CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190830 (2533091)

Formula C₂₈H₄₀O₇

MW 488.62

InChIKey RCXQXLLTYGMQMU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 7

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 3.0497

PSA 121.13

MR 132.33

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.96745

PM7_Total_Energy_ev -6045.8252

PM7_Electronic_Energy_ev -62484.02992

PM7_Dipole_Debye 2.44227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.924

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 475.14

PM7_COSMO_Volue_cubic_ang 619.37

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 9.924

PM7_Energy_Gap_ev 9.1

PM7_Global_Hardness_ev 4.55

PM7_Global_Softness_ev 0.21978021978021978

PM7_Chemical_Potential_ev -5.374

PM7_Electronigativity_ev 5.374

PM7_Back_Donation_Energy_ev -1.1375

PM7_Electrophilicity_ev 3.173612747252747

OPENEYE_Name [(1~{S},2~{S},6~{R},10~{S},11~{R},13~{S},15~{R})-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,9-dioxo-13-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,7-dienyl] octanoate

SMILES C1=C(C(=O)C2(C1C3(C(C(=O)C(=C2)CO)C4C(C4(C)C)(CC3C)OC(=O)CCCCCCC)O)O)C

Canonical_SMILES CCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C(=O)C(=C[C@]1([C@H]3C=C(C1=O)C)O)CO)O

InChI 1/C28H40O7/c1-6-7-8-9-10-11-20(30)35-27-13-17(3)28(34)19-12-16(2)24(32)26(19,33)14-18(15-29)22(31)21(28)23(27)25(27,4)5/h12,14,17,19,21,23,29,33-34H,6-11,13,15H2,1-5H3

InChI_3D 1S/C28H40O7/c1-6-7-8-9-10-11-20(30)35-27-13-17(3)28(34)19-12-16(2)24(32)26(19,33)14-18(15-29)22(31)21(28)23(27)25(27,4)5/h12,14,17,19,21,23,29,33-34H,6-11,13,15H2,1-5H3/t17-,19-,21+,23-,26-,27+,28+/m1/s1

AuxInfo 1/0/N:21,17,18,19,20,24,26,28,27,25,23,1,8,2,22,3,12,4,9,7,10,6,11,5,16,13,14,15,34,31,30,29,32,33,35/E:(4,5)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;;;s1;s6;s10;s8;s2s5s9;s8s11;s9s10s12;s11s14;s3;s12;s16;s16;;s4;s7;s21;s23;s24;s25;s26s27;d5;d6;d7;s13;s15;s22;s7s14;s1;s2;s8;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s33;s34;/rC:;2.2453,1.3024,0;-.309,.9511,0;3.1037,.7895,0;.5,1.5388,0;3.2379,-.2014,0;1.3274,-4.8126,0;1.3956,-2.5596,0;1,0,0;2.5469,-.9242,0;2.9672,-1.8316,0;.9753,-1.6523,0;1.309,.9511,0;2.3916,-2.6493,0;1.5509,-.8346,0;3.3876,-2.7389,0;-1.9734,1.4918,0;-.4607,-2.6525,0;5.0791,-2.2902,0;3.5358,-4.4826,0;.6999,-11.7844,0;3.9383,1.3404,0;1.2377,-5.8086,0;.7895,-10.7884,0;1.1481,-6.8045,0;.8792,-9.7925,0;1.0585,-7.8005,0;.9688,-8.7965,0;.5,2.5388,0;4.189,-.5104,0;.5097,-4.237,0;1.5439,2.6852,0;1.9713,-1.7419,0;4.7728,1.8913,0;2.2347,-4.3922,0;-.2939,-.4045,0;2.2901,1.8004,0;1.438,-3.0579,0;.9124,-2.6879,0;1.4955,.0671,0;2.3712,-.4561,0;3.4209,-1.6214,0;.6226,-1.2979,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;-.7465,-2.2422,0;-.175,-3.0628,0;-.871,-2.9382,0;5.2073,-2.7735,0;4.9509,-1.8069,0;5.5624,-2.162,0;4.034,-4.4403,0;3.0376,-4.525,0;3.5781,-4.9808,0;1.1979,-11.8292,0;.2019,-11.7396,0;.6551,-12.2824,0;3.6628,1.7577,0;4.2137,.9231,0;.7398,-5.7638,0;1.7357,-5.8534,0;1.2875,-10.8333,0;.2916,-10.7436,0;.6501,-6.7597,0;1.6461,-6.8494,0;1.3772,-9.8373,0;.3812,-9.7477,0;.5605,-7.7557,0;1.5564,-7.8453,0;1.4668,-8.8413,0;.4708,-8.7517,0;1.1484,2.9911,0;2.4692,-1.7868,0;4.7429,2.3904,0;

Duplicates CHEMBL5190830

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190830.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190830.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190830.sdf

