CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10022_t1 (4599)

Formula C₁₅H₂₀O₆

MW 296.32

InChIKey PVTUERPXLWOPRX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.28

logP -0.5496

PSA 96.36

MR 70.1746

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.06227

PM7_Total_Energy_ev -3882.64983

PM7_Electronic_Energy_ev -30720.59182

PM7_Dipole_Debye 3.855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.827

PM7_LUMO_Energy_ev -0.564

PM7_COSMO_Area_square_ang 260.35

PM7_COSMO_Volue_cubic_ang 333.46

PM7_Electron_Affinity_ev 0.564

PM7_Ionization_Energy_ev 9.827

PM7_Energy_Gap_ev 9.263

PM7_Global_Hardness_ev 4.6315

PM7_Global_Softness_ev 0.21591277124041888

PM7_Chemical_Potential_ev -5.1955

PM7_Electronigativity_ev 5.1955

PM7_Back_Donation_Energy_ev -1.157875

PM7_Electrophilicity_ev 2.914090494440246

OPENEYE_Name (1~{R},2~{S},5~{S},7~{R},9~{R},10~{R},12~{S})-10-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-spiro[8-oxatricyclo[7.2.1.0^{2,7}]dodecane-12,2'-oxirane]-3,4-dione

SMILES C1C(C(=O)C(=O)C2(C1OC3C(CC2(C34CO4)C)O)CO)C

Canonical_SMILES OC[C@@]12[C@@H](C[C@@H](C(=O)C1=O)C)O[C@H]1[C@]3([C@]2(C)C[C@H]1O)CO3

InChI 1/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h7-9,12,16-17H,3-6H2,1-2H3

InChI_3D 1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h7-9,12,16-17H,3-6H2,1-2H3/t7-,8+,9+,12+,13+,14+,15-/m0/s1

AuxInfo 1/0/N:13,14,1,4,15,5,2,9,6,3,7,8,10,11,12,21,20,16,19,17,18/rA:41cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s1;s3;;s4s8;s4;s6s7s10;s5s8s10;s2;s10;s11;d3;s5s12;s6s8;d7;s9;s15;s1;s1;s2;s4;s4;s5;s5;s6;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s20;s21;/rC:-.5567,.9686,0;;-.5575,-.9657,0;-2.4244,.3827,0;-4.8876,.4111,0;-1.6686,.9633,0;-1.6717,-.9626,0;-3.3473,1.9351,0;-2.4187,1.5039,0;-3.3473,-.0023,0;-2.2261,-.0023,0;-3.9136,.966,0;1.342,1.1231,0;-3.8449,-.8697,0;-2.7261,-.8683,0;-.0587,-1.8324,0;-4.8812,1.532,0;-2.2261,1.9351,0;-2.1729,-1.8279,0;-1.9157,3.1801,0;-3.2261,-1.7343,0;-.6448,1.4608,0;-.0869,1.1397,0;.3828,-.3216,0;-1.9285,.4467,0;-2.295,-.1003,0;-4.7193,-.0597,0;-5.3805,.3271,0;-1.4176,.5309,0;-3.5962,2.3688,0;-1.9242,1.43,0;1.6629,.7397,0;1.7255,1.444,0;1.0211,1.5066,0;-3.4112,-1.1185,0;-4.0937,-1.3034,0;-4.2786,-.6209,0;-2.2931,-1.1183,0;-3.1591,-.6183,0;-2.2586,3.544,0;-2.9761,-2.1674,0;

Duplicates ChEBI10022_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10022_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10022_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10022_t1.sdf

Formula	C₁₅H₂₀O₆
MW	296.32
InChIKey	PVTUERPXLWOPRX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.28
logP	-0.5496
PSA	96.36
MR	70.1746
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.06227
PM7_Total_Energy_ev	-3882.64983
PM7_Electronic_Energy_ev	-30720.59182
PM7_Dipole_Debye	3.855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.827
PM7_LUMO_Energy_ev	-0.564
PM7_COSMO_Area_square_ang	260.35
PM7_COSMO_Volue_cubic_ang	333.46
PM7_Electron_Affinity_ev	0.564
PM7_Ionization_Energy_ev	9.827
PM7_Energy_Gap_ev	9.263
PM7_Global_Hardness_ev	4.6315
PM7_Global_Softness_ev	0.21591277124041888
PM7_Chemical_Potential_ev	-5.1955
PM7_Electronigativity_ev	5.1955
PM7_Back_Donation_Energy_ev	-1.157875
PM7_Electrophilicity_ev	2.914090494440246
OPENEYE_Name	(1~{R},2~{S},5~{S},7~{R},9~{R},10~{R},12~{S})-10-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-spiro[8-oxatricyclo[7.2.1.0^{2,7}]dodecane-12,2'-oxirane]-3,4-dione
SMILES	C1C(C(=O)C(=O)C2(C1OC3C(CC2(C34CO4)C)O)CO)C
Canonical_SMILES	OC[C@@]12[C@@H](C[C@@H](C(=O)C1=O)C)O[C@H]1[C@]3([C@]2(C)C[C@H]1O)CO3
InChI	1/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h7-9,12,16-17H,3-6H2,1-2H3
InChI_3D	1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h7-9,12,16-17H,3-6H2,1-2H3/t7-,8+,9+,12+,13+,14+,15-/m0/s1
AuxInfo	1/0/N:13,14,1,4,15,5,2,9,6,3,7,8,10,11,12,21,20,16,19,17,18/rA:41cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s1;s3;;s4s8;s4;s6s7s10;s5s8s10;s2;s10;s11;d3;s5s12;s6s8;d7;s9;s15;s1;s1;s2;s4;s4;s5;s5;s6;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s20;s21;/rC:-.5567,.9686,0;;-.5575,-.9657,0;-2.4244,.3827,0;-4.8876,.4111,0;-1.6686,.9633,0;-1.6717,-.9626,0;-3.3473,1.9351,0;-2.4187,1.5039,0;-3.3473,-.0023,0;-2.2261,-.0023,0;-3.9136,.966,0;1.342,1.1231,0;-3.8449,-.8697,0;-2.7261,-.8683,0;-.0587,-1.8324,0;-4.8812,1.532,0;-2.2261,1.9351,0;-2.1729,-1.8279,0;-1.9157,3.1801,0;-3.2261,-1.7343,0;-.6448,1.4608,0;-.0869,1.1397,0;.3828,-.3216,0;-1.9285,.4467,0;-2.295,-.1003,0;-4.7193,-.0597,0;-5.3805,.3271,0;-1.4176,.5309,0;-3.5962,2.3688,0;-1.9242,1.43,0;1.6629,.7397,0;1.7255,1.444,0;1.0211,1.5066,0;-3.4112,-1.1185,0;-4.0937,-1.3034,0;-4.2786,-.6209,0;-2.2931,-1.1183,0;-3.1591,-.6183,0;-2.2586,3.544,0;-2.9761,-2.1674,0;
Duplicates	ChEBI10022_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10022_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10022_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10022_t1.sdf