CHEMBL100366_s0_p7 (390) |
Formula | C20H22N3O3 |
MW | 352.41 |
InChIKey | RNBMJTUDVDLVNT-QIGYAGDQNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 48 |
Number_Heavy_Atoms | 26 |
Number_Rings | 4 |
Number_Bonds | 51 |
Rotat_Bonds | 5 |
Unbranched_Chain | 2 |
Chiral_Centers | 2 |
ONatoms | 6 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.07 |
logP | 4.1192 |
PSA | 63.08 |
MR | 107.703 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 82.34247 |
PM7_Total_Energy_ev | -4191.47611 |
PM7_Electronic_Energy_ev | -33863.59679 |
PM7_Dipole_Debye | 12.09845 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.028 |
PM7_LUMO_Energy_ev | -3.705 |
PM7_COSMO_Area_square_ang | 360.06 |
PM7_COSMO_Volue_cubic_ang | 422.75 |
PM7_Electron_Affinity_ev | 3.705 |
PM7_Ionization_Energy_ev | 11.028 |
PM7_Energy_Gap_ev | 7.323 |
PM7_Global_Hardness_ev | 3.6615 |
PM7_Global_Softness_ev | 0.27311211252219036 |
PM7_Chemical_Potential_ev | -7.3665 |
PM7_Electronigativity_ev | 7.3665 |
PM7_Back_Donation_Energy_ev | -0.915375 |
PM7_Electrophilicity_ev | 7.41025839819746 |
OPENEYE_Name | [(3~{S},3~{a}~{S},8~{b}~{S})-4-formyl-3,8~{b}-dimethyl-1,2,3,3~{a}-tetrahydropyrrolo[2,3-b]indol-3-ium-7-yl] ~{N}-phenylcarbamate |
SMILES | c1ccc(cc1)NC(=O)Oc2ccc3c(c2)C4(CC[NH+](C4N3C=O)C)C |
Canonical_SMILES | O=CN1c2ccc(cc2[C@]2([C@@H]1[N@@H+](C)CC2)C)OC(=O)Nc1ccccc1 |
InChI | 1/C20H21N3O3/c1-20-10-11-22(2)18(20)23(13-24)17-9-8-15(12-16(17)20)26-19(25)21-14-6-4-3-5-7-14/h3-9,12-13,18H,10-11H2,1-2H3,(H,21,25)/p+1/fC20H22N3O3/h21-22H/q+1 |
InChI_3D | 1S/C20H21N3O3/c1-20-10-11-22(2)18(20)23(13-24)17-9-8-15(12-16(17)20)26-19(25)21-14-6-4-3-5-7-14/h3-9,12-13,18H,10-11H2,1-2H3,(H,21,25)/p+1/t18-,20+/m1/s1 |
AuxInfo | 1/1/N:19,20,1,2,3,5,6,7,4,15,16,8,13,11,12,9,10,17,14,18,23,22,21,24,25,26/E:(4,5)(6,7)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s8;s4d9;d5s6;s7d8;;;;s15;;s9s15s17;s18;;s10s13s17;s16s17s20;s11s14;d13;d14;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s23;s22;/rC:-5.2027,.014,0;-5.203,1.014,0;-4.3394,-.4908,0;.8635,-.5043,0;-4.3311,1.5144,0;-3.4676,.0095,0;;.8736,1.5067,0;1.7426,.9967,0;1.7415,-.0079,0;-3.459,1.0146,0;.0051,1.0055,0;3.0051,-1.2706,0;-1.7269,1.0101,0;3.2838,2.1191,0;4.2379,1.8138,0;3.2908,.4981,0;2.6984,1.3061,0;2.1093,2.1142,0;4.4543,-.1654,0;2.6967,-.3194,0;4.2422,.8118,0;-2.5917,1.5123,0;2.3356,-2.0134,0;-1.7296,.0101,0;-.8596,1.5078,0;-5.6364,-.2348,0;-5.6357,1.2646,0;-4.3415,-.9908,0;.86,-1.0043,0;-4.3313,2.0144,0;-3.036,-.2429,0;-.4343,-.2478,0;.8754,2.0067,0;3.4942,-1.3749,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;4.7354,1.7637,0;3.4432,.9743,0;1.7053,1.8197,0;2.5134,2.4087,0;1.8148,2.5182,0;4.943,-.0594,0;3.9657,-.2715,0;4.5604,-.6541,0;-2.5903,2.0123,0;4.7392,.8662,0; |
Duplicates | CHEMBL100366_s0_p7;CHEMBL1243203_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100366_s0_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100366_s0_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100366_s0_p7.sdf |