CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185618 (2527418)

Formula C₂₈H₄₂O₄

MW 442.64

InChIKey HTHKCCPBBFAGKR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 4.7396

PSA 77.76

MR 130.035

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.275

PM7_Total_Energy_ev -5188.15043

PM7_Electronic_Energy_ev -52259.28397

PM7_Dipole_Debye 3.79822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.949

PM7_LUMO_Energy_ev -0.126

PM7_COSMO_Area_square_ang 453.35

PM7_COSMO_Volue_cubic_ang 582.27

PM7_Electron_Affinity_ev 0.126

PM7_Ionization_Energy_ev 8.949

PM7_Energy_Gap_ev 8.823

PM7_Global_Hardness_ev 4.4115

PM7_Global_Softness_ev 0.22668026748271564

PM7_Chemical_Potential_ev -4.5375

PM7_Electronigativity_ev 4.5375

PM7_Back_Donation_Energy_ev -1.102875

PM7_Electrophilicity_ev 2.3335493879632776

OPENEYE_Name (3~{S},5~{R},9~{S},10~{R},13~{S},14~{S},16~{R},17~{E})-3,5,16-trihydroxy-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=C2C(CCC3(C2CC(C3=C(C=CC(C)C(C)C)C)O)C)C4(CCC(CC4(C1=O)O)O)C

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

InChI 1/C28H42O4/c1-16(2)17(3)7-8-18(4)25-23(30)14-22-20-13-24(31)28(32)15-19(29)9-12-27(28,6)21(20)10-11-26(22,25)5/h7-8,13,16-17,19,21-23,29-30,32H,9-12,14-15H2,1-6H3

InChI_3D 1S/C28H42O4/c1-16(2)17(3)7-8-18(4)25-23(30)14-22-20-13-24(31)28(32)15-19(29)9-12-27(28,6)21(20)10-11-26(22,25)5/h7-8,13,16-17,19,21-23,29-30,32H,9-12,14-15H2,1-6H3/b8-7+,25-18-/t17-,19-,21-,22-,23+,26-,27+,28-/m0/s1

AuxInfo 1/0/N:25,26,24,21,22,23,6,5,9,8,10,11,1,12,13,28,27,7,17,2,14,15,16,3,4,19,20,18,31,30,29,32/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;w4s5;;;s8;s9;;;s2s8;s2s12;s4s12;s9s13;s3s13;s4s10s15;s11s14s18;s7;s19;s20;;;;s6s24;s25s26s27;d3;s16;s17;s18;s1;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s32;/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;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;6.0915,1.5061,0;.8679,-.4977,0;2.6012,1.5123,0;4.3477,1.5084,0;6.0928,2.5162,0;;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;7.8153,2.2074,0;-.5953,-1.6456,0;.8716,.501,0;3.9075,-.2483,0;6.0843,5.778,0;6.9505,4.2782,0;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;6.5915,1.5054,0;6.0908,1.0061,0;1.1888,-.8812,0;.5468,-.881,0;3.0337,1.7632,0;3.9151,1.7591,0;6.2659,2.9853,0;-.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;7.985,1.737,0;-1.0876,-1.7334,0;.4383,.2515,0;

Duplicates CHEMBL5185618

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185618.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185618.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185618.sdf

Formula	C₂₈H₄₂O₄
MW	442.64
InChIKey	HTHKCCPBBFAGKR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	4.7396
PSA	77.76
MR	130.035
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.275
PM7_Total_Energy_ev	-5188.15043
PM7_Electronic_Energy_ev	-52259.28397
PM7_Dipole_Debye	3.79822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.949
PM7_LUMO_Energy_ev	-0.126
PM7_COSMO_Area_square_ang	453.35
PM7_COSMO_Volue_cubic_ang	582.27
PM7_Electron_Affinity_ev	0.126
PM7_Ionization_Energy_ev	8.949
PM7_Energy_Gap_ev	8.823
PM7_Global_Hardness_ev	4.4115
PM7_Global_Softness_ev	0.22668026748271564
PM7_Chemical_Potential_ev	-4.5375
PM7_Electronigativity_ev	4.5375
PM7_Back_Donation_Energy_ev	-1.102875
PM7_Electrophilicity_ev	2.3335493879632776
OPENEYE_Name	(3~{S},5~{R},9~{S},10~{R},13~{S},14~{S},16~{R},17~{E})-3,5,16-trihydroxy-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=C2C(CCC3(C2CC(C3=C(C=CC(C)C(C)C)C)O)C)C4(CCC(CC4(C1=O)O)O)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@@](C1)(O)C(=O)C=C1[C@@H]2CC[C@]2([C@H]1C[C@H](/C/2=C(/C=C/[C@@H](C(C)C)C)C)O)C)C
InChI	1/C28H42O4/c1-16(2)17(3)7-8-18(4)25-23(30)14-22-20-13-24(31)28(32)15-19(29)9-12-27(28,6)21(20)10-11-26(22,25)5/h7-8,13,16-17,19,21-23,29-30,32H,9-12,14-15H2,1-6H3
InChI_3D	1S/C28H42O4/c1-16(2)17(3)7-8-18(4)25-23(30)14-22-20-13-24(31)28(32)15-19(29)9-12-27(28,6)21(20)10-11-26(22,25)5/h7-8,13,16-17,19,21-23,29-30,32H,9-12,14-15H2,1-6H3/b8-7+,25-18-/t17-,19-,21-,22-,23+,26-,27+,28-/m0/s1
AuxInfo	1/0/N:25,26,24,21,22,23,6,5,9,8,10,11,1,12,13,28,27,7,17,2,14,15,16,3,4,19,20,18,31,30,29,32/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;w4s5;;;s8;s9;;;s2s8;s2s12;s4s12;s9s13;s3s13;s4s10s15;s11s14s18;s7;s19;s20;;;;s6s24;s25s26s27;d3;s16;s17;s18;s1;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s32;/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;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;6.0915,1.5061,0;.8679,-.4977,0;2.6012,1.5123,0;4.3477,1.5084,0;6.0928,2.5162,0;;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;7.8153,2.2074,0;-.5953,-1.6456,0;.8716,.501,0;3.9075,-.2483,0;6.0843,5.778,0;6.9505,4.2782,0;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;6.5915,1.5054,0;6.0908,1.0061,0;1.1888,-.8812,0;.5468,-.881,0;3.0337,1.7632,0;3.9151,1.7591,0;6.2659,2.9853,0;-.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;7.985,1.737,0;-1.0876,-1.7334,0;.4383,.2515,0;
Duplicates	CHEMBL5185618
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185618.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185618.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185618.sdf