CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190889 (2533149)

Formula C₂₄H₃₂O₆

MW 416.51

InChIKey XKFLGUFSMXRPTA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 5.013

PSA 82.06

MR 116.673

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.38389

PM7_Total_Energy_ev -5153.01024

PM7_Electronic_Energy_ev -47792.8821

PM7_Dipole_Debye 1.85394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 422.97

PM7_COSMO_Volue_cubic_ang 519.28

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 8.208

PM7_Global_Hardness_ev 4.104

PM7_Global_Softness_ev 0.24366471734892786

PM7_Chemical_Potential_ev -4.665

PM7_Electronigativity_ev 4.665

PM7_Back_Donation_Energy_ev -1.026

PM7_Electrophilicity_ev 2.651343201754386

OPENEYE_Name methyl (3~{R})-3-[(7~{S},8~{S})-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]heptanoate

SMILES c12c(c(c3c(c1O)C(=O)C(C(O3)C)C)C(CC(=O)OC)CCCC)OC(C=C2)(C)C

Canonical_SMILES CCCC[C@@H](c1c2OC(C)(C)C=Cc2c(c2c1O[C@@H](C)[C@@H](C2=O)C)O)CC(=O)OC

InChI 1/C24H32O6/c1-7-8-9-15(12-17(25)28-6)18-22-16(10-11-24(4,5)30-22)21(27)19-20(26)13(2)14(3)29-23(18)19/h10-11,13-15,27H,7-9,12H2,1-6H3

InChI_3D 1S/C24H32O6/c1-7-8-9-15(12-17(25)28-6)18-22-16(10-11-24(4,5)30-22)21(27)19-20(26)13(2)14(3)29-23(18)19/h10-11,13-15,27H,7-9,12H2,1-6H3/t13-,14-,15+/m0/s1

AuxInfo 1/0/N:18,14,15,16,17,19,21,22,23,7,8,20,11,12,24,1,10,3,2,9,6,4,5,13,26,25,29,30,27,28/E:(4,5)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;s1;d7;s2;;s9;s11;s8;s11;s12;s13;s13;;;s10;s18;s21;s22;s3s20s23;d9;d10;s5s12;s4s13;s6;s10s19;s7;s8;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s29;/rC:-3.4796,-.0028,0;-1.7419,-.0006,0;-2.6116,-1.5073,0;-3.4783,-1.0084,0;-1.7416,-1.0087,0;-2.6142,.5039,0;-4.3475,.505,0;-5.2154,-.0028,0;-.8739,.5065,0;-2.6152,-5.2573,0;;.0004,-1.0081,0;-5.2154,-1.0084,0;.3429,.9394,0;1.724,-.7051,0;-5.8108,-2.654,0;-6.9391,-.7061,0;1.3867,-3.2611,0;-.8831,-5.2589,0;-2.6142,-4.2573,0;.3867,-3.2602,0;-.6133,-3.2592,0;-1.6133,-3.2582,0;-2.6133,-3.2573,0;-.8756,1.5065,0;-3.4817,-5.7565,0;-.8732,-1.5097,0;-4.3475,-1.5062,0;-2.6169,1.5039,0;-1.7496,-5.7581,0;-4.3475,1.005,0;-5.6491,.2459,0;.4924,-.087,0;.1707,-1.4782,0;.8126,.7679,0;-.1267,1.1108,0;.5144,1.409,0;1.6374,-.2127,0;1.8105,-1.1976,0;2.2164,-.6186,0;-5.3407,-2.8241,0;-6.281,-2.4839,0;-5.9809,-3.1242,0;-7.0255,-1.1986,0;-6.8527,-.2137,0;-7.4316,-.6198,0;1.3872,-2.7611,0;1.3863,-3.7611,0;1.8867,-3.2616,0;-.6335,-5.6922,0;-.4499,-5.0094,0;-1.1327,-4.8257,0;-2.1142,-4.2578,0;-3.1142,-4.2568,0;.3863,-3.7602,0;.3872,-2.7602,0;-.6137,-3.7592,0;-.6128,-2.7592,0;-1.6128,-2.7582,0;-1.6137,-3.7582,0;-3.1133,-3.2568,0;-3.0506,1.7527,0;

Duplicates CHEMBL5190889

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190889.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190889.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190889.sdf

