CHEMBL100414_p7 (439) |
Formula | C27H41N3O2 |
MW | 439.64 |
InChIKey | DZVZIRACKZBQCA-DGTWZXSJNA-P |
Entry_Date | 2023-09-01 |
Net_Charge | 2 |
Number_Atoms | 73 |
Number_Heavy_Atoms | 32 |
Number_Rings | 4 |
Number_Bonds | 76 |
Rotat_Bonds | 13 |
Unbranched_Chain | 6 |
Chiral_Centers | 1 |
ONatoms | 5 |
HB_Donor | 4 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 5 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 5.28 |
logP | 4.0686 |
PSA | 66.3 |
MR | 140.476 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 262.69703 |
PM7_Total_Energy_ev | -5004.6504 |
PM7_Electronic_Energy_ev | -50714.90173 |
PM7_Dipole_Debye | 9.99456 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -13.022 |
PM7_LUMO_Energy_ev | -5.898 |
PM7_COSMO_Area_square_ang | 464.47 |
PM7_COSMO_Volue_cubic_ang | 583.75 |
PM7_Electron_Affinity_ev | 5.898 |
PM7_Ionization_Energy_ev | 13.022 |
PM7_Energy_Gap_ev | 7.124 |
PM7_Global_Hardness_ev | 3.562 |
PM7_Global_Softness_ev | 0.2807411566535654 |
PM7_Chemical_Potential_ev | -9.46 |
PM7_Electronigativity_ev | 9.46 |
PM7_Back_Donation_Energy_ev | -0.8905 |
PM7_Electrophilicity_ev | 12.561987647389108 |
OPENEYE_Name | [(2~{S})-3-(9~{H}-carbazol-4-yloxy)-2-hydroxy-propyl]-[(1-hexylpiperidin-1-ium-4-yl)methyl]ammonium |
SMILES | c1ccc2c(c1)c3c([nH]2)cccc3OCC(C[NH2+]CC4CC[NH+](CC4)CCCCCC)O |
Canonical_SMILES | CCCCCC[N@@H+]1CC[C@H](CC1)C[NH2+]C[C@@H](COc1cccc2c1c1ccccc1[nH]2)O |
InChI | 1/C27H39N3O2/c1-2-3-4-7-15-30-16-13-21(14-17-30)18-28-19-22(31)20-32-26-12-8-11-25-27(26)23-9-5-6-10-24(23)29-25/h5-6,8-12,21-22,28-29,31H,2-4,7,13-20H2,1H3/p+2/fC27H41N3O2/h28,30H/q+2 |
InChI_3D | 1S/C27H39N3O2/c1-2-3-4-7-15-30-16-13-21(14-17-30)18-28-19-22(31)20-32-26-12-8-11-25-27(26)23-9-5-6-10-24(23)29-25/h5-6,8-12,21-22,28-29,31H,2-4,7,13-20H2,1H3/p+2/t22-/m0/s1 |
AuxInfo | 1/1/N:18,20,21,22,1,2,23,3,4,5,6,7,13,14,24,15,16,19,25,26,17,27,8,10,11,12,9,30,28,29,31,32/E:(13,14)(16,17)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;s13;s14;s13s14;;s17;s18;s20;s21;s22;s23;;;s25s26;s10s11;s15s16s24;s19s25;s27;s12s26;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s30;s31;s29;s30;/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;12.3221,-14.2462,0;6.6245,-5.8808,0;11.6577,-13.4988,0;10.9932,-12.7515,0;10.3287,-12.0042,0;9.6643,-11.2568,0;8.9998,-10.5095,0;5.3,-4.3822,0;3.9755,-2.8836,0;4.6377,-3.6329,0;2.4666,1.122,0;7.8371,-9.2017,0;5.9623,-5.1315,0;3.8885,-4.2952,0;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;8.0942,-6.8002,0;12.6958,-13.9139,0;11.9484,-14.5784,0;12.6543,-14.6198,0;6.2499,-6.2119,0;6.9992,-5.5496,0;11.284,-13.8311,0;12.0313,-13.1666,0;10.6195,-13.0837,0;11.3669,-12.4193,0;9.9551,-12.3364,0;10.7024,-11.6719,0;9.2906,-11.5891,0;10.038,-10.9246,0;8.6262,-10.8417,0;9.3735,-10.1773,0;5.6746,-4.0511,0;4.9254,-4.7133,0;3.6009,-3.2148,0;4.3501,-2.5525,0;5.0124,-3.3018,0;2.4659,1.622,0;5.5876,-5.4626,0;3.9879,-4.7852,0;7.5252,-9.5925,0;6.3369,-4.8004,0; |
Duplicates | CHEMBL100414_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100414_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100414_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100414_p7.sdf |