ChEBI2536_p7 (652) |
Formula | C29H39N3O3 |
MW | 477.65 |
InChIKey | BZIKDLPHKDIUHH-DKDKIIMANA-P |
Entry_Date | 2023-11-01 |
Net_Charge | 2 |
Number_Atoms | 74 |
Number_Heavy_Atoms | 35 |
Number_Rings | 6 |
Number_Bonds | 79 |
Rotat_Bonds | 6 |
Unbranched_Chain | 2 |
Chiral_Centers | 4 |
ONatoms | 6 |
HB_Donor | 4 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 5 |
OpenEye_HB_Acceptors | 0 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.37 |
logP | 5.8082 |
PSA | 75.53 |
MR | 149.872 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 264.28583 |
PM7_Total_Energy_ev | -5517.75293 |
PM7_Electronic_Energy_ev | -55552.54855 |
PM7_Dipole_Debye | 10.96115 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -13.169 |
PM7_LUMO_Energy_ev | -5.683 |
PM7_COSMO_Area_square_ang | 496.29 |
PM7_COSMO_Volue_cubic_ang | 594.09 |
PM7_Electron_Affinity_ev | 5.683 |
PM7_Ionization_Energy_ev | 13.169 |
PM7_Energy_Gap_ev | 7.486 |
PM7_Global_Hardness_ev | 3.743 |
PM7_Global_Softness_ev | 0.2671653753673524 |
PM7_Chemical_Potential_ev | -9.426 |
PM7_Electronigativity_ev | 9.426 |
PM7_Back_Donation_Energy_ev | -0.93575 |
PM7_Electrophilicity_ev | 11.868751803366283 |
OPENEYE_Name | (2~{S},3~{R},5~{R},11~{b}~{S})-3-ethyl-9,10-dimethoxy-2-[[(1~{R})-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indol-2-ium-1-yl]methyl]-1,2,3,4,5,6,7,11~{b}-octahydrobenzo[a]quinolizin-5-ium-8-ol |
SMILES | c1ccc2c(c1)c3c([nH]2)C([NH2+]CC3)CC4CC5c6cc(c(c(c6CC[NH+]5CC4CC)O)OC)OC |
Canonical_SMILES | CC[C@H]1C[N@H+]2CCc3c([C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1c2cccc1)cc(c(c3O)OC)OC |
InChI | 1/C29H37N3O3/c1-4-17-16-32-12-10-21-22(15-26(34-2)29(35-3)28(21)33)25(32)14-18(17)13-24-27-20(9-11-30-24)19-7-5-6-8-23(19)31-27/h5-8,15,17-18,24-25,30-31,33H,4,9-14,16H2,1-3H3/p+2/fC29H39N3O3/h30,32H/q+2 |
InChI_3D | 1S/C29H37N3O3/c1-4-17-16-32-12-10-21-22(15-26(34-2)29(35-3)28(21)33)25(32)14-18(17)13-24-27-20(9-11-30-24)19-7-5-6-8-23(19)31-27/h5-8,15,17-18,24-25,30-31,33H,4,9-14,16H2,1-3H3/p+2/t17-,18-,24+,25-/m0/s1 |
AuxInfo | 1/1/N:25,26,27,29,1,2,3,4,15,16,18,19,28,17,5,20,24,23,6,8,9,7,10,22,21,11,14,12,13,31,30,32,33,34,35/F:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5;s6;s7;d4s6;s5;d9;d11s12;d8;s8;s9;;s15;s16;;s7s17;s14;s17;s20s23;;;;s22s23;s24s25;s10s14;s18s22;s19s20s21;s12;s11s26;s13s27;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s31;s33;s31;s32;/rC:6.4256,-6.1815,0;5.5031,-5.7686,0;7.2378,-5.593,0;5.4035,-4.767,0;1.5058,-.8814,0;7.1366,-4.5968,0;2.0078,-.0133,0;7.8096,-3.8504,0;1.5098,.8605,0;6.2196,-4.1809,0;.4981,-.8737,0;.5098,.866,0;;7.3135,-2.9758,0;8.8128,-3.8567,0;2.0203,1.7335,0;3.5212,-.8973,0;9.321,-2.9895,0;3.0288,1.7326,0;4.5383,.8534,0;3.0202,-.024,0;7.8173,-2.112,0;4.5328,-.9029,0;5.0414,-.0275,0;7.1551,1.7317,0;.4868,-2.6057,0;-1.506,-.8556,0;6.1751,-1.5075,0;6.3865,1.092,0;6.327,-3.1814,0;8.8187,-2.1142,0;3.5288,.8513,0;.0159,1.7355,0;-.0076,-1.7364,0;-1,.007,0;6.4771,-6.6788,0;5.0974,-6.061,0;7.6941,-5.7975,0;4.9479,-4.561,0;1.754,-1.3155,0;9.2815,-4.0308,0;8.7228,-4.3486,0;1.5511,1.9064,0;2.1083,2.2257,0;3.6058,-1.3901,0;3.0507,-1.0666,0;9.7053,-2.6697,0;9.7023,-3.3129,0;2.9435,2.2253,0;3.4996,1.9011,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;7.9056,-1.6199,0;4.4437,-1.3949,0;5.4233,-.3502,0;6.8353,2.116,0;7.475,1.3473,0;7.5394,2.0515,0;.9214,-2.3586,0;.0521,-2.8529,0;.7339,-3.0404,0;-1.9373,-.6026,0;-1.0747,-1.1086,0;-1.759,-1.2868,0;6.0023,-1.9767,0;6.3478,-1.0382,0;6.0667,1.4763,0;6.7063,.7076,0;5.9565,-2.8457,0;8.7331,-1.6216,0;-.4841,1.739,0;9.289,-1.9444,0;3.7786,.4182,0; |
Duplicates | ChEBI2536_p7 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2536_p7.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2536_p7.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2536_p7.sdf |