CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194876 (2537525)

Formula C₂₃H₂₈O₆

MW 400.47

InChIKey BVAZJBOQPDZZAZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.381

PSA 82.81

MR 107.694

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.62277

PM7_Total_Energy_ev -4975.03394

PM7_Electronic_Energy_ev -45261.41298

PM7_Dipole_Debye 5.02705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.376

PM7_LUMO_Energy_ev -0.508

PM7_COSMO_Area_square_ang 374.63

PM7_COSMO_Volue_cubic_ang 479.27

PM7_Electron_Affinity_ev 0.508

PM7_Ionization_Energy_ev 9.376

PM7_Energy_Gap_ev 8.868

PM7_Global_Hardness_ev 4.434

PM7_Global_Softness_ev 0.2255299954894001

PM7_Chemical_Potential_ev -4.942

PM7_Electronigativity_ev 4.942

PM7_Back_Donation_Energy_ev -1.1085

PM7_Electrophilicity_ev 2.754100586377988

OPENEYE_Name [(1~{R},2~{S},7~{R},8~{R},10~{R})-2,6,6,10,14-pentamethyl-5,16-dioxo-11,15-dioxatetracyclo[8.8.0.0^{2,7}.0^{12,17}]octadeca-3,12(17),13-trien-8-yl] acetate

SMILES C1=CC2(C3Cc4c(cc(oc4=O)C)OC3(CC(C2C(C1=O)(C)C)OC(=O)C)C)C

Canonical_SMILES CC(=O)O[C@@H]1C[C@@]2(C)Oc3cc(C)oc(=O)c3C[C@@H]2[C@@]2([C@@H]1C(C)(C)C(=O)C=C2)C

InChI 1/C23H28O6/c1-12-9-15-14(20(26)27-12)10-17-22(5)8-7-18(25)21(3,4)19(22)16(28-13(2)24)11-23(17,6)29-15/h7-9,16-17,19H,10-11H2,1-6H3

InChI_3D 1S/C23H28O6/c1-12-9-15-14(20(26)27-12)10-17-22(5)8-7-18(25)21(3,4)19(22)16(28-13(2)24)11-23(17,6)29-15/h7-9,16-17,19H,10-11H2,1-6H3/t16-,17-,19+,22-,23-/m1/s1

AuxInfo 1/0/N:18,19,21,22,20,23,1,3,2,10,11,6,9,4,5,14,12,7,13,8,16,15,17,26,24,25,28,29,27/E:(3,4)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s2d4;d2;s1;s4;;s4;;s10;;s11s13;s3s12s13;s7s13;s11s12;s6;s9;s15;s16;s16;s17;d7;d8;d9;s5s17;s6s8;s9s14;s1;s2;s3;s10;s10;s11;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:-.874,.5136,0;-5.2449,-2.9996,0;-1.7588,.0143,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-6.1156,-2.5002,0;;-5.2449,-.9818,0;1.4659,-2.9948,0;-3.5031,-.9878,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-.8877,-1.5106,0;-.8964,-2.5132,0;-1.7617,-.9968,0;-.0106,-1.0132,0;-2.6355,-2.5051,0;-6.9809,-3.0014,0;2.4521,-2.8293,0;-3.2761,-.1198,0;1.7156,-.7258,0;.3233,-1.9558,0;-2.6436,-4.2551,0;.8705,.4921,0;-5.2449,.0182,0;1.1162,-3.9317,0;-3.5117,-3.0056,0;-6.1156,-1.4914,0;.8295,-2.2235,0;-.8696,1.0136,0;-5.2444,-3.4996,0;-2.1902,.267,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-.8838,-1.0106,0;-.7291,-2.9844,0;-6.7303,-3.4341,0;-7.2315,-2.5688,0;-7.4136,-3.252,0;2.3694,-2.3362,0;2.5349,-3.3224,0;2.9452,-2.7465,0;-3.5267,-.5525,0;-3.0255,.3129,0;-3.7088,.1308,0;1.6335,-.2326,0;1.7978,-1.219,0;2.2088,-.6437,0;.7946,-1.7889,0;-.148,-2.1228,0;.4902,-2.4271,0;-2.1436,-4.2574,0;-3.1436,-4.2528,0;-2.6459,-4.7551,0;

Duplicates CHEMBL5194876

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194876.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194876.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194876.sdf

