CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194815 (2537453)

Formula C₂₈H₄₂O₃

MW 426.64

InChIKey TXHYXBQRTVCGCM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 5.7688

PSA 57.53

MR 128.874

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.52674

PM7_Total_Energy_ev -4892.75422

PM7_Electronic_Energy_ev -49409.47385

PM7_Dipole_Debye 5.51892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -0.112

PM7_COSMO_Area_square_ang 445.1

PM7_COSMO_Volue_cubic_ang 572.77

PM7_Electron_Affinity_ev 0.112

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 8.612

PM7_Global_Hardness_ev 4.306

PM7_Global_Softness_ev 0.2322340919647004

PM7_Chemical_Potential_ev -4.418

PM7_Electronigativity_ev 4.418

PM7_Back_Donation_Energy_ev -1.0765

PM7_Electrophilicity_ev 2.2664565722248025

OPENEYE_Name (3~{S},5~{R},9~{S},10~{R},13~{S},14~{S},17~{Z})-3,5-dihydroxy-10,13-dimethyl-17-[(~{E},4~{R})-1,4,5-trimethylhex-2-enylidene]-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-6-one

SMILES C1=C2C3CCC(=C(C=CC(C)C(C)C)C)C3(CCC2C4(CCC(CC4(C1=O)O)O)C)C

Canonical_SMILES O[C@H]1CC[C@]2([C@@](C1)(O)C(=O)C=C1[C@@H]2CC[C@]2([C@H]1CC/C/2=C(/C=C/[C@@H](C(C)C)C)C)C)C

InChI 1/C28H42O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-18,20,23-24,29,31H,9-14,16H2,1-6H3

InChI_3D 1S/C28H42O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-18,20,23-24,29,31H,9-14,16H2,1-6H3/b8-7+,22-19-/t18-,20-,23-,24-,26+,27+,28-/m0/s1

AuxInfo 1/0/N:25,26,24,21,22,23,6,5,8,9,11,10,12,13,1,14,28,27,7,17,2,4,15,16,3,19,20,18,30,29,31/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;w4s5;s4;s8;;;s10;s11;;s2s9;s2s10;s11s14;s3s14;s4s12s15;s13s16s18;s7;s19;s20;;;;s6s24;s25s26s27;d3;s17;s18;s1;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s30;s31;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;5.2187,3.0279,0;6.0844,5.278,0;6.9505,4.7782,0;5.2184,4.7779,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;;1.7371,0,0;4.349,2.5184,0;1.7358,1.0056,0;4.3523,5.2778,0;5.2163,2.0206,0;2.6037,.5088,0;7.3163,6.1443,0;9.1825,4.9125,0;8.8167,3.5464,0;7.8164,5.2783,0;8.3166,4.4124,0;2.6036,-1.4989,0;-.5953,-1.6456,0;.8716,.501,0;3.9075,-.2483,0;6.0843,5.778,0;6.9505,4.2782,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;-.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;1.1888,-.8812,0;.5468,-.881,0;3.9151,1.7591,0;3.0337,1.7632,0;-.4925,.0863,0;4.1024,4.8447,0;4.6022,5.7108,0;3.9193,5.5277,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;6.8833,5.8942,0;7.7492,6.3943,0;7.0662,6.5772,0;8.9324,5.3455,0;9.4326,4.4795,0;9.6155,5.1626,0;9.2497,3.7965,0;8.3837,3.2964,0;9.0668,3.1135,0;8.2494,5.5284,0;7.8836,4.1623,0;-1.0876,-1.7334,0;.4383,.2515,0;

Duplicates CHEMBL5194815

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194815.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194815.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194815.sdf

Formula	C₂₈H₄₂O₃
MW	426.64
InChIKey	TXHYXBQRTVCGCM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	5.7688
PSA	57.53
MR	128.874
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.52674
PM7_Total_Energy_ev	-4892.75422
PM7_Electronic_Energy_ev	-49409.47385
PM7_Dipole_Debye	5.51892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-0.112
PM7_COSMO_Area_square_ang	445.1
PM7_COSMO_Volue_cubic_ang	572.77
PM7_Electron_Affinity_ev	0.112
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	8.612
PM7_Global_Hardness_ev	4.306
PM7_Global_Softness_ev	0.2322340919647004
PM7_Chemical_Potential_ev	-4.418
PM7_Electronigativity_ev	4.418
PM7_Back_Donation_Energy_ev	-1.0765
PM7_Electrophilicity_ev	2.2664565722248025
OPENEYE_Name	(3~{S},5~{R},9~{S},10~{R},13~{S},14~{S},17~{Z})-3,5-dihydroxy-10,13-dimethyl-17-[(~{E},4~{R})-1,4,5-trimethylhex-2-enylidene]-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-6-one
SMILES	C1=C2C3CCC(=C(C=CC(C)C(C)C)C)C3(CCC2C4(CCC(CC4(C1=O)O)O)C)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@@](C1)(O)C(=O)C=C1[C@@H]2CC[C@]2([C@H]1CC/C/2=C(/C=C/[C@@H](C(C)C)C)C)C)C
InChI	1/C28H42O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-18,20,23-24,29,31H,9-14,16H2,1-6H3
InChI_3D	1S/C28H42O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-18,20,23-24,29,31H,9-14,16H2,1-6H3/b8-7+,22-19-/t18-,20-,23-,24-,26+,27+,28-/m0/s1
AuxInfo	1/0/N:25,26,24,21,22,23,6,5,8,9,11,10,12,13,1,14,28,27,7,17,2,4,15,16,3,19,20,18,30,29,31/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;w4s5;s4;s8;;;s10;s11;;s2s9;s2s10;s11s14;s3s14;s4s12s15;s13s16s18;s7;s19;s20;;;;s6s24;s25s26s27;d3;s17;s18;s1;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s30;s31;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;5.2187,3.0279,0;6.0844,5.278,0;6.9505,4.7782,0;5.2184,4.7779,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;;1.7371,0,0;4.349,2.5184,0;1.7358,1.0056,0;4.3523,5.2778,0;5.2163,2.0206,0;2.6037,.5088,0;7.3163,6.1443,0;9.1825,4.9125,0;8.8167,3.5464,0;7.8164,5.2783,0;8.3166,4.4124,0;2.6036,-1.4989,0;-.5953,-1.6456,0;.8716,.501,0;3.9075,-.2483,0;6.0843,5.778,0;6.9505,4.2782,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;-.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;1.1888,-.8812,0;.5468,-.881,0;3.9151,1.7591,0;3.0337,1.7632,0;-.4925,.0863,0;4.1024,4.8447,0;4.6022,5.7108,0;3.9193,5.5277,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;6.8833,5.8942,0;7.7492,6.3943,0;7.0662,6.5772,0;8.9324,5.3455,0;9.4326,4.4795,0;9.6155,5.1626,0;9.2497,3.7965,0;8.3837,3.2964,0;9.0668,3.1135,0;8.2494,5.5284,0;7.8836,4.1623,0;-1.0876,-1.7334,0;.4383,.2515,0;
Duplicates	CHEMBL5194815
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194815.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194815.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194815.sdf