CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2733 (794)

Formula C₁₅H₂₀O₈

MW 328.32

InChIKey GEVWHIDSUOMVRI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.81

logP -1.9112

PSA 133.52

MR 72.5362

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.26772

PM7_Total_Energy_ev -4470.25632

PM7_Electronic_Energy_ev -36244.40109

PM7_Dipole_Debye 5.02038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.323

PM7_LUMO_Energy_ev 0.051

PM7_COSMO_Area_square_ang 276.4

PM7_COSMO_Volue_cubic_ang 356.24

PM7_Electron_Affinity_ev -0.051

PM7_Ionization_Energy_ev 10.323

PM7_Energy_Gap_ev 10.374

PM7_Global_Hardness_ev 5.187

PM7_Global_Softness_ev 0.192789666473877

PM7_Chemical_Potential_ev -5.136

PM7_Electronigativity_ev 5.136

PM7_Back_Donation_Energy_ev -1.29675

PM7_Electrophilicity_ev 2.5427507229612494

OPENEYE_Name (1~{S},2~{R},4~{R},5~{R},6~{S},7~{R},11~{R})-4,5,7,11-tetrahydroxy-2,7-dimethyl-spiro[9-oxatricyclo[6.3.1.0^{1,5}]dodecane-6,3'-oxetane]-2',10-dione

SMILES C1(=O)C(C23CC(O1)C(C4(C2(C(CC3C)O)O)C(=O)OC4)(C)O)O

Canonical_SMILES O=C1O[C@H]2C[C@@]3([C@H]1O)[C@H](C)C[C@H]([C@@]3([C@@]1([C@@]2(C)O)COC1=O)O)O

InChI 1/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3

InChI_3D 1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8+,9+,12+,13+,14+,15-/m1/s1

AuxInfo 1/0/N:14,15,3,4,5,7,9,8,6,1,2,13,11,10,12,21,20,16,17,23,22,18,19/rA:43cCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s4;s3;s2s5;s4s6s7;s9s10s11;s8s10;s7;s13;d1;d2;s2s5;s1s8;s6;s9;s12;s13;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s20;s21;s22;s23;/rC:;.9273,3.2116,0;-.5827,1.3364,0;1.9135,.5933,0;2.3338,3.3595,0;1,0,0;.0865,.5933,0;2.7226,1.181,0;-.0827,2.2024,0;1.7045,2.5823,0;1,1,0;.8955,1.9945,0;2.618,2.1756,0;-1.3293,-.4354,0;4.3638,2.0535,0;-.5,-.866,0;-.0672,3.1071,0;1.5567,3.9888,0;3.6838,1.4567,0;1,-1,0;-1.6814,2.9142,0;1.809,1.5878,0;3.0414,3.8736,0;-.9172,.9648,0;-.9872,1.6303,0;2.2732,.2459,0;1.6339,.1787,0;2.6485,3.748,0;2.7224,3.0448,0;1.5,0,0;.3365,.1603,0;2.9417,.7317,0;.0718,2.678,0;-1.6232,-.0309,0;-1.7338,-.7293,0;-1.0354,-.8399,0;4.3987,2.5523,0;4.3289,1.5547,0;4.8626,2.0186,0;1.433,-1.25,0;-1.7336,3.4115,0;2.2135,1.8817,0;3.522,4.0114,0;

Duplicates ChEBI2733;ChEBI182764

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2733.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2733.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2733.sdf

Formula	C₁₅H₂₀O₈
MW	328.32
InChIKey	GEVWHIDSUOMVRI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.81
logP	-1.9112
PSA	133.52
MR	72.5362
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.26772
PM7_Total_Energy_ev	-4470.25632
PM7_Electronic_Energy_ev	-36244.40109
PM7_Dipole_Debye	5.02038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.323
PM7_LUMO_Energy_ev	0.051
PM7_COSMO_Area_square_ang	276.4
PM7_COSMO_Volue_cubic_ang	356.24
PM7_Electron_Affinity_ev	-0.051
PM7_Ionization_Energy_ev	10.323
PM7_Energy_Gap_ev	10.374
PM7_Global_Hardness_ev	5.187
PM7_Global_Softness_ev	0.192789666473877
PM7_Chemical_Potential_ev	-5.136
PM7_Electronigativity_ev	5.136
PM7_Back_Donation_Energy_ev	-1.29675
PM7_Electrophilicity_ev	2.5427507229612494
OPENEYE_Name	(1~{S},2~{R},4~{R},5~{R},6~{S},7~{R},11~{R})-4,5,7,11-tetrahydroxy-2,7-dimethyl-spiro[9-oxatricyclo[6.3.1.0^{1,5}]dodecane-6,3'-oxetane]-2',10-dione
SMILES	C1(=O)C(C23CC(O1)C(C4(C2(C(CC3C)O)O)C(=O)OC4)(C)O)O
Canonical_SMILES	O=C1O[C@H]2C[C@@]3([C@H]1O)[C@H](C)C[C@H]([C@@]3([C@@]1([C@@]2(C)O)COC1=O)O)O
InChI	1/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3
InChI_3D	1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8+,9+,12+,13+,14+,15-/m1/s1
AuxInfo	1/0/N:14,15,3,4,5,7,9,8,6,1,2,13,11,10,12,21,20,16,17,23,22,18,19/rA:43cCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s4;s3;s2s5;s4s6s7;s9s10s11;s8s10;s7;s13;d1;d2;s2s5;s1s8;s6;s9;s12;s13;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s20;s21;s22;s23;/rC:;.9273,3.2116,0;-.5827,1.3364,0;1.9135,.5933,0;2.3338,3.3595,0;1,0,0;.0865,.5933,0;2.7226,1.181,0;-.0827,2.2024,0;1.7045,2.5823,0;1,1,0;.8955,1.9945,0;2.618,2.1756,0;-1.3293,-.4354,0;4.3638,2.0535,0;-.5,-.866,0;-.0672,3.1071,0;1.5567,3.9888,0;3.6838,1.4567,0;1,-1,0;-1.6814,2.9142,0;1.809,1.5878,0;3.0414,3.8736,0;-.9172,.9648,0;-.9872,1.6303,0;2.2732,.2459,0;1.6339,.1787,0;2.6485,3.748,0;2.7224,3.0448,0;1.5,0,0;.3365,.1603,0;2.9417,.7317,0;.0718,2.678,0;-1.6232,-.0309,0;-1.7338,-.7293,0;-1.0354,-.8399,0;4.3987,2.5523,0;4.3289,1.5547,0;4.8626,2.0186,0;1.433,-1.25,0;-1.7336,3.4115,0;2.2135,1.8817,0;3.522,4.0114,0;
Duplicates	ChEBI2733;ChEBI182764
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2733.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2733.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2733.sdf