Formula	C₂₃H₂₈O₆
MW	400.47
InChIKey	BVAZJBOQPDZZAZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.381
PSA	82.81
MR	107.694
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.62277
PM7_Total_Energy_ev	-4975.03394
PM7_Electronic_Energy_ev	-45261.41298
PM7_Dipole_Debye	5.02705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.376
PM7_LUMO_Energy_ev	-0.508
PM7_COSMO_Area_square_ang	374.63
PM7_COSMO_Volue_cubic_ang	479.27
PM7_Electron_Affinity_ev	0.508
PM7_Ionization_Energy_ev	9.376
PM7_Energy_Gap_ev	8.868
PM7_Global_Hardness_ev	4.434
PM7_Global_Softness_ev	0.2255299954894001
PM7_Chemical_Potential_ev	-4.942
PM7_Electronigativity_ev	4.942
PM7_Back_Donation_Energy_ev	-1.1085
PM7_Electrophilicity_ev	2.754100586377988
OPENEYE_Name	[(1~{R},2~{S},7~{R},8~{R},10~{R})-2,6,6,10,14-pentamethyl-5,16-dioxo-11,15-dioxatetracyclo[8.8.0.0^{2,7}.0^{12,17}]octadeca-3,12(17),13-trien-8-yl] acetate
SMILES	C1=CC2(C3Cc4c(cc(oc4=O)C)OC3(CC(C2C(C1=O)(C)C)OC(=O)C)C)C
Canonical_SMILES	CC(=O)O[C@@H]1C[C@@]2(C)Oc3cc(C)oc(=O)c3C[C@@H]2[C@@]2([C@@H]1C(C)(C)C(=O)C=C2)C
InChI	1/C23H28O6/c1-12-9-15-14(20(26)27-12)10-17-22(5)8-7-18(25)21(3,4)19(22)16(28-13(2)24)11-23(17,6)29-15/h7-9,16-17,19H,10-11H2,1-6H3
InChI_3D	1S/C23H28O6/c1-12-9-15-14(20(26)27-12)10-17-22(5)8-7-18(25)21(3,4)19(22)16(28-13(2)24)11-23(17,6)29-15/h7-9,16-17,19H,10-11H2,1-6H3/t16-,17-,19+,22-,23-/m1/s1
AuxInfo	1/0/N:18,19,21,22,20,23,1,3,2,10,11,6,9,4,5,14,12,7,13,8,16,15,17,26,24,25,28,29,27/E:(3,4)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s2d4;d2;s1;s4;;s4;;s10;;s11s13;s3s12s13;s7s13;s11s12;s6;s9;s15;s16;s16;s17;d7;d8;d9;s5s17;s6s8;s9s14;s1;s2;s3;s10;s10;s11;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:-.874,.5136,0;-5.2449,-2.9996,0;-1.7588,.0143,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-6.1156,-2.5002,0;;-5.2449,-.9818,0;1.4659,-2.9948,0;-3.5031,-.9878,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-.8877,-1.5106,0;-.8964,-2.5132,0;-1.7617,-.9968,0;-.0106,-1.0132,0;-2.6355,-2.5051,0;-6.9809,-3.0014,0;2.4521,-2.8293,0;-3.2761,-.1198,0;1.7156,-.7258,0;.3233,-1.9558,0;-2.6436,-4.2551,0;.8705,.4921,0;-5.2449,.0182,0;1.1162,-3.9317,0;-3.5117,-3.0056,0;-6.1156,-1.4914,0;.8295,-2.2235,0;-.8696,1.0136,0;-5.2444,-3.4996,0;-2.1902,.267,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-.8838,-1.0106,0;-.7291,-2.9844,0;-6.7303,-3.4341,0;-7.2315,-2.5688,0;-7.4136,-3.252,0;2.3694,-2.3362,0;2.5349,-3.3224,0;2.9452,-2.7465,0;-3.5267,-.5525,0;-3.0255,.3129,0;-3.7088,.1308,0;1.6335,-.2326,0;1.7978,-1.219,0;2.2088,-.6437,0;.7946,-1.7889,0;-.148,-2.1228,0;.4902,-2.4271,0;-2.1436,-4.2574,0;-3.1436,-4.2528,0;-2.6459,-4.7551,0;
Duplicates	CHEMBL5194876
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194876.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194876.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194876.sdf