CompChem-Database: details for selected entry

ChEBI1720 (384)

FormulaC28H46O3
MW430.67
InChIKeyFXBZYWGMTFSORP-SREBMQDQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms77
Number_Heavy_Atoms31
Number_Rings4
Number_Bonds80
Rotat_Bonds8
Unbranched_Chain3
Chiral_Centers9
ONatoms3
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors2
OpenEye_HB_Acceptors2
Lipinski_HB_Donors2
Lipinski_HB_Acceptors3
Lipinski_Violations1
XLogP30
XLogP6.78
logP6.6994
PSA57.53
MR130.194
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-202.16572
PM7_Total_Energy_ev-4948.49455
PM7_Electronic_Energy_ev-50291.78103
PM7_Dipole_Debye3.4018
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.199
PM7_LUMO_Energy_ev0.958
PM7_COSMO_Area_square_ang459.03
PM7_COSMO_Volue_cubic_ang586.78
PM7_Electron_Affinity_ev-0.958
PM7_Ionization_Energy_ev9.199
PM7_Energy_Gap_ev10.157
PM7_Global_Hardness_ev5.0785
PM7_Global_Softness_ev0.19690853598503494
PM7_Chemical_Potential_ev-4.1205
PM7_Electronigativity_ev4.1205
PM7_Back_Donation_Energy_ev-1.269625
PM7_Electrophilicity_ev1.6716077828098848
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
SMILESC1=C2C3CCC(C3(CCC2C4(CCC(C(C4C1)C(=O)O)O)C)C)C(C)CCCC(C)C
Canonical_SMILESCC(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
InChI1/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_3D1S/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
AuxInfo1/1/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;
DuplicatesChEBI1720
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