CompChem-Database: details for selected entry

CHEMBL100329_p7 (352)

FormulaC15H23N6O5S3
MW463.56
InChIKeyMLZAWUZXMPRAMY-IVZSOPQENA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms52
Number_Heavy_Atoms29
Number_Rings2
Number_Bonds53
Rotat_Bonds11
Unbranched_Chain3
Chiral_Centers0
ONatoms11
HB_Donor4
HB_Acceptor7
OpenEye_HB_Donors5
OpenEye_HB_Acceptors7
Lipinski_HB_Donors4
Lipinski_HB_Acceptors11
Lipinski_Violations1
XLogP30
XLogP0.87
logP1.9666
PSA210.65
MR109.202
ABS0.55
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol15.36526
PM7_Total_Energy_ev-5269.52627
PM7_Electronic_Energy_ev-46697.06895
PM7_Dipole_Debye14.15697
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.898
PM7_LUMO_Energy_ev-4.614
PM7_COSMO_Area_square_ang375.66
PM7_COSMO_Volue_cubic_ang503.42
PM7_Electron_Affinity_ev4.614
PM7_Ionization_Energy_ev12.898
PM7_Energy_Gap_ev8.284
PM7_Global_Hardness_ev4.142
PM7_Global_Softness_ev0.24142926122646063
PM7_Chemical_Potential_ev-8.756
PM7_Electronigativity_ev8.756
PM7_Back_Donation_Energy_ev-1.0355
PM7_Electrophilicity_ev9.254893288266539
OPENEYE_Namediethyl-[2-[[3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoyl]amino]ethyl]ammonium
SMILESc1cc(cc(c1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N)C(=O)NCC[NH+](CC)CC
Canonical_SMILESCC[NH+](CCNC(=O)c1cccc(c1)S(=O)(=O)Nc1nnc(s1)S(=O)(=O)N)CC
InChI1/C15H22N6O5S3/c1-3-21(4-2)9-8-17-13(22)11-6-5-7-12(10-11)29(25,26)20-14-18-19-15(27-14)28(16,23)24/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,22)(H,18,20)(H2,16,23,24)/p+1/fC15H23N6O5S3/h17,20-21H,16H2/q+1
InChI_3D1S/C15H22N6O5S3/c1-3-21(4-2)9-8-17-13(22)11-6-5-7-12(10-11)29(25,26)20-14-18-19-15(27-14)28(16,23)24/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,22)(H,18,20)(H2,16,23,24)/p+1
AuxInfo1/1/N:10,11,12,13,1,2,3,14,15,4,5,6,9,7,8,18,20,16,17,19,21,22,25,26,23,24,27,29,28/E:(1,2)(3,4)(23,24)(25,26)/F:m/E:m/CRV:28.6,29.6/rA:52nCCCCCCCCCCCCCCCNNNNNN+OOOOOSSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;;;s10;s11;;s14;d7;d8s16;;s7;s9s14;s12s13s15;d9;;;;;s7s8;s6s19d23d24;s8s18d25d26;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s20;s21;/rC:2.535,3.5612,0;1.7908,4.2293,0;2.3246,2.5783,0;.628,2.9414,0;.8384,3.9243,0;1.3701,2.2634,0;;-1.6198,0,0;.0972,4.5956,0;-4.421,4.8206,0;-4.5609,7.6455,0;-3.7497,5.5618,0;-3.8197,6.9743,0;-1.596,4.9605,0;-2.3372,5.6318,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;-.8548,4.2893,0;-3.0785,6.303,0;.3079,5.5731,0;.1829,1.4948,0;2.1386,1.0763,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-.8125,.5908,0;1.1608,1.2855,0;-2.571,.3086,0;3.0105,3.7158,0;1.8954,4.7182,0;2.6967,2.2443,0;.1518,2.789,0;-4.0504,4.4849,0;-4.7916,5.1562,0;-4.7566,4.45,0;-4.8966,7.2749,0;-4.2253,8.0161,0;-4.9316,7.9812,0;-4.1203,5.8974,0;-3.3791,5.2262,0;-3.4841,7.3449,0;-4.1553,6.6037,0;-1.2604,5.3312,0;-1.9316,4.5899,0;-2.6729,5.2612,0;-2.0016,6.0024,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.3226,-.0274,0;-.9601,3.8005,0;-2.7429,6.6737,0;
DuplicatesCHEMBL100329_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100329_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100329_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100329_p7.sdf