CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29573 (8708)

Formula C₁₅H₂₀O₇

MW 312.32

InChIKey LHLMFHLJVCWKPV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.42

logP -0.882

PSA 113.29

MR 71.3744

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.28032

PM7_Total_Energy_ev -4179.33057

PM7_Electronic_Energy_ev -33773.72461

PM7_Dipole_Debye 6.58892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.378

PM7_LUMO_Energy_ev 0.477

PM7_COSMO_Area_square_ang 265.66

PM7_COSMO_Volue_cubic_ang 342.22

PM7_Electron_Affinity_ev -0.477

PM7_Ionization_Energy_ev 10.378

PM7_Energy_Gap_ev 10.855

PM7_Global_Hardness_ev 5.4275

PM7_Global_Softness_ev 0.18424689083371718

PM7_Chemical_Potential_ev -4.9505

PM7_Electronigativity_ev 4.9505

PM7_Back_Donation_Energy_ev -1.356875

PM7_Electrophilicity_ev 2.2577107554122526

OPENEYE_Name (1~{R},2~{R},4~{R},5~{R},6~{S},7~{R},8~{R})-4,5,7-trihydroxy-2,7-dimethyl-spiro[9-oxatricyclo[6.3.1.0^{1,5}]dodecane-6,3'-oxetane]-2',10-dione

SMILES C1(=O)CC23CC(O1)C(C4(C2(C(CC3C)O)O)C(=O)OC4)(C)O

Canonical_SMILES O=C1O[C@@H]2C[C@@]3(C1)[C@H](C)C[C@H]([C@@]3([C@@]1([C@@]2(C)O)COC1=O)O)O

InChI 1/C15H20O7/c1-7-3-8(16)15(20)13(7)4-9(22-10(17)5-13)12(2,19)14(15)6-21-11(14)18/h7-9,16,19-20H,3-6H2,1-2H3

InChI_3D 1S/C15H20O7/c1-7-3-8(16)15(20)13(7)4-9(22-10(17)5-13)12(2,19)14(15)6-21-11(14)18/h7-9,16,19-20H,3-6H2,1-2H3/t7-,8-,9-,12+,13-,14+,15-/m1/s1

AuxInfo 1/0/N:14,15,4,5,3,6,7,9,8,1,2,13,11,10,12,20,16,17,22,21,18,19/rA:42cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s4;s5;s4;s2s6;s3s5s7;s9s10s11;s8s10;s7;s13;d1;d2;s2s6;s1s8;s9;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s20;s21;s22;/rC:;4.2116,.0727,0;1,0,0;2.3364,1.5827,0;1.5933,-.9135,0;4.3595,-1.3338,0;1.5933,.9135,0;2.181,-1.7226,0;3.2024,1.0827,0;3.5823,-.7045,0;2,0,0;2.9945,.1045,0;3.1756,-1.618,0;.5646,2.3293,0;3.1058,-2.6156,0;-.5,-.866,0;4.1071,1.0672,0;4.9888,-.5567,0;2.4567,-2.6838,0;3.9142,2.6814,0;2.5878,-.809,0;4.8736,-2.0414,0;1,-.5,0;1,.5,0;1.9648,1.9172,0;2.6303,1.9872,0;1.2459,-1.2732,0;1.1787,-.6339,0;4.748,-1.6485,0;4.0448,-1.7224,0;1.1603,.6635,0;1.7317,-1.9417,0;3.678,.9282,0;.1601,2.0354,0;.2707,2.7338,0;.9691,2.6232,0;3.6046,-2.6505,0;2.607,-2.5807,0;3.0709,-3.1144,0;4.4115,2.7336,0;2.8817,-1.2135,0;5.0114,-2.522,0;

Duplicates ChEBI29573

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29573.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29573.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29573.sdf

Formula	C₁₅H₂₀O₇
MW	312.32
InChIKey	LHLMFHLJVCWKPV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.42
logP	-0.882
PSA	113.29
MR	71.3744
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.28032
PM7_Total_Energy_ev	-4179.33057
PM7_Electronic_Energy_ev	-33773.72461
PM7_Dipole_Debye	6.58892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.378
PM7_LUMO_Energy_ev	0.477
PM7_COSMO_Area_square_ang	265.66
PM7_COSMO_Volue_cubic_ang	342.22
PM7_Electron_Affinity_ev	-0.477
PM7_Ionization_Energy_ev	10.378
PM7_Energy_Gap_ev	10.855
PM7_Global_Hardness_ev	5.4275
PM7_Global_Softness_ev	0.18424689083371718
PM7_Chemical_Potential_ev	-4.9505
PM7_Electronigativity_ev	4.9505
PM7_Back_Donation_Energy_ev	-1.356875
PM7_Electrophilicity_ev	2.2577107554122526
OPENEYE_Name	(1~{R},2~{R},4~{R},5~{R},6~{S},7~{R},8~{R})-4,5,7-trihydroxy-2,7-dimethyl-spiro[9-oxatricyclo[6.3.1.0^{1,5}]dodecane-6,3'-oxetane]-2',10-dione
SMILES	C1(=O)CC23CC(O1)C(C4(C2(C(CC3C)O)O)C(=O)OC4)(C)O
Canonical_SMILES	O=C1O[C@@H]2C[C@@]3(C1)[C@H](C)C[C@H]([C@@]3([C@@]1([C@@]2(C)O)COC1=O)O)O
InChI	1/C15H20O7/c1-7-3-8(16)15(20)13(7)4-9(22-10(17)5-13)12(2,19)14(15)6-21-11(14)18/h7-9,16,19-20H,3-6H2,1-2H3
InChI_3D	1S/C15H20O7/c1-7-3-8(16)15(20)13(7)4-9(22-10(17)5-13)12(2,19)14(15)6-21-11(14)18/h7-9,16,19-20H,3-6H2,1-2H3/t7-,8-,9-,12+,13-,14+,15-/m1/s1
AuxInfo	1/0/N:14,15,4,5,3,6,7,9,8,1,2,13,11,10,12,20,16,17,22,21,18,19/rA:42cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s4;s5;s4;s2s6;s3s5s7;s9s10s11;s8s10;s7;s13;d1;d2;s2s6;s1s8;s9;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s20;s21;s22;/rC:;4.2116,.0727,0;1,0,0;2.3364,1.5827,0;1.5933,-.9135,0;4.3595,-1.3338,0;1.5933,.9135,0;2.181,-1.7226,0;3.2024,1.0827,0;3.5823,-.7045,0;2,0,0;2.9945,.1045,0;3.1756,-1.618,0;.5646,2.3293,0;3.1058,-2.6156,0;-.5,-.866,0;4.1071,1.0672,0;4.9888,-.5567,0;2.4567,-2.6838,0;3.9142,2.6814,0;2.5878,-.809,0;4.8736,-2.0414,0;1,-.5,0;1,.5,0;1.9648,1.9172,0;2.6303,1.9872,0;1.2459,-1.2732,0;1.1787,-.6339,0;4.748,-1.6485,0;4.0448,-1.7224,0;1.1603,.6635,0;1.7317,-1.9417,0;3.678,.9282,0;.1601,2.0354,0;.2707,2.7338,0;.9691,2.6232,0;3.6046,-2.6505,0;2.607,-2.5807,0;3.0709,-3.1144,0;4.4115,2.7336,0;2.8817,-1.2135,0;5.0114,-2.522,0;
Duplicates	ChEBI29573
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29573.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29573.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29573.sdf