CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102571 (2717)

Formula C₁₅H₂₄O₅

MW 284.35

InChIKey ZONKPUBDSUTYLC-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 2

Unbranched_Chain 2

Chiral_Centers 4

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 3.82

logP 2.9291

PSA 53.99

MR 72.493

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.66329

PM7_Total_Energy_ev -3641.3076

PM7_Electronic_Energy_ev -29024.40693

PM7_Dipole_Debye 4.11252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.017

PM7_LUMO_Energy_ev 0.211

PM7_COSMO_Area_square_ang 283.67

PM7_COSMO_Volue_cubic_ang 344.83

PM7_Electron_Affinity_ev -0.211

PM7_Ionization_Energy_ev 10.017

PM7_Energy_Gap_ev 10.228

PM7_Global_Hardness_ev 5.114

PM7_Global_Softness_ev 0.19554165037152912

PM7_Chemical_Potential_ev -4.903

PM7_Electronigativity_ev 4.903

PM7_Back_Donation_Energy_ev -1.2785

PM7_Electrophilicity_ev 2.3503528549080954

OPENEYE_Name (4~{a}~{S},7~{R},7~{a}~{R},11~{a}~{R})-3,3-diethyl-7-methyl-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(C2CCCCC23C(O1)OC(OO3)(CC)CC)C

Canonical_SMILES CCC1(CC)OO[C@]23[C@@H](O1)OC(=O)[C@@H]([C@H]3CCCC2)C

InChI 1/C15H24O5/c1-4-14(5-2)18-13-15(20-19-14)9-7-6-8-11(15)10(3)12(16)17-13/h10-11,13H,4-9H2,1-3H3

InChI_3D 1S/C15H24O5/c1-4-14(5-2)18-13-15(20-19-14)9-7-6-8-11(15)10(3)12(16)17-13/h10-11,13H,4-9H2,1-3H3/t10-,11-,13-,15-/m1/s1

AuxInfo 1/0/N:12,13,11,14,15,2,3,4,5,6,7,1,8,10,9,16,17,18,20,19/E:(1,2)(4,5)/rA:44cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1;s4s6;;s5s7s8;;s6;;;s10s12;s10s13;d1;s1s8;s8s10;s9;s10s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:;0,-3.4641,0;1,-3.4641,0;-.5,-2.5981,0;1.5,-2.5981,0;-.5,-.866,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;3,-1.7321,0;-1.266,-1.5088,0;5.1066,.0356,0;5.1066,-3.4997,0;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;.0868,-3.9565,0;-.4698,-3.6351,0;1.4698,-3.6351,0;.9132,-3.9565,0;-.883,-2.9195,0;-.883,-2.2767,0;1.883,-2.2767,0;1.883,-2.9195,0;-.883,-.5446,0;.25,-2.1651,0;1.75,-.433,0;-1.5874,-1.1258,0;-.9447,-1.8918,0;-1.6491,-1.8302,0;4.7852,.4186,0;5.428,-.3474,0;5.4896,.357,0;5.428,-3.1167,0;4.7852,-3.8827,0;5.4896,-3.8211,0;4.0192,-.2242,0;4.662,-.9902,0;4.662,-2.4739,0;4.0192,-3.24,0;

Duplicates CHEMBL102571

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102571.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102571.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102571.sdf

Formula	C₁₅H₂₄O₅
MW	284.35
InChIKey	ZONKPUBDSUTYLC-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	2
Unbranched_Chain	2
Chiral_Centers	4
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	3.82
logP	2.9291
PSA	53.99
MR	72.493
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.66329
PM7_Total_Energy_ev	-3641.3076
PM7_Electronic_Energy_ev	-29024.40693
PM7_Dipole_Debye	4.11252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.017
PM7_LUMO_Energy_ev	0.211
PM7_COSMO_Area_square_ang	283.67
PM7_COSMO_Volue_cubic_ang	344.83
PM7_Electron_Affinity_ev	-0.211
PM7_Ionization_Energy_ev	10.017
PM7_Energy_Gap_ev	10.228
PM7_Global_Hardness_ev	5.114
PM7_Global_Softness_ev	0.19554165037152912
PM7_Chemical_Potential_ev	-4.903
PM7_Electronigativity_ev	4.903
PM7_Back_Donation_Energy_ev	-1.2785
PM7_Electrophilicity_ev	2.3503528549080954
OPENEYE_Name	(4~{a}~{S},7~{R},7~{a}~{R},11~{a}~{R})-3,3-diethyl-7-methyl-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(C2CCCCC23C(O1)OC(OO3)(CC)CC)C
Canonical_SMILES	CCC1(CC)OO[C@]23[C@@H](O1)OC(=O)[C@@H]([C@H]3CCCC2)C
InChI	1/C15H24O5/c1-4-14(5-2)18-13-15(20-19-14)9-7-6-8-11(15)10(3)12(16)17-13/h10-11,13H,4-9H2,1-3H3
InChI_3D	1S/C15H24O5/c1-4-14(5-2)18-13-15(20-19-14)9-7-6-8-11(15)10(3)12(16)17-13/h10-11,13H,4-9H2,1-3H3/t10-,11-,13-,15-/m1/s1
AuxInfo	1/0/N:12,13,11,14,15,2,3,4,5,6,7,1,8,10,9,16,17,18,20,19/E:(1,2)(4,5)/rA:44cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1;s4s6;;s5s7s8;;s6;;;s10s12;s10s13;d1;s1s8;s8s10;s9;s10s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:;0,-3.4641,0;1,-3.4641,0;-.5,-2.5981,0;1.5,-2.5981,0;-.5,-.866,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;3,-1.7321,0;-1.266,-1.5088,0;5.1066,.0356,0;5.1066,-3.4997,0;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;.0868,-3.9565,0;-.4698,-3.6351,0;1.4698,-3.6351,0;.9132,-3.9565,0;-.883,-2.9195,0;-.883,-2.2767,0;1.883,-2.2767,0;1.883,-2.9195,0;-.883,-.5446,0;.25,-2.1651,0;1.75,-.433,0;-1.5874,-1.1258,0;-.9447,-1.8918,0;-1.6491,-1.8302,0;4.7852,.4186,0;5.428,-.3474,0;5.4896,.357,0;5.428,-3.1167,0;4.7852,-3.8827,0;5.4896,-3.8211,0;4.0192,-.2242,0;4.662,-.9902,0;4.662,-2.4739,0;4.0192,-3.24,0;
Duplicates	CHEMBL102571
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102571.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102571.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102571.sdf