CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102545 (2687)

Formula C₁₄H₂₂O₅

MW 270.32

InChIKey VTQMKMUGWLGTIJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 5

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 3.09

logP 2.3949

PSA 53.99

MR 67.686

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.74514

PM7_Total_Energy_ev -3491.42323

PM7_Electronic_Energy_ev -26833.02617

PM7_Dipole_Debye 4.25966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.012

PM7_LUMO_Energy_ev 0.19

PM7_COSMO_Area_square_ang 269.17

PM7_COSMO_Volue_cubic_ang 325.19

PM7_Electron_Affinity_ev -0.19

PM7_Ionization_Energy_ev 10.012

PM7_Energy_Gap_ev 10.202

PM7_Global_Hardness_ev 5.101

PM7_Global_Softness_ev 0.19603999215840032

PM7_Chemical_Potential_ev -4.911

PM7_Electronigativity_ev 4.911

PM7_Back_Donation_Energy_ev -1.27525

PM7_Electrophilicity_ev 2.364038521858459

OPENEYE_Name (4~{a}~{S},7~{R},7~{a}~{R},10~{R},11~{a}~{R})-3,3,7,10-tetramethyl-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(CC23C(O1)OC(OO3)(C)C)C)C

Canonical_SMILES C[C@@H]1CC[C@H]2[C@@]3(C1)OOC(O[C@H]3OC(=O)[C@@H]2C)(C)C

InChI 1/C14H22O5/c1-8-5-6-10-9(2)11(15)16-12-14(10,7-8)19-18-13(3,4)17-12/h8-10,12H,5-7H2,1-4H3

InChI_3D 1S/C14H22O5/c1-8-5-6-10-9(2)11(15)16-12-14(10,7-8)19-18-13(3,4)17-12/h8-10,12H,5-7H2,1-4H3/t8-,9-,10-,12-,14-/m1/s1

AuxInfo 1/0/N:12,11,13,14,3,2,4,7,5,6,1,8,10,9,15,16,17,19,18/E:(3,4)/rA:41cCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2s5;s3s4;;s4s6s8;;s5;s7;s10;s10;d1;s1s8;s8s10;s9;s10s18;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;-.5,-2.5981,0;0,-3.4641,0;1.5,-2.5981,0;-.5,-.866,0;0,-1.7321,0;1,-3.4641,0;1.5,-.866,0;1,-1.7321,0;3,-1.7321,0;-1.266,-1.5088,0;.6961,-5.1875,0;4.3406,-.6072,0;3.766,-2.3748,0;-.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;1.883,-2.2767,0;1.883,-2.9195,0;-.883,-.5446,0;.25,-2.1651,0;1.4698,-3.6351,0;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;4.662,-.9902,0;4.0192,-.2242,0;4.7236,-.2858,0;4.0874,-1.9918,0;3.4446,-2.7579,0;4.1491,-2.6962,0;

Duplicates CHEMBL102545;CHEMBL103193

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102545.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102545.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102545.sdf

Formula	C₁₄H₂₂O₅
MW	270.32
InChIKey	VTQMKMUGWLGTIJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	5
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	3.09
logP	2.3949
PSA	53.99
MR	67.686
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.74514
PM7_Total_Energy_ev	-3491.42323
PM7_Electronic_Energy_ev	-26833.02617
PM7_Dipole_Debye	4.25966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.012
PM7_LUMO_Energy_ev	0.19
PM7_COSMO_Area_square_ang	269.17
PM7_COSMO_Volue_cubic_ang	325.19
PM7_Electron_Affinity_ev	-0.19
PM7_Ionization_Energy_ev	10.012
PM7_Energy_Gap_ev	10.202
PM7_Global_Hardness_ev	5.101
PM7_Global_Softness_ev	0.19603999215840032
PM7_Chemical_Potential_ev	-4.911
PM7_Electronigativity_ev	4.911
PM7_Back_Donation_Energy_ev	-1.27525
PM7_Electrophilicity_ev	2.364038521858459
OPENEYE_Name	(4~{a}~{S},7~{R},7~{a}~{R},10~{R},11~{a}~{R})-3,3,7,10-tetramethyl-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(CC23C(O1)OC(OO3)(C)C)C)C
Canonical_SMILES	C[C@@H]1CC[C@H]2[C@@]3(C1)OOC(O[C@H]3OC(=O)[C@@H]2C)(C)C
InChI	1/C14H22O5/c1-8-5-6-10-9(2)11(15)16-12-14(10,7-8)19-18-13(3,4)17-12/h8-10,12H,5-7H2,1-4H3
InChI_3D	1S/C14H22O5/c1-8-5-6-10-9(2)11(15)16-12-14(10,7-8)19-18-13(3,4)17-12/h8-10,12H,5-7H2,1-4H3/t8-,9-,10-,12-,14-/m1/s1
AuxInfo	1/0/N:12,11,13,14,3,2,4,7,5,6,1,8,10,9,15,16,17,19,18/E:(3,4)/rA:41cCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2s5;s3s4;;s4s6s8;;s5;s7;s10;s10;d1;s1s8;s8s10;s9;s10s18;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;-.5,-2.5981,0;0,-3.4641,0;1.5,-2.5981,0;-.5,-.866,0;0,-1.7321,0;1,-3.4641,0;1.5,-.866,0;1,-1.7321,0;3,-1.7321,0;-1.266,-1.5088,0;.6961,-5.1875,0;4.3406,-.6072,0;3.766,-2.3748,0;-.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;1.883,-2.2767,0;1.883,-2.9195,0;-.883,-.5446,0;.25,-2.1651,0;1.4698,-3.6351,0;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;4.662,-.9902,0;4.0192,-.2242,0;4.7236,-.2858,0;4.0874,-1.9918,0;3.4446,-2.7579,0;4.1491,-2.6962,0;
Duplicates	CHEMBL102545;CHEMBL103193
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102545.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102545.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102545.sdf