CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199266 (2542227)

Formula C₂₅H₃₀O₆

MW 426.51

InChIKey YJDXBOGRIUMCLZ-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.0486

PSA 89.9

MR 113.265

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.72883

PM7_Total_Energy_ev -5246.44792

PM7_Electronic_Energy_ev -51770.45464

PM7_Dipole_Debye 4.52863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.049

PM7_LUMO_Energy_ev -0.344

PM7_COSMO_Area_square_ang 371.11

PM7_COSMO_Volue_cubic_ang 507.27

PM7_Electron_Affinity_ev 0.344

PM7_Ionization_Energy_ev 10.049

PM7_Energy_Gap_ev 9.705

PM7_Global_Hardness_ev 4.8525

PM7_Global_Softness_ev 0.20607934054611024

PM7_Chemical_Potential_ev -5.1965

PM7_Electronigativity_ev 5.1965

PM7_Back_Donation_Energy_ev -1.213125

PM7_Electrophilicity_ev 2.782443302421432

OPENEYE_Name (1~{R},2~{S},5~{R},7~{S},9~{R},11~{R},12~{S})-11-hydroxy-2,6',6',9,12-pentamethyl-6,15-dimethylene-spiro[13-oxatetracyclo[7.5.1.0^{1,11}.0^{2,7}]pentadecane-5,5'-pyran]-2',10,14-trione

SMILES C1=CC2(C(=C)C3CC4(C(=C)C5(C3(CC2)C)C(=O)OC(C5(C4=O)O)C)C)C(OC1=O)(C)C

Canonical_SMILES O=C1C=C[C@]2(C(O1)(C)C)CC[C@]1([C@H](C2=C)C[C@@]2(C(=C)[C@@]31C(=O)O[C@H]([C@]3(C2=O)O)C)C)C

InChI 1/C25H30O6/c1-13-16-12-21(6)14(2)24(19(28)30-15(3)25(24,29)18(21)27)22(16,7)10-11-23(13)9-8-17(26)31-20(23,4)5/h8-9,15-16,29H,1-2,10-12H2,3-7H3

InChI_3D 1S/C25H30O6/c1-13-16-12-21(6)14(2)24(19(28)30-15(3)25(24,29)18(21)27)22(16,7)10-11-23(13)9-8-17(26)31-20(23,4)5/h8-9,15-16,29H,1-2,10-12H2,3-7H3/t15-,16-,21+,22-,23-,24-,25+/m0/s1

AuxInfo 1/0/N:8,9,21,24,25,22,23,1,2,11,10,12,4,5,14,13,3,6,7,20,16,19,15,17,18,26,27,28,31,30,29/E:(4,5)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;d5;;s10;;s4s12;;s2s4s10;s5s6s12;s5s7;s6s14s17;s11s13s17;s15;s14;s16;s19;s20;s20;d3;d6;d7;s3s20;s7s14;s18;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s31;/rC:;-.5,-.866,0;1,0,0;.5,-2.5981,0;1.092,-5.9437,0;-.5,-5.6547,0;1.092,-5.9437,0;1.5,-2.5981,0;2.8262,-5.7087,0;2.6847,-8.3856,0;2.0849,-7.5855,0;.6235,-4.2459,0;0,-3.4641,0;-.5,-5.6547,0;0,-1.7321,0;.401,-5.2209,0;.6182,-6.8243,0;-.3658,-6.6457,0;1.092,-7.7048,0;1,-1.7321,0;-2.2001,-6.0696,0;-.9672,-4.1298,0;.699,-8.6244,0;2.6445,-2.3306,0;.8264,-2.7169,0;1.5,.866,0;-1.3806,-5.1809,0;2.083,-5.8094,0;1.5,-.866,0;.401,-5.2209,0;-1.0886,-7.3368,0;-.25,.433,0;-1,-.866,0;1.75,-2.1651,0;1.75,-3.0311,0;3.0158,-5.2461,0;3.1321,-6.1043,0;3.0266,-8.0208,0;3.1034,-8.659,0;1.9399,-7.1069,0;2.5309,-7.3596,0;.9352,-3.855,0;1.074,-4.4629,0;-.25,-3.0311,0;-.6687,-5.184,0;-2.0816,-6.5554,0;-2.3186,-5.5839,0;-2.6859,-6.1882,0;-.6555,-3.7388,0;-1.279,-4.5207,0;-1.3582,-3.818,0;1.1588,-8.8209,0;.2392,-8.4279,0;.5025,-9.0841,0;2.4735,-2.8004,0;2.8155,-1.8607,0;3.1143,-2.5016,0;1.3188,-2.8037,0;.3339,-2.63,0;.7395,-3.2093,0;-.97,-7.8225,0;

Duplicates CHEMBL5199266

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199266.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199266.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199266.sdf

