ChEBI2535_p0 (649) |
Formula | C28H36N2O5 |
MW | 480.6 |
InChIKey | RVJBPTBCDSPZDC-UHFFFAOYNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 71 |
Number_Heavy_Atoms | 35 |
Number_Rings | 5 |
Number_Bonds | 75 |
Rotat_Bonds | 8 |
Unbranched_Chain | 2 |
Chiral_Centers | 3 |
ONatoms | 7 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.3 |
logP | 3.8779 |
PSA | 83.75 |
MR | 144.899 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -143.73064 |
PM7_Total_Energy_ev | -5772.83445 |
PM7_Electronic_Energy_ev | -56243.10497 |
PM7_Dipole_Debye | 4.79019 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.615 |
PM7_LUMO_Energy_ev | -0.421 |
PM7_COSMO_Area_square_ang | 484.1 |
PM7_COSMO_Volue_cubic_ang | 584.24 |
PM7_Electron_Affinity_ev | 0.421 |
PM7_Ionization_Energy_ev | 8.615 |
PM7_Energy_Gap_ev | 8.194 |
PM7_Global_Hardness_ev | 4.097 |
PM7_Global_Softness_ev | 0.24408103490358798 |
PM7_Chemical_Potential_ev | -4.518 |
PM7_Electronigativity_ev | 4.518 |
PM7_Back_Donation_Energy_ev | -1.02425 |
PM7_Electrophilicity_ev | 2.4911305833536734 |
OPENEYE_Name | (2~{R},3~{R},5~{R},11~{b}~{S})-3-ethyl-2-[(6-hydroxy-7-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-8-ol |
SMILES | c1c2c(cc(c1OC)O)CCN=C2CC3CC4c5cc(c(c(c5CCN4CC3CC)O)OC)OC |
Canonical_SMILES | CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1CC1=NCCc2c1cc(OC)c(c2)O)cc(c(c3O)OC)OC |
InChI | 1/C28H36N2O5/c1-5-16-15-30-9-7-19-21(14-26(34-3)28(35-4)27(19)32)23(30)11-18(16)10-22-20-13-25(33-2)24(31)12-17(20)6-8-29-22/h12-14,16,18,23,31-32H,5-11,15H2,1-4H3 |
InChI_3D | 1S/C28H36N2O5/c1-5-16-15-30-9-7-19-21(14-26(34-3)28(35-4)27(19)32)23(30)11-18(16)10-22-20-13-25(33-2)24(31)12-17(20)6-8-29-22/h12-14,16,18,23,31-32H,5-11,15H2,1-4H3/t16-,18-,23-/m0/s1 |
AuxInfo | 1/0/N:23,24,25,26,28,14,15,17,18,27,16,2,1,3,19,22,5,21,7,4,6,13,20,9,8,10,11,12,29,30,31,32,33,34,35/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;d3;s6;s1;s2d8;s3;d7;d10s11;s4;s5;s7;;s14;s15;;s6s16;s16;s19s21;;;;;s13s21;s22s23;d13s17;s18s19s20;s9;s11;s8s24;s10s25;s12s26;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s31;s32;/rC:6.5109,-3.4872,0;8.4065,-4.1787,0;1.5058,-.8814,0;7.288,-2.8439,0;8.2344,-3.1937,0;2.0078,-.0133,0;1.5098,.8605,0;6.6912,-4.4798,0;7.639,-4.8256,0;.4981,-.8737,0;.5098,.866,0;;7.1135,-1.8529,0;9.0061,-2.5525,0;2.0203,1.7335,0;3.5212,-.8973,0;8.8387,-1.5584,0;3.0288,1.7326,0;4.5383,.8534,0;3.0202,-.024,0;4.5328,-.9029,0;5.0414,-.0275,0;7.1551,1.7317,0;6.1024,-6.1087,0;.4868,-2.6057,0;-1.506,-.8556,0;6.1751,-1.5075,0;6.3865,1.092,0;7.8926,-1.2086,0;3.5288,.8513,0;7.8134,-5.8102,0;.0159,1.7355,0;5.9266,-5.1243,0;-.0076,-1.7364,0;-1,.007,0;6.0412,-3.3158,0;8.8764,-4.3496,0;1.754,-1.3155,0;9.4771,-2.3847,0;9.2536,-2.987,0;1.5511,1.9064,0;2.1083,2.2257,0;3.6058,-1.3901,0;3.0507,-1.0666,0;8.9285,-1.0665,0;9.3387,-1.5618,0;2.9435,2.2253,0;3.4996,1.9011,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;4.4437,-1.3949,0;5.4233,-.3502,0;6.8353,2.116,0;7.475,1.3473,0;7.5394,2.0515,0;6.5946,-6.0208,0;5.6102,-6.1966,0;6.1903,-6.6009,0;.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;8.2833,-5.9809,0;-.4841,1.739,0; |
Duplicates | ChEBI2535_p0 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2535_p0.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2535_p0.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2535_p0.sdf |