CompChem-Database: details for selected entry

CHEMBL100452_p0 (469)

FormulaC22H29N3O3S
MW415.55
InChIKeyJIAJVMIFZOMEGE-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms58
Number_Heavy_Atoms29
Number_Rings4
Number_Bonds61
Rotat_Bonds8
Unbranched_Chain1
Chiral_Centers0
ONatoms6
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP2.84
logP4.4142
PSA81.26
MR123.361
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-68.04988
PM7_Total_Energy_ev-4714.18715
PM7_Electronic_Energy_ev-43617.85864
PM7_Dipole_Debye4.52106
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.464
PM7_LUMO_Energy_ev-0.478
PM7_COSMO_Area_square_ang391.61
PM7_COSMO_Volue_cubic_ang512.36
PM7_Electron_Affinity_ev0.478
PM7_Ionization_Energy_ev8.464
PM7_Energy_Gap_ev7.986
PM7_Global_Hardness_ev3.993
PM7_Global_Softness_ev0.25043826696719257
PM7_Chemical_Potential_ev-4.471
PM7_Electronigativity_ev4.471
PM7_Back_Donation_Energy_ev-0.99825
PM7_Electrophilicity_ev2.503110568494866
OPENEYE_Name~{N}-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]benzenesulfonamide
SMILESc1ccc(cc1)S(=O)(=O)Nc2cc(c(c(c2)CN3CCCC3)O)CN4CCCC4
Canonical_SMILESOc1c(CN2CCCC2)cc(cc1CN1CCCC1)NS(=O)(=O)c1ccccc1
InChI1/C22H29N3O3S/c26-22-18(16-24-10-4-5-11-24)14-20(15-19(22)17-25-12-6-7-13-25)23-29(27,28)21-8-2-1-3-9-21/h1-3,8-9,14-15,23,26H,4-7,10-13,16-17H2
InChI_3D1S/C22H29N3O3S/c26-22-18(16-24-10-4-5-11-24)14-20(15-19(22)17-25-12-6-7-13-25)23-29(27,28)21-8-2-1-3-9-21/h1-3,8-9,14-15,23,26H,4-7,10-13,16-17H2
AuxInfo1/0/N:1,2,3,13,14,15,16,4,5,17,18,19,20,6,7,21,22,8,9,10,12,11,25,23,24,28,26,27,29/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(24,25)(27,28)/CRV:29.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;s8d9;d4s5;;s13;;s15;s13;s14;s15;s16;s8;s9;s17s18s21;s19s20s22;s10;;;s11;s12s25d26d27;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s28;/rC:2.89,9.9272,0;3.7568,9.4285,0;2.0218,9.431,0;3.7554,8.4233,0;2.0204,8.4258,0;1.369,4.044,0;.5036,5.5477,0;.4977,3.5426,0;-.3676,5.0464,0;1.3675,5.044,0;-.375,4.0413,0;2.8871,7.9168,0;;1.0015,0,0;-3.1737,7.2653,0;-3.6795,6.401,0;-.3065,.9518,0;1.3133,.9518,0;-2.1974,7.0491,0;-3.0156,5.6511,0;.4993,2.5426,0;-1.2315,5.5502,0;.5008,1.5426,0;-2.0953,6.0539,0;2.8843,5.9168,0;3.8857,6.9154,0;1.8857,6.9183,0;-1.2417,3.5425,0;2.8857,6.9168,0;2.8907,10.4272,0;4.1898,9.6785,0;1.5895,9.6822,0;4.1887,8.174,0;1.5863,8.1777,0;1.802,3.794,0;.5051,6.0477,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.6291,7.4718,0;-3.0155,7.7397,0;-4.0169,6.0319,0;-4.0821,6.6976,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.1419,7.546,0;-1.6974,7.0469,0;-2.7686,5.2164,0;-3.4223,5.3603,0;.9993,2.5434,0;-.0007,2.5418,0;-1.4833,5.1183,0;-.9796,5.9821,0;3.3169,5.6662,0;-1.2424,3.0425,0;
DuplicatesCHEMBL100452_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100452_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100452_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100452_p0.sdf