ChEBI1720 (384) |
Formula | C28H46O3 |
MW | 430.67 |
InChIKey | FXBZYWGMTFSORP-SREBMQDQNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 77 |
Number_Heavy_Atoms | 31 |
Number_Rings | 4 |
Number_Bonds | 80 |
Rotat_Bonds | 8 |
Unbranched_Chain | 3 |
Chiral_Centers | 9 |
ONatoms | 3 |
HB_Donor | 2 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 6.78 |
logP | 6.6994 |
PSA | 57.53 |
MR | 130.194 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -202.16572 |
PM7_Total_Energy_ev | -4948.49455 |
PM7_Electronic_Energy_ev | -50291.78103 |
PM7_Dipole_Debye | 3.4018 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.199 |
PM7_LUMO_Energy_ev | 0.958 |
PM7_COSMO_Area_square_ang | 459.03 |
PM7_COSMO_Volue_cubic_ang | 586.78 |
PM7_Electron_Affinity_ev | -0.958 |
PM7_Ionization_Energy_ev | 9.199 |
PM7_Energy_Gap_ev | 10.157 |
PM7_Global_Hardness_ev | 5.0785 |
PM7_Global_Softness_ev | 0.19690853598503494 |
PM7_Chemical_Potential_ev | -4.1205 |
PM7_Electronigativity_ev | 4.1205 |
PM7_Back_Donation_Energy_ev | -1.269625 |
PM7_Electrophilicity_ev | 1.6716077828098848 |
OPENEYE_Name | (3~{S},4~{S},5~{S},9~{R},10~{S},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-4-carboxylic acid |
SMILES | C1=C2C3CCC(C3(CCC2C4(CCC(C(C4C1)C(=O)O)O)C)C)C(C)CCCC(C)C |
Canonical_SMILES | CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C(=O)O)O)C)C |
InChI | 1/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h9,17-18,20-25,29H,6-8,10-16H2,1-5H3,(H,30,31)/f/h30H |
InChI_3D | 1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h9,17-18,20-25,29H,6-8,10-16H2,1-5H3,(H,30,31)/t18-,20-,21+,22+,23+,24+,25+,27-,28-/m1/s1 |
AuxInfo | 1/1/N:22,23,21,20,19,24,26,25,1,4,7,5,6,8,9,10,28,27,2,15,11,12,14,16,13,3,18,17,31,29,30/E:(1,2)(30,31)/F:22,23,21,20,19,24,26,25,1,4,7,5,6,8,9,10,28,27,2,15,11,12,14,16,13,3,18,17,31,30,29/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s5;;s6;s8;s2s5;s2s6;s3;s4s13;s7;s8s13;s10s12s14;s9s11s15;s17;s18;;;;;s24;s24;s15s21s25;s22s23s26;d3;s3;s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s30;s31;/rC:3.4748,.0023,0;3.4759,1.0071,0;1.9909,-1.8399,0;2.6037,-.4989,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;4.3477,1.5084,0;2.6012,1.5123,0;.8679,-.4977,0;1.7371,0,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;4.8555,5.0105,0;.7483,6.78,0;.8684,8.1891,0;2.8019,5.8952,0;3.4464,5.1306,0;2.1574,6.6598,0;4.0908,4.366,0;1.5129,7.4244,0;2.9759,-1.6676,0;1.6475,-2.7791,0;-.5953,-1.6456,0;3.9075,-.2483,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.9151,1.7591,0;3.0337,1.7632,0;.5468,-.881,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;1.0705,6.3976,0;.426,7.1623,0;.366,6.4577,0;.4861,7.8668,0;1.2507,8.5113,0;.5462,8.5714,0;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;1.7751,6.3376,0;2.5397,6.9821,0;3.7085,4.0437,0;1.8952,7.7467,0;1.9684,-3.1625,0;-1.0876,-1.7334,0; |
Duplicates | ChEBI1720 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1720.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1720.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1720.sdf |