Formula	C₂₈H₄₀O₇
MW	488.62
InChIKey	RCXQXLLTYGMQMU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	7
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	3.0497
PSA	121.13
MR	132.33
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.96745
PM7_Total_Energy_ev	-6045.8252
PM7_Electronic_Energy_ev	-62484.02992
PM7_Dipole_Debye	2.44227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.924
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	475.14
PM7_COSMO_Volue_cubic_ang	619.37
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	9.924
PM7_Energy_Gap_ev	9.1
PM7_Global_Hardness_ev	4.55
PM7_Global_Softness_ev	0.21978021978021978
PM7_Chemical_Potential_ev	-5.374
PM7_Electronigativity_ev	5.374
PM7_Back_Donation_Energy_ev	-1.1375
PM7_Electrophilicity_ev	3.173612747252747
OPENEYE_Name	[(1~{S},2~{S},6~{R},10~{S},11~{R},13~{S},15~{R})-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,9-dioxo-13-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,7-dienyl] octanoate
SMILES	C1=C(C(=O)C2(C1C3(C(C(=O)C(=C2)CO)C4C(C4(C)C)(CC3C)OC(=O)CCCCCCC)O)O)C
Canonical_SMILES	CCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C(=O)C(=C[C@]1([C@H]3C=C(C1=O)C)O)CO)O
InChI	1/C28H40O7/c1-6-7-8-9-10-11-20(30)35-27-13-17(3)28(34)19-12-16(2)24(32)26(19,33)14-18(15-29)22(31)21(28)23(27)25(27,4)5/h12,14,17,19,21,23,29,33-34H,6-11,13,15H2,1-5H3
InChI_3D	1S/C28H40O7/c1-6-7-8-9-10-11-20(30)35-27-13-17(3)28(34)19-12-16(2)24(32)26(19,33)14-18(15-29)22(31)21(28)23(27)25(27,4)5/h12,14,17,19,21,23,29,33-34H,6-11,13,15H2,1-5H3/t17-,19-,21+,23-,26-,27+,28+/m1/s1
AuxInfo	1/0/N:21,17,18,19,20,24,26,28,27,25,23,1,8,2,22,3,12,4,9,7,10,6,11,5,16,13,14,15,34,31,30,29,32,33,35/E:(4,5)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;;;s1;s6;s10;s8;s2s5s9;s8s11;s9s10s12;s11s14;s3;s12;s16;s16;;s4;s7;s21;s23;s24;s25;s26s27;d5;d6;d7;s13;s15;s22;s7s14;s1;s2;s8;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s33;s34;/rC:;2.2453,1.3024,0;-.309,.9511,0;3.1037,.7895,0;.5,1.5388,0;3.2379,-.2014,0;1.3274,-4.8126,0;1.3956,-2.5596,0;1,0,0;2.5469,-.9242,0;2.9672,-1.8316,0;.9753,-1.6523,0;1.309,.9511,0;2.3916,-2.6493,0;1.5509,-.8346,0;3.3876,-2.7389,0;-1.9734,1.4918,0;-.4607,-2.6525,0;5.0791,-2.2902,0;3.5358,-4.4826,0;.6999,-11.7844,0;3.9383,1.3404,0;1.2377,-5.8086,0;.7895,-10.7884,0;1.1481,-6.8045,0;.8792,-9.7925,0;1.0585,-7.8005,0;.9688,-8.7965,0;.5,2.5388,0;4.189,-.5104,0;.5097,-4.237,0;1.5439,2.6852,0;1.9713,-1.7419,0;4.7728,1.8913,0;2.2347,-4.3922,0;-.2939,-.4045,0;2.2901,1.8004,0;1.438,-3.0579,0;.9124,-2.6879,0;1.4955,.0671,0;2.3712,-.4561,0;3.4209,-1.6214,0;.6226,-1.2979,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;-.7465,-2.2422,0;-.175,-3.0628,0;-.871,-2.9382,0;5.2073,-2.7735,0;4.9509,-1.8069,0;5.5624,-2.162,0;4.034,-4.4403,0;3.0376,-4.525,0;3.5781,-4.9808,0;1.1979,-11.8292,0;.2019,-11.7396,0;.6551,-12.2824,0;3.6628,1.7577,0;4.2137,.9231,0;.7398,-5.7638,0;1.7357,-5.8534,0;1.2875,-10.8333,0;.2916,-10.7436,0;.6501,-6.7597,0;1.6461,-6.8494,0;1.3772,-9.8373,0;.3812,-9.7477,0;.5605,-7.7557,0;1.5564,-7.8453,0;1.4668,-8.8413,0;.4708,-8.7517,0;1.1484,2.9911,0;2.4692,-1.7868,0;4.7429,2.3904,0;
Duplicates	CHEMBL5190830
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190830.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190830.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190830.sdf