CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195298 (108434)

Formula C₁₁H₁₆O₅

MW 228.24

InChIKey XWOHZIIPBYAMJX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.82

logP 0.025

PSA 75.99

MR 54.9826

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.31186

PM7_Total_Energy_ev -3043.73631

PM7_Electronic_Energy_ev -19292.89084

PM7_Dipole_Debye 2.90591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.86

PM7_LUMO_Energy_ev -0.117

PM7_COSMO_Area_square_ang 241.41

PM7_COSMO_Volue_cubic_ang 267.84

PM7_Electron_Affinity_ev 0.117

PM7_Ionization_Energy_ev 9.86

PM7_Energy_Gap_ev 9.743

PM7_Global_Hardness_ev 4.8715

PM7_Global_Softness_ev 0.20527558246946526

PM7_Chemical_Potential_ev -4.9885

PM7_Electronigativity_ev 4.9885

PM7_Back_Donation_Energy_ev -1.217875

PM7_Electrophilicity_ev 2.554155008724212

OPENEYE_Name methyl (1~{R},4~{a}~{S},6~{S},7~{R},7~{a}~{S})-1,6-dihydroxy-7-methyl-1,4~{a},5,6,7,7~{a}-hexahydrocyclopenta[c]pyran-4-carboxylate

SMILES C1=C(C2CC(C(C2C(O1)O)C)O)C(=O)OC

Canonical_SMILES COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@H]2C)O)O

InChI 1/C11H16O5/c1-5-8(12)3-6-7(10(13)15-2)4-16-11(14)9(5)6/h4-6,8-9,11-12,14H,3H2,1-2H3

InChI_3D 1S/C11H16O5/c1-5-8(12)3-6-7(10(13)15-2)4-16-11(14)9(5)6/h4-6,8-9,11-12,14H,3H2,1-2H3/t5-,6+,8-,9+,11+/m0/s1

AuxInfo 1/0/N:10,11,4,1,7,5,2,8,6,3,9,14,12,15,16,13/rA:32cCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s2;;s2s4;s5;s6;s4s7;s6;s7;;d3;s1s9;s8;s9;s3s11;s1;s4;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;/rC:;.868,-.4979,0;.8674,-1.4979,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,1.3168,0;3.2858,.5022,0;.868,1.5137,0;1.9822,2.9156,0;1.7326,-2.9984,0;.0011,-1.9974,0;0,1.0058,0;4.5862,1.6733,0;.2237,2.2785,0;1.7332,-1.9984,0;-.4327,-.2506,0;3.1268,-.5626,0;2.4904,-.7694,0;1.3035,.2496,0;2.1405,.7119,0;3.1268,1.5668,0;3.6574,.1676,0;1.1901,1.8961,0;1.5254,2.7122,0;1.7788,3.3724,0;2.4389,3.1189,0;2.2326,-2.9987,0;1.2326,-2.9981,0;1.7323,-3.4984,0;5.0617,1.5188,0;-.2685,2.1907,0;

Duplicates ChEBI195298

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195298.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195298.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195298.sdf

Formula	C₁₁H₁₆O₅
MW	228.24
InChIKey	XWOHZIIPBYAMJX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.82
logP	0.025
PSA	75.99
MR	54.9826
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.31186
PM7_Total_Energy_ev	-3043.73631
PM7_Electronic_Energy_ev	-19292.89084
PM7_Dipole_Debye	2.90591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.86
PM7_LUMO_Energy_ev	-0.117
PM7_COSMO_Area_square_ang	241.41
PM7_COSMO_Volue_cubic_ang	267.84
PM7_Electron_Affinity_ev	0.117
PM7_Ionization_Energy_ev	9.86
PM7_Energy_Gap_ev	9.743
PM7_Global_Hardness_ev	4.8715
PM7_Global_Softness_ev	0.20527558246946526
PM7_Chemical_Potential_ev	-4.9885
PM7_Electronigativity_ev	4.9885
PM7_Back_Donation_Energy_ev	-1.217875
PM7_Electrophilicity_ev	2.554155008724212
OPENEYE_Name	methyl (1~{R},4~{a}~{S},6~{S},7~{R},7~{a}~{S})-1,6-dihydroxy-7-methyl-1,4~{a},5,6,7,7~{a}-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILES	C1=C(C2CC(C(C2C(O1)O)C)O)C(=O)OC
Canonical_SMILES	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@H]2C)O)O
InChI	1/C11H16O5/c1-5-8(12)3-6-7(10(13)15-2)4-16-11(14)9(5)6/h4-6,8-9,11-12,14H,3H2,1-2H3
InChI_3D	1S/C11H16O5/c1-5-8(12)3-6-7(10(13)15-2)4-16-11(14)9(5)6/h4-6,8-9,11-12,14H,3H2,1-2H3/t5-,6+,8-,9+,11+/m0/s1
AuxInfo	1/0/N:10,11,4,1,7,5,2,8,6,3,9,14,12,15,16,13/rA:32cCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s2;;s2s4;s5;s6;s4s7;s6;s7;;d3;s1s9;s8;s9;s3s11;s1;s4;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;/rC:;.868,-.4979,0;.8674,-1.4979,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,1.3168,0;3.2858,.5022,0;.868,1.5137,0;1.9822,2.9156,0;1.7326,-2.9984,0;.0011,-1.9974,0;0,1.0058,0;4.5862,1.6733,0;.2237,2.2785,0;1.7332,-1.9984,0;-.4327,-.2506,0;3.1268,-.5626,0;2.4904,-.7694,0;1.3035,.2496,0;2.1405,.7119,0;3.1268,1.5668,0;3.6574,.1676,0;1.1901,1.8961,0;1.5254,2.7122,0;1.7788,3.3724,0;2.4389,3.1189,0;2.2326,-2.9987,0;1.2326,-2.9981,0;1.7323,-3.4984,0;5.0617,1.5188,0;-.2685,2.1907,0;
Duplicates	ChEBI195298
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195298.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195298.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195298.sdf