CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100740 (787)

Formula C₁₅H₂₄O₅

MW 284.35

InChIKey FFRVSIQAOWTEAA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 2.6409

PSA 53.99

MR 72.493

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.88145

PM7_Total_Energy_ev -3641.39982

PM7_Electronic_Energy_ev -29260.85499

PM7_Dipole_Debye 4.60959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.104

PM7_LUMO_Energy_ev 0.025

PM7_COSMO_Area_square_ang 280.5

PM7_COSMO_Volue_cubic_ang 344.83

PM7_Electron_Affinity_ev -0.025

PM7_Ionization_Energy_ev 10.104

PM7_Energy_Gap_ev 10.129

PM7_Global_Hardness_ev 5.0645

PM7_Global_Softness_ev 0.19745285813012142

PM7_Chemical_Potential_ev -5.0395

PM7_Electronigativity_ev 5.0395

PM7_Back_Donation_Energy_ev -1.266125

PM7_Electrophilicity_ev 2.5073117040181656

OPENEYE_Name (4~{a}~{S},7~{R},7~{a}~{S},10~{R},11~{S},11~{a}~{R})-3,3,7,10,11-pentamethyl-7,7~{a},8,9,10,11-hexahydro-4~{a}~{H}-[1,2,4]trioxino[6,5-j]isochromen-6-one

SMILES C1(=O)C(C2CCC(C(C23C(O1)OC(OO3)(C)C)C)C)C

Canonical_SMILES O=C1O[C@@H]2OC(C)(C)OO[C@@]32[C@H]([C@H]1C)CC[C@H]([C@@H]3C)C

InChI 1/C15H24O5/c1-8-6-7-11-9(2)12(16)17-13-15(11,10(8)3)20-19-14(4,5)18-13/h8-11,13H,6-7H2,1-5H3

InChI_3D 1S/C15H24O5/c1-8-6-7-11-9(2)12(16)17-13-15(11,10(8)3)20-19-14(4,5)18-13/h8-11,13H,6-7H2,1-5H3/t8-,9-,10+,11+,13-,15-/m1/s1

AuxInfo 1/0/N:12,11,13,14,15,3,2,6,4,7,5,1,8,10,9,16,17,18,20,19/E:(4,5)/rA:44cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s6;;s5s7s8;;s4;s6;s7;s10;s10;d1;s1s8;s8s10;s9;s10s19;s2;s2;s3;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.5,-2.5981,0;0,-3.4641,0;-.5,-.866,0;0,-1.7321,0;1,-3.4641,0;1.5,-2.5981,0;1.5,-.866,0;1,-1.7321,0;3,-1.7321,0;-1.266,-1.5088,0;.6961,-5.1875,0;2.8406,-3.723,0;4.3406,-.6072,0;4.3406,-2.8569,0;-.5,.866,0;1,0,0;2.5,-.866,0;1.5,-2.5981,0;2.5,-2.5981,0;-.883,-2.9195,0;-.883,-2.2767,0;.0868,-3.9565,0;-.4698,-3.6351,0;-.883,-.5446,0;.25,-2.1651,0;1.4698,-3.6351,0;1.883,-2.2767,0;1.75,-.433,0;-1.5874,-1.1258,0;-.9447,-1.8918,0;-1.6491,-1.8302,0;.2037,-5.1007,0;1.1885,-5.2743,0;.6093,-5.6799,0;3.162,-3.3399,0;3.2236,-4.0444,0;2.5192,-4.106,0;4.662,-.9902,0;4.0192,-.2242,0;4.7236,-.2858,0;4.662,-2.4739,0;4.0192,-3.24,0;4.7236,-3.1783,0;

Duplicates CHEMBL100740;CHEMBL103183

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100740.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100740.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100740.sdf

Formula	C₁₅H₂₄O₅
MW	284.35
InChIKey	FFRVSIQAOWTEAA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	2.6409
PSA	53.99
MR	72.493
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.88145
PM7_Total_Energy_ev	-3641.39982
PM7_Electronic_Energy_ev	-29260.85499
PM7_Dipole_Debye	4.60959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.104
PM7_LUMO_Energy_ev	0.025
PM7_COSMO_Area_square_ang	280.5
PM7_COSMO_Volue_cubic_ang	344.83
PM7_Electron_Affinity_ev	-0.025
PM7_Ionization_Energy_ev	10.104
PM7_Energy_Gap_ev	10.129
PM7_Global_Hardness_ev	5.0645
PM7_Global_Softness_ev	0.19745285813012142
PM7_Chemical_Potential_ev	-5.0395
PM7_Electronigativity_ev	5.0395
PM7_Back_Donation_Energy_ev	-1.266125
PM7_Electrophilicity_ev	2.5073117040181656
OPENEYE_Name	(4~{a}~{S},7~{R},7~{a}~{S},10~{R},11~{S},11~{a}~{R})-3,3,7,10,11-pentamethyl-7,7~{a},8,9,10,11-hexahydro-4~{a}~{H}-[1,2,4]trioxino[6,5-j]isochromen-6-one
SMILES	C1(=O)C(C2CCC(C(C23C(O1)OC(OO3)(C)C)C)C)C
Canonical_SMILES	O=C1O[C@@H]2OC(C)(C)OO[C@@]32[C@H]([C@H]1C)CC[C@H]([C@@H]3C)C
InChI	1/C15H24O5/c1-8-6-7-11-9(2)12(16)17-13-15(11,10(8)3)20-19-14(4,5)18-13/h8-11,13H,6-7H2,1-5H3
InChI_3D	1S/C15H24O5/c1-8-6-7-11-9(2)12(16)17-13-15(11,10(8)3)20-19-14(4,5)18-13/h8-11,13H,6-7H2,1-5H3/t8-,9-,10+,11+,13-,15-/m1/s1
AuxInfo	1/0/N:12,11,13,14,15,3,2,6,4,7,5,1,8,10,9,16,17,18,20,19/E:(4,5)/rA:44cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s6;;s5s7s8;;s4;s6;s7;s10;s10;d1;s1s8;s8s10;s9;s10s19;s2;s2;s3;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.5,-2.5981,0;0,-3.4641,0;-.5,-.866,0;0,-1.7321,0;1,-3.4641,0;1.5,-2.5981,0;1.5,-.866,0;1,-1.7321,0;3,-1.7321,0;-1.266,-1.5088,0;.6961,-5.1875,0;2.8406,-3.723,0;4.3406,-.6072,0;4.3406,-2.8569,0;-.5,.866,0;1,0,0;2.5,-.866,0;1.5,-2.5981,0;2.5,-2.5981,0;-.883,-2.9195,0;-.883,-2.2767,0;.0868,-3.9565,0;-.4698,-3.6351,0;-.883,-.5446,0;.25,-2.1651,0;1.4698,-3.6351,0;1.883,-2.2767,0;1.75,-.433,0;-1.5874,-1.1258,0;-.9447,-1.8918,0;-1.6491,-1.8302,0;.2037,-5.1007,0;1.1885,-5.2743,0;.6093,-5.6799,0;3.162,-3.3399,0;3.2236,-4.0444,0;2.5192,-4.106,0;4.662,-.9902,0;4.0192,-.2242,0;4.7236,-.2858,0;4.662,-2.4739,0;4.0192,-3.24,0;4.7236,-3.1783,0;
Duplicates	CHEMBL100740;CHEMBL103183
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100740.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100740.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100740.sdf