CompChem-Database: details for selected entry

DB13484 (11242)

FormulaC24H32O2
MW352.52
InChIKeyIUVKMZGDUIUOCP-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms58
Number_Heavy_Atoms26
Number_Rings5
Number_Bonds62
Rotat_Bonds2
Unbranched_Chain1
Chiral_Centers6
ONatoms2
HB_Donor0
HB_Acceptor1
OpenEye_HB_Donors0
OpenEye_HB_Acceptors1
Lipinski_HB_Donors0
Lipinski_HB_Acceptors2
Lipinski_Violations1
XLogP30
XLogP5.14
logP5.7473
PSA26.3
MR106.255
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-67.07638
PM7_Total_Energy_ev-3970.31158
PM7_Electronic_Energy_ev-36098.51906
PM7_Dipole_Debye5.34492
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.816
PM7_LUMO_Energy_ev-0.443
PM7_COSMO_Area_square_ang372.23
PM7_COSMO_Volue_cubic_ang458.12
PM7_Electron_Affinity_ev0.443
PM7_Ionization_Energy_ev8.816
PM7_Energy_Gap_ev8.373
PM7_Global_Hardness_ev4.1865
PM7_Global_Softness_ev0.23886301206258212
PM7_Chemical_Potential_ev-4.6295
PM7_Electronigativity_ev4.6295
PM7_Back_Donation_Energy_ev-1.046625
PM7_Electrophilicity_ev2.559688313627135
OPENEYE_Name(8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-17-(cyclopenten-1-yloxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC1=CC2(C(=CC1=O)CCC3C2CCC4(C3CCC4OC5=CCCC5)C)C
Canonical_SMILESO=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC1=CCCC1)C)C
InChI1/C24H32O2/c1-23-13-11-17(25)15-16(23)7-8-19-20-9-10-22(26-18-5-3-4-6-18)24(20,2)14-12-21(19)23/h5,11,13,15,19-22H,3-4,6-10,12,14H2,1-2H3
InChI_3D1S/C24H32O2/c1-23-13-11-17(25)15-16(23)7-8-19-20-9-10-22(26-18-5-3-4-6-18)24(20,2)14-12-21(19)23/h5,11,13,15,19-22H,3-4,6-10,12,14H2,1-2H3/t19-,20-,21-,22-,23-,24-/m0/s1
AuxInfo1/0/N:23,24,8,11,4,10,9,12,13,15,1,14,3,16,2,5,7,6,17,19,18,20,21,22,25,26/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;d4;s1s2;s4;s5;s6;s8s10;s9;;;s13;s14;s12;s14s17;s13s17;s15;s3s5s18;s16s19s20;s21;s22;d7;s6s20;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;5.3924,5.5859,0;1.7371,0,0;4.4308,5.3064,0;;5.4261,6.5869,0;2.6037,-.4989,0;3.8708,6.135,0;4.4811,6.9275,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;4.0908,4.366,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;5.7871,5.279,0;5.5458,7.0724,0;5.9214,6.5183,0;2.9249,-.8821,0;2.2824,-.882,0;3.4887,5.8125,0;3.5094,6.4805,0;4.0556,7.19,0;4.6983,7.3778,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;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;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;
DuplicatesDB13484
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13484.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13484.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13484.sdf