CompChem-Database: details for selected entry

CHEMBL101279_s0_p0 (1360)

FormulaC31H50N2O3S
MW530.81
InChIKeyWYIADIFVZIKBEK-CUCLJGHLNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms87
Number_Heavy_Atoms37
Number_Rings5
Number_Bonds91
Rotat_Bonds7
Unbranched_Chain3
Chiral_Centers9
ONatoms5
HB_Donor3
HB_Acceptor3
OpenEye_HB_Donors4
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP6.65
logP7.6825
PSA100.8
MR152.498
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-155.32673
PM7_Total_Energy_ev-5919.13019
PM7_Electronic_Energy_ev-63633.56927
PM7_Dipole_Debye4.06129
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.029
PM7_LUMO_Energy_ev-0.456
PM7_COSMO_Area_square_ang535.02
PM7_COSMO_Volue_cubic_ang683.11
PM7_Electron_Affinity_ev0.456
PM7_Ionization_Energy_ev9.029
PM7_Energy_Gap_ev8.573
PM7_Global_Hardness_ev4.2865
PM7_Global_Softness_ev0.23329056339671062
PM7_Chemical_Potential_ev-4.7425
PM7_Electronigativity_ev4.7425
PM7_Back_Donation_Energy_ev-1.071625
PM7_Electrophilicity_ev2.6235047532952294
OPENEYE_Name4-[2-[[(1~{R})-1-[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{S})-3-hydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]amino]ethyl]benzenesulfonamide
SMILESc1cc(ccc1CCNC(C2CCC3(C2CCC4C3CCC5C4(CCC(C5(C)C)O)C)C)C)S(=O)(=O)N
Canonical_SMILESC[C@H]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@H]2CC[C@H]2[C@@]1(C)CC[C@@H](C2(C)C)O)C)NCCc1ccc(cc1)S(=O)(=O)N
InChI1/C31H50N2O3S/c1-20(33-19-16-21-6-8-22(9-7-21)37(32,35)36)23-14-17-30(4)24(23)10-11-26-25(30)12-13-27-29(2,3)28(34)15-18-31(26,27)5/h6-9,20,23-28,33-34H,10-19H2,1-5H3,(H2,32,35,36)/f/h32H2
InChI_3D1S/C31H50N2O3S/c1-20(33-19-16-21-6-8-22(9-7-21)37(32,35)36)23-14-17-30(4)24(23)10-11-26-25(30)12-13-27-29(2,3)28(34)15-18-31(26,27)5/h6-9,20,23-28,33-34H,10-19H2,1-5H3,(H2,32,35,36)/t20-,23-,24-,25-,26+,27-,28+,30-,31+/m1/s1
AuxInfo1/1/N:28,26,27,24,25,1,2,3,4,9,7,8,10,11,12,29,13,14,30,31,5,6,19,17,15,16,18,20,23,21,22,32,33,36,34,35,37/E:(2,3)(6,7)(8,9)(35,36)/F:m/E:m/CRV:37.6/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;;;s11;s12;s8;s7s15;s9;s10;s11s17;s12;s13s15s17;s14s16s18;s18s20;s21;s22;s23;s23;;s5;s29;s19s28;;s30s31;;;s20;s6s32d34d35;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s32;s32;s33;s36;/rC:5.5778,8.0325,0;3.8699,7.7275,0;5.4011,9.0221,0;3.6931,8.717,0;4.8113,7.3903,0;4.4578,9.3693,0;2.5967,2.5196,0;3.4748,.0023,0;3.4743,3.0237,0;2.6037,-.4989,0;6.0928,2.5162,0;0,1.0056,0;6.0915,1.5061,0;.8679,1.5135,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;1.7371,0,0;5.2187,3.0279,0;;4.3477,1.5084,0;1.7358,1.0056,0;.8679,-.4977,0;4.605,.5421,0;.8686,.5076,0;1.5096,-1.2646,0;-.256,-1.8391,0;3.9297,4.5571,0;4.9872,6.4058,0;5.163,5.4214,0;4.5742,3.7925,0;4.1062,11.3382,0;5.3388,4.437,0;5.2664,10.5296,0;3.2976,10.1779,0;-1.7237,.3022,0;4.282,10.3538,0;6.0478,7.8619,0;3.488,7.4047,0;5.7843,9.3432,0;3.2224,8.8856,0;2.1045,2.4317,0;2.4257,2.9894,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;3.4764,1.5071,0;2.6027,1.0123,0;4.7826,2.2695,0;2.1698,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;-.6392,-1.518,0;.1273,-2.1602,0;-.5771,-2.2224,0;4.312,4.8794,0;3.5474,4.2349,0;3.6075,4.9394,0;4.495,6.3179,0;5.4794,6.4938,0;4.6708,5.3335,0;5.6552,5.5093,0;4.1919,3.4703,0;4.4885,11.6604,0;3.6359,11.5081,0;5.8091,4.267,0;-2.0447,-.0811,0;
DuplicatesCHEMBL101279_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101279_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101279_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101279_s0_p0.sdf