CHEMBL100245 (266) |
Formula | C24H40O2 |
MW | 360.58 |
InChIKey | GRVOAMBHUWXGTO-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 66 |
Number_Heavy_Atoms | 26 |
Number_Rings | 4 |
Number_Bonds | 69 |
Rotat_Bonds | 2 |
Unbranched_Chain | 1 |
Chiral_Centers | 8 |
ONatoms | 2 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 6.16 |
logP | 5.6214 |
PSA | 37.3 |
MR | 109.348 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -137.23745 |
PM7_Total_Energy_ev | -4079.83514 |
PM7_Electronic_Energy_ev | -41229.11161 |
PM7_Dipole_Debye | 4.47067 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.787 |
PM7_LUMO_Energy_ev | 0.903 |
PM7_COSMO_Area_square_ang | 365.75 |
PM7_COSMO_Volue_cubic_ang | 486.71 |
PM7_Electron_Affinity_ev | -0.903 |
PM7_Ionization_Energy_ev | 9.787 |
PM7_Energy_Gap_ev | 10.69 |
PM7_Global_Hardness_ev | 5.345 |
PM7_Global_Softness_ev | 0.18709073900841908 |
PM7_Chemical_Potential_ev | -4.442 |
PM7_Electronigativity_ev | 4.442 |
PM7_Back_Donation_Energy_ev | -1.33625 |
PM7_Electrophilicity_ev | 1.845777736202058 |
OPENEYE_Name | 1-[(3~{S},5~{R},8~{R},9~{R},10~{R},13~{R},14~{R},17~{S})-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]ethanone |
SMILES | C(=O)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)O)C)C)C)C |
Canonical_SMILES | CC(=O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C |
InChI | 1/C24H40O2/c1-15(25)16-9-13-23(5)17(16)7-8-19-22(4)12-11-20(26)21(2,3)18(22)10-14-24(19,23)6/h16-20,26H,7-14H2,1-6H3 |
InChI_3D | 1S/C24H40O2/c1-15(25)16-9-13-23(5)17(16)7-8-19-22(4)12-11-20(26)21(2,3)18(22)10-14-24(19,23)6/h16-20,26H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,22+,23-,24-/m1/s1 |
AuxInfo | 1/0/N:19,23,24,21,20,22,3,4,2,5,6,9,7,8,1,10,11,13,12,14,18,16,15,17,25,26/E:(2,3)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2;s5;s6;s1s2;s3s10;s4;s5;s6;s7s11;s9s12s13;s8s12s15;s13s14;s1;s15;s16;s17;s18;s18;d1;s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;/rC:6.3461,4.3663,0;6.0928,2.5162,0;3.4743,3.0237,0;2.5967,2.5196,0;2.6037,-.4989,0;0,1.0056,0;6.0915,1.5061,0;3.4748,.0023,0;.8679,1.5135,0;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;1.7371,0,0;;4.3477,1.5084,0;1.7358,1.0056,0;3.4759,1.0071,0;.8679,-.4977,0;6.0059,5.3067,0;4.605,.5421,0;2.6037,.5088,0;3.4769,2.0071,0;1.5096,-1.2646,0;-.256,-1.8391,0;7.3306,4.1908,0;-1.7237,.3022,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5054,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;4.8965,3.4102,0;4.7826,2.2695,0;2.1669,1.76,0;1.3044,.2505,0;-.1701,-.4702,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7768,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;2.9769,2.0076,0;3.9769,2.0066,0;3.4773,2.5071,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;-.6392,-1.518,0;.1273,-2.1602,0;-.5771,-2.2224,0;-2.0447,-.0811,0; |
Duplicates | CHEMBL100245;CHEMBL1651316 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100245.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100245.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100245.sdf |