Formula	C₂₄H₃₂O₆
MW	416.51
InChIKey	XKFLGUFSMXRPTA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	5.013
PSA	82.06
MR	116.673
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.38389
PM7_Total_Energy_ev	-5153.01024
PM7_Electronic_Energy_ev	-47792.8821
PM7_Dipole_Debye	1.85394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	422.97
PM7_COSMO_Volue_cubic_ang	519.28
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	8.208
PM7_Global_Hardness_ev	4.104
PM7_Global_Softness_ev	0.24366471734892786
PM7_Chemical_Potential_ev	-4.665
PM7_Electronigativity_ev	4.665
PM7_Back_Donation_Energy_ev	-1.026
PM7_Electrophilicity_ev	2.651343201754386
OPENEYE_Name	methyl (3~{R})-3-[(7~{S},8~{S})-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]heptanoate
SMILES	c12c(c(c3c(c1O)C(=O)C(C(O3)C)C)C(CC(=O)OC)CCCC)OC(C=C2)(C)C
Canonical_SMILES	CCCC[C@@H](c1c2OC(C)(C)C=Cc2c(c2c1O[C@@H](C)[C@@H](C2=O)C)O)CC(=O)OC
InChI	1/C24H32O6/c1-7-8-9-15(12-17(25)28-6)18-22-16(10-11-24(4,5)30-22)21(27)19-20(26)13(2)14(3)29-23(18)19/h10-11,13-15,27H,7-9,12H2,1-6H3
InChI_3D	1S/C24H32O6/c1-7-8-9-15(12-17(25)28-6)18-22-16(10-11-24(4,5)30-22)21(27)19-20(26)13(2)14(3)29-23(18)19/h10-11,13-15,27H,7-9,12H2,1-6H3/t13-,14-,15+/m0/s1
AuxInfo	1/0/N:18,14,15,16,17,19,21,22,23,7,8,20,11,12,24,1,10,3,2,9,6,4,5,13,26,25,29,30,27,28/E:(4,5)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;s1;d7;s2;;s9;s11;s8;s11;s12;s13;s13;;;s10;s18;s21;s22;s3s20s23;d9;d10;s5s12;s4s13;s6;s10s19;s7;s8;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s29;/rC:-3.4796,-.0028,0;-1.7419,-.0006,0;-2.6116,-1.5073,0;-3.4783,-1.0084,0;-1.7416,-1.0087,0;-2.6142,.5039,0;-4.3475,.505,0;-5.2154,-.0028,0;-.8739,.5065,0;-2.6152,-5.2573,0;;.0004,-1.0081,0;-5.2154,-1.0084,0;.3429,.9394,0;1.724,-.7051,0;-5.8108,-2.654,0;-6.9391,-.7061,0;1.3867,-3.2611,0;-.8831,-5.2589,0;-2.6142,-4.2573,0;.3867,-3.2602,0;-.6133,-3.2592,0;-1.6133,-3.2582,0;-2.6133,-3.2573,0;-.8756,1.5065,0;-3.4817,-5.7565,0;-.8732,-1.5097,0;-4.3475,-1.5062,0;-2.6169,1.5039,0;-1.7496,-5.7581,0;-4.3475,1.005,0;-5.6491,.2459,0;.4924,-.087,0;.1707,-1.4782,0;.8126,.7679,0;-.1267,1.1108,0;.5144,1.409,0;1.6374,-.2127,0;1.8105,-1.1976,0;2.2164,-.6186,0;-5.3407,-2.8241,0;-6.281,-2.4839,0;-5.9809,-3.1242,0;-7.0255,-1.1986,0;-6.8527,-.2137,0;-7.4316,-.6198,0;1.3872,-2.7611,0;1.3863,-3.7611,0;1.8867,-3.2616,0;-.6335,-5.6922,0;-.4499,-5.0094,0;-1.1327,-4.8257,0;-2.1142,-4.2578,0;-3.1142,-4.2568,0;.3863,-3.7602,0;.3872,-2.7602,0;-.6137,-3.7592,0;-.6128,-2.7592,0;-1.6128,-2.7582,0;-1.6137,-3.7582,0;-3.1133,-3.2568,0;-3.0506,1.7527,0;
Duplicates	CHEMBL5190889
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190889.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190889.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190889.sdf