CompChem-Database: details for selected entry

CHEMBL100351_p0 (376)

FormulaC30H34N4O8S2
MW642.74
InChIKeyANBDOUDERJFOEE-YLHGWYNBNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms78
Number_Heavy_Atoms44
Number_Rings5
Number_Bonds82
Rotat_Bonds14
Unbranched_Chain3
Chiral_Centers1
ONatoms12
HB_Donor5
HB_Acceptor8
OpenEye_HB_Donors5
OpenEye_HB_Acceptors7
Lipinski_HB_Donors5
Lipinski_HB_Acceptors12
Lipinski_Violations2
XLogP30
XLogP1.53
logP5.6931
PSA195.03
MR170.418
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-233.78
PM7_Total_Energy_ev-7603.74067
PM7_Electronic_Energy_ev-80172.38168
PM7_Dipole_Debye10.2326
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.688
PM7_LUMO_Energy_ev-0.963
PM7_COSMO_Area_square_ang547.95
PM7_COSMO_Volue_cubic_ang730.2
PM7_Electron_Affinity_ev0.963
PM7_Ionization_Energy_ev8.688
PM7_Energy_Gap_ev7.725
PM7_Global_Hardness_ev3.8625
PM7_Global_Softness_ev0.2588996763754045
PM7_Chemical_Potential_ev-4.8255
PM7_Electronigativity_ev4.8255
PM7_Back_Donation_Energy_ev-0.965625
PM7_Electrophilicity_ev3.0142977669902913
OPENEYE_Name1-[4-[[4-[[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]-1-piperidyl]sulfonyl]phenyl]indole-4-carboxylic acid
SMILESc1cc(c2ccn(c2c1)c3ccc(cc3)S(=O)(=O)N4CCC(CC4)CNCC(c5ccc(c(c5)NS(=O)(=O)C)O)O)C(=O)O
Canonical_SMILESO[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)n1ccc2c1cccc2C(=O)O
InChI1/C30H34N4O8S2/c1-43(39,40)32-26-17-21(5-10-28(26)35)29(36)19-31-18-20-11-14-33(15-12-20)44(41,42)23-8-6-22(7-9-23)34-16-13-24-25(30(37)38)3-2-4-27(24)34/h2-10,13,16-17,20,29,31-32,35-36H,11-12,14-15,18-19H2,1H3,(H,37,38)/f/h37H
InChI_3D1S/C30H34N4O8S2/c1-43(39,40)32-26-17-21(5-10-28(26)35)29(36)19-31-18-20-11-14-33(15-12-20)44(41,42)23-8-6-22(7-9-23)34-16-13-24-25(30(37)38)3-2-4-27(24)34/h2-10,13,16-17,20,29,31-32,35-36H,11-12,14-15,18-19H2,1H3,(H,37,38)/t29-/m0/s1
AuxInfo1/1/N:27,1,2,4,3,5,6,8,9,7,22,23,10,24,25,12,11,28,29,26,15,17,20,13,14,18,16,19,30,21,34,33,32,31,40,42,35,41,38,39,36,37,44,43/E:(6,7)(8,9)(11,12)(14,15)(37,38)(39,40)(41,42)/F:27,1,2,4,3,5,6,8,9,7,22,23,10,24,25,12,11,28,29,26,15,17,20,13,14,18,16,19,30,21,34,33,32,31,40,42,41,35,38,39,36,37,44,43/E:(6,7)(8,9)(11,12)(14,15)(39,40)(41,42)/CRV:43.6,44.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;d5;s6;;;d10;s10;s2d13;s3d11;d4s13;s5d6;s11;s7d18;s8d9;s14;;;s22;s23;s22s23;;s26;;s15s29;s12s16s17;s24s25;s18;s28s29;d21;;;;;s19;s21;s30;s20s32d36d37;s27s33d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s33;s34;s40;s41;s42;/rC:0,1.0058,0;;6.6745,12.7641,0;.868,1.5138,0;2.3315,3.0092,0;3.9816,2.473,0;7.2942,13.5556,0;2.6421,3.9652,0;4.2922,3.4291,0;2.6938,-.3125,0;5.3084,13.8336,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;5.6848,12.9071,0;1.736,1.0058,0;3.0028,2.268,0;5.928,14.6251,0;6.924,14.4901,0;3.624,4.18,0;.8675,-1.4978,0;5.5346,7.2529,0;3.8845,7.789,0;5.224,6.2969,0;3.5739,6.833,0;4.8633,7.9941,0;6.4974,17.8248,0;4.2093,9.6173,0;4.452,11.3323,0;5.0684,12.1197,0;2.6938,1.3169,0;4.242,6.0821,0;5.2692,16.2464,0;3.8355,10.5448,0;.0012,-1.9973,0;2.982,5.44,0;4.8841,4.822,0;5.094,17.6497,0;6.6725,16.4215,0;7.5404,15.2776,0;1.7332,-1.9983,0;4.2809,12.7361,0;3.933,5.131,0;5.8833,17.0356,0;-.4337,1.2545,0;-.4327,-.2506,0;6.8607,12.3001,0;.868,2.0138,0;1.8426,2.9045,0;4.3156,2.101,0;7.789,13.4841,0;2.3064,4.3358,0;4.7816,3.5316,0;2.8483,-.788,0;4.8132,13.9029,0;3.7858,.5023,0;5.8416,7.6475,0;5.9763,7.0186,0;3.3894,7.8591,0;3.868,8.2887,0;5.7192,6.2283,0;5.2434,5.7973,0;3.2645,6.4402,0;3.1329,7.0686,0;5.287,8.2595,0;6.892,17.5178,0;6.1027,18.1319,0;6.8044,18.2195,0;4.673,9.8042,0;3.7455,9.4304,0;4.0582,11.6405,0;4.8457,11.0241,0;5.4621,11.8115,0;4.7739,16.315,0;3.3405,10.6149,0;8.0355,15.2075,0;1.733,-2.4983,0;3.8172,12.5492,0;
DuplicatesCHEMBL100351_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100351_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100351_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100351_p0.sdf