4.3672,6.5047,0;5.2255,4.9968,0;3.4936,6.0074,0;5.2056,-1.0165,0;6.0762,.4823,0;3.4609,-1.0056,0;5.2031,-.0109,0;4.3344,.4959,0;4.3519,4.4996,0;5.2101,1.9968,0;3.467,-.0051,0;4.339,1.4959,0;3.4816,5.0023,0;4.3302,-1.5113,0;6.0787,1.49,0;;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;4.3488,3.4996,0;5.2132,2.9968,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;2.1178,5.3767,0;3.1072,3.6385,0;3.3241,-2.5051,0;5.3241,-2.5175,0;7.4434,1.1192,0;6.4496,2.8547,0;3.4745,1.9987,0;1.7434,4.0129,0;4.3179,-3.5113,0;7.8143,2.4839,0;2.6125,4.5076,0;4.3241,-2.5113,0;6.9465,1.9869,0;5.6633,6.2442,0;4.371,7.0046,0;5.6574,4.7448,0;3.0629,6.2613,0;5.6378,-1.2679,0;6.5077,.2298,0;3.0267,-1.2536,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;2.604,.9974,0;3.4761,2.4987,0;1.312,4.2655,0;3.8834,-3.7586,0;8.2464,2.2323,0;
Duplicates	DB03474
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03474.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03474.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03474.sdf