CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105341_s0 (5537)

Formula C₁₃H₂₀O₇

MW 288.3

InChIKey KWMBYTWSRAWXGU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP -0.4001

PSA 86.75

MR 65.2018

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.04975

PM7_Total_Energy_ev -3932.18136

PM7_Electronic_Energy_ev -29595.52479

PM7_Dipole_Debye 5.13602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.644

PM7_LUMO_Energy_ev 0.324

PM7_COSMO_Area_square_ang 272.51

PM7_COSMO_Volue_cubic_ang 334.26

PM7_Electron_Affinity_ev -0.324

PM7_Ionization_Energy_ev 9.644

PM7_Energy_Gap_ev 9.968

PM7_Global_Hardness_ev 4.984

PM7_Global_Softness_ev 0.20064205457463885

PM7_Chemical_Potential_ev -4.66

PM7_Electronigativity_ev 4.66

PM7_Back_Donation_Energy_ev -1.246

PM7_Electrophilicity_ev 2.1785313001605138

OPENEYE_Name (5~{S},6~{S},7~{S})-6-hydroxy-7-methoxy-2,2-dimethyl-6-[(2~{S})-2-methyloxiran-2-yl]-1,3,10-trioxaspiro[4.5]decan-8-one

SMILES C1(=O)COC2(COC(O2)(C)C)C(C1OC)(C3(CO3)C)O

Canonical_SMILES CO[C@@H]1C(=O)CO[C@@]2([C@@]1(O)[C@]1(C)CO1)COC(O2)(C)C

InChI 1/C13H20O7/c1-10(2)18-7-12(20-10)13(15,11(3)6-19-11)9(16-4)8(14)5-17-12/h9,15H,5-7H2,1-4H3

InChI_3D 1S/C13H20O7/c1-10(2)18-7-12(20-10)13(15,11(3)6-19-11)9(16-4)8(14)5-17-12/h9,15H,5-7H2,1-4H3/t9-,11+,12+,13+/m1/s1

AuxInfo 1/0/N:11,12,10,13,2,3,4,1,5,9,7,8,6,14,19,20,15,17,16,18/E:(1,2)/rA:40cCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s5;s3s6;s4s6;;s7;s9;s9;;d1;s2s8;s3s7;s4s9;s8s9;s6;s5s13;s2;s2;s3;s3;s4;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s19;/rC:;.5073,-.869,0;1.3887,3.5831,0;2.6088,.8144,0;.5073,.8746,0;1.5163,.8746,0;1.2146,2.5984,0;2.0197,-.0049,0;3.575,-.5016,0;-.5354,2.5999,0;5.3145,-.31,0;3.7878,-1.4787,0;-2.0756,1.8186,0;-1,-.0014,0;1.5163,-.869,0;2.1566,2.9395,0;3.57,.5074,0;2.617,-.8182,0;3.1623,1.469,0;-1.1364,1.4753,0;.5949,-1.3613,0;.038,-1.0415,0;.9189,3.7542,0;1.6386,4.0162,0;2.1746,1.0622,0;2.8099,1.2722,0;.5945,1.3669,0;-.5359,2.0999,0;-.535,3.0999,0;-1.0354,2.6004,0;5.2597,.187,0;5.3692,-.807,0;5.8115,-.2553,0;4.2763,-1.3723,0;3.2993,-1.5851,0;3.8942,-1.9672,0;-2.2472,1.349,0;-1.904,2.2882,0;-2.5452,1.9903,0;3.2503,1.9612,0;

Duplicates CHEMBL105341_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105341_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105341_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105341_s0.sdf

Formula	C₁₃H₂₀O₇
MW	288.3
InChIKey	KWMBYTWSRAWXGU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	-0.4001
PSA	86.75
MR	65.2018
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.04975
PM7_Total_Energy_ev	-3932.18136
PM7_Electronic_Energy_ev	-29595.52479
PM7_Dipole_Debye	5.13602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.644
PM7_LUMO_Energy_ev	0.324
PM7_COSMO_Area_square_ang	272.51
PM7_COSMO_Volue_cubic_ang	334.26
PM7_Electron_Affinity_ev	-0.324
PM7_Ionization_Energy_ev	9.644
PM7_Energy_Gap_ev	9.968
PM7_Global_Hardness_ev	4.984
PM7_Global_Softness_ev	0.20064205457463885
PM7_Chemical_Potential_ev	-4.66
PM7_Electronigativity_ev	4.66
PM7_Back_Donation_Energy_ev	-1.246
PM7_Electrophilicity_ev	2.1785313001605138
OPENEYE_Name	(5~{S},6~{S},7~{S})-6-hydroxy-7-methoxy-2,2-dimethyl-6-[(2~{S})-2-methyloxiran-2-yl]-1,3,10-trioxaspiro[4.5]decan-8-one
SMILES	C1(=O)COC2(COC(O2)(C)C)C(C1OC)(C3(CO3)C)O
Canonical_SMILES	CO[C@@H]1C(=O)CO[C@@]2([C@@]1(O)[C@]1(C)CO1)COC(O2)(C)C
InChI	1/C13H20O7/c1-10(2)18-7-12(20-10)13(15,11(3)6-19-11)9(16-4)8(14)5-17-12/h9,15H,5-7H2,1-4H3
InChI_3D	1S/C13H20O7/c1-10(2)18-7-12(20-10)13(15,11(3)6-19-11)9(16-4)8(14)5-17-12/h9,15H,5-7H2,1-4H3/t9-,11+,12+,13+/m1/s1
AuxInfo	1/0/N:11,12,10,13,2,3,4,1,5,9,7,8,6,14,19,20,15,17,16,18/E:(1,2)/rA:40cCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s5;s3s6;s4s6;;s7;s9;s9;;d1;s2s8;s3s7;s4s9;s8s9;s6;s5s13;s2;s2;s3;s3;s4;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s19;/rC:;.5073,-.869,0;1.3887,3.5831,0;2.6088,.8144,0;.5073,.8746,0;1.5163,.8746,0;1.2146,2.5984,0;2.0197,-.0049,0;3.575,-.5016,0;-.5354,2.5999,0;5.3145,-.31,0;3.7878,-1.4787,0;-2.0756,1.8186,0;-1,-.0014,0;1.5163,-.869,0;2.1566,2.9395,0;3.57,.5074,0;2.617,-.8182,0;3.1623,1.469,0;-1.1364,1.4753,0;.5949,-1.3613,0;.038,-1.0415,0;.9189,3.7542,0;1.6386,4.0162,0;2.1746,1.0622,0;2.8099,1.2722,0;.5945,1.3669,0;-.5359,2.0999,0;-.535,3.0999,0;-1.0354,2.6004,0;5.2597,.187,0;5.3692,-.807,0;5.8115,-.2553,0;4.2763,-1.3723,0;3.2993,-1.5851,0;3.8942,-1.9672,0;-2.2472,1.349,0;-1.904,2.2882,0;-2.5452,1.9903,0;3.2503,1.9612,0;
Duplicates	CHEMBL105341_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105341_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105341_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105341_s0.sdf