CompChem-Database: details for selected entry

CHEMBL101594_p7 (1696)

FormulaC24H35N3O2
MW397.56
InChIKeyFJBQKVZNXMHQFT-SMANOUJJNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms64
Number_Heavy_Atoms29
Number_Rings4
Number_Bonds67
Rotat_Bonds9
Unbranched_Chain3
Chiral_Centers1
ONatoms5
HB_Donor4
HB_Acceptor1
OpenEye_HB_Donors5
OpenEye_HB_Acceptors1
Lipinski_HB_Donors4
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP3.84
logP2.8967
PSA66.3
MR126.055
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol276.29991
PM7_Total_Energy_ev-4554.7955
PM7_Electronic_Energy_ev-45063.69447
PM7_Dipole_Debye15.98312
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.106
PM7_LUMO_Energy_ev-5.923
PM7_COSMO_Area_square_ang395.08
PM7_COSMO_Volue_cubic_ang520.72
PM7_Electron_Affinity_ev5.923
PM7_Ionization_Energy_ev13.106
PM7_Energy_Gap_ev7.183
PM7_Global_Hardness_ev3.5915
PM7_Global_Softness_ev0.27843519420854795
PM7_Chemical_Potential_ev-9.5145
PM7_Electronigativity_ev9.5145
PM7_Back_Donation_Energy_ev-0.897875
PM7_Electrophilicity_ev12.602771857162745
OPENEYE_Name[(2~{S})-3-(9~{H}-carbazol-4-yloxy)-2-hydroxy-propyl]-[(1-isopropylpiperidin-1-ium-4-yl)methyl]ammonium
SMILESc1ccc2c(c1)c3c([nH]2)cccc3OCC(C[NH2+]CC4CC[NH+](CC4)C(C)C)O
Canonical_SMILESO[C@H](COc1cccc2c1c1ccccc1[nH]2)C[NH2+]C[C@@H]1CC[N@H+](CC1)C(C)C
InChI1/C24H33N3O2/c1-17(2)27-12-10-18(11-13-27)14-25-15-19(28)16-29-23-9-5-8-22-24(23)20-6-3-4-7-21(20)26-22/h3-9,17-19,25-26,28H,10-16H2,1-2H3/p+2/fC24H35N3O2/h25,27H/q+2
InChI_3D1S/C24H33N3O2/c1-17(2)27-12-10-18(11-13-27)14-25-15-19(28)16-29-23-9-5-8-22-24(23)20-6-3-4-7-21(20)26-22/h3-9,17-19,25-26,28H,10-16H2,1-2H3/p+2/t19-/m0/s1
AuxInfo1/1/N:18,19,1,2,3,4,5,6,7,13,14,15,16,20,21,22,23,17,24,8,10,11,12,9,27,25,26,28,29/E:(1,2)(10,11)(12,13)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;s13;s14;s13s14;;;s17;;;s18s19;s21s22;s10s11;s15s16s23;s20s21;s24;s12s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s28;s26;s27;/rC:.3065,-.9587,0;;4.9434,-.0258,0;1.2916,-1.175,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;8.6639,-7.6662,0;6.9295,-7.7124,0;8.6907,-8.671,0;6.9563,-8.7173,0;7.7835,-7.192,0;9.6643,-11.2568,0;8.2525,-11.174,0;6.6245,-5.8808,0;5.3,-4.3822,0;3.9755,-2.8836,0;8.9998,-10.5095,0;4.6377,-3.6329,0;2.4666,1.122,0;7.8371,-9.2017,0;5.9623,-5.1315,0;5.387,-2.9707,0;3.3132,-2.1344,0;-.0302,-1.3284,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;8.8214,-7.1916,0;9.1585,-7.7394,0;6.4395,-7.8119,0;6.747,-7.247,0;9.1804,-8.5702,0;8.876,-9.1354,0;6.796,-9.1909,0;6.4619,-8.6426,0;8.0941,-6.8002,0;10.038,-10.9246,0;9.2906,-11.5891,0;9.9965,-11.6305,0;8.5847,-11.5476,0;7.9203,-10.8003,0;7.8788,-11.5062,0;6.9992,-5.5496,0;6.2499,-6.2119,0;5.6746,-4.0511,0;4.9254,-4.7133,0;3.6009,-3.2148,0;4.3501,-2.5525,0;9.3735,-10.1773,0;4.2631,-3.9641,0;2.4659,1.622,0;6.3369,-4.8004,0;5.2876,-2.4807,0;7.5252,-9.5925,0;5.5876,-5.4626,0;
DuplicatesCHEMBL101594_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101594_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101594_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101594_p7.sdf