Formula	C₂₅H₃₀O₆
MW	426.51
InChIKey	YJDXBOGRIUMCLZ-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.0486
PSA	89.9
MR	113.265
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.72883
PM7_Total_Energy_ev	-5246.44792
PM7_Electronic_Energy_ev	-51770.45464
PM7_Dipole_Debye	4.52863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.049
PM7_LUMO_Energy_ev	-0.344
PM7_COSMO_Area_square_ang	371.11
PM7_COSMO_Volue_cubic_ang	507.27
PM7_Electron_Affinity_ev	0.344
PM7_Ionization_Energy_ev	10.049
PM7_Energy_Gap_ev	9.705
PM7_Global_Hardness_ev	4.8525
PM7_Global_Softness_ev	0.20607934054611024
PM7_Chemical_Potential_ev	-5.1965
PM7_Electronigativity_ev	5.1965
PM7_Back_Donation_Energy_ev	-1.213125
PM7_Electrophilicity_ev	2.782443302421432
OPENEYE_Name	(1~{R},2~{S},5~{R},7~{S},9~{R},11~{R},12~{S})-11-hydroxy-2,6',6',9,12-pentamethyl-6,15-dimethylene-spiro[13-oxatetracyclo[7.5.1.0^{1,11}.0^{2,7}]pentadecane-5,5'-pyran]-2',10,14-trione
SMILES	C1=CC2(C(=C)C3CC4(C(=C)C5(C3(CC2)C)C(=O)OC(C5(C4=O)O)C)C)C(OC1=O)(C)C
Canonical_SMILES	O=C1C=C[C@]2(C(O1)(C)C)CC[C@]1([C@H](C2=C)C[C@@]2(C(=C)[C@@]31C(=O)O[C@H]([C@]3(C2=O)O)C)C)C
InChI	1/C25H30O6/c1-13-16-12-21(6)14(2)24(19(28)30-15(3)25(24,29)18(21)27)22(16,7)10-11-23(13)9-8-17(26)31-20(23,4)5/h8-9,15-16,29H,1-2,10-12H2,3-7H3
InChI_3D	1S/C25H30O6/c1-13-16-12-21(6)14(2)24(19(28)30-15(3)25(24,29)18(21)27)22(16,7)10-11-23(13)9-8-17(26)31-20(23,4)5/h8-9,15-16,29H,1-2,10-12H2,3-7H3/t15-,16-,21+,22-,23-,24-,25+/m0/s1
AuxInfo	1/0/N:8,9,21,24,25,22,23,1,2,11,10,12,4,5,14,13,3,6,7,20,16,19,15,17,18,26,27,28,31,30,29/E:(4,5)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;d5;;s10;;s4s12;;s2s4s10;s5s6s12;s5s7;s6s14s17;s11s13s17;s15;s14;s16;s19;s20;s20;d3;d6;d7;s3s20;s7s14;s18;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s31;/rC:;-.5,-.866,0;1,0,0;.5,-2.5981,0;1.092,-5.9437,0;-.5,-5.6547,0;1.092,-5.9437,0;1.5,-2.5981,0;2.8262,-5.7087,0;2.6847,-8.3856,0;2.0849,-7.5855,0;.6235,-4.2459,0;0,-3.4641,0;-.5,-5.6547,0;0,-1.7321,0;.401,-5.2209,0;.6182,-6.8243,0;-.3658,-6.6457,0;1.092,-7.7048,0;1,-1.7321,0;-2.2001,-6.0696,0;-.9672,-4.1298,0;.699,-8.6244,0;2.6445,-2.3306,0;.8264,-2.7169,0;1.5,.866,0;-1.3806,-5.1809,0;2.083,-5.8094,0;1.5,-.866,0;.401,-5.2209,0;-1.0886,-7.3368,0;-.25,.433,0;-1,-.866,0;1.75,-2.1651,0;1.75,-3.0311,0;3.0158,-5.2461,0;3.1321,-6.1043,0;3.0266,-8.0208,0;3.1034,-8.659,0;1.9399,-7.1069,0;2.5309,-7.3596,0;.9352,-3.855,0;1.074,-4.4629,0;-.25,-3.0311,0;-.6687,-5.184,0;-2.0816,-6.5554,0;-2.3186,-5.5839,0;-2.6859,-6.1882,0;-.6555,-3.7388,0;-1.279,-4.5207,0;-1.3582,-3.818,0;1.1588,-8.8209,0;.2392,-8.4279,0;.5025,-9.0841,0;2.4735,-2.8004,0;2.8155,-1.8607,0;3.1143,-2.5016,0;1.3188,-2.8037,0;.3339,-2.63,0;.7395,-3.2093,0;-.97,-7.8225,0;
Duplicates	CHEMBL5199266
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199266.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199266.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199266.sdf