CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31160 (9159)

Formula C₁₀H₁₀O₈

MW 258.18

InChIKey ZOZKYEHVNDEUCO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP -1.2994

PSA 105.2

MR 51.096

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -304.27095

PM7_Total_Energy_ev -3725.39134

PM7_Electronic_Energy_ev -22410.01442

PM7_Dipole_Debye 4.31887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.006

PM7_LUMO_Energy_ev -0.421

PM7_COSMO_Area_square_ang 255.53

PM7_COSMO_Volue_cubic_ang 268.29

PM7_Electron_Affinity_ev 0.421

PM7_Ionization_Energy_ev 11.006

PM7_Energy_Gap_ev 10.585

PM7_Global_Hardness_ev 5.2925

PM7_Global_Softness_ev 0.1889466225791214

PM7_Chemical_Potential_ev -5.7135

PM7_Electronigativity_ev 5.7135

PM7_Back_Donation_Energy_ev -1.323125

PM7_Electrophilicity_ev 3.083994544166273

OPENEYE_Name [(3~{S},3~{a}~{S},6~{R},6~{a}~{S})-6-acetoxy-2,5-dioxo-3,3~{a},6,6~{a}-tetrahydrofuro[3,2-b]furan-3-yl] acetate

SMILES C1(=O)C(C2C(O1)C(C(=O)O2)OC(=O)C)OC(=O)C

Canonical_SMILES CC(=O)O[C@@H]1C(=O)O[C@H]2[C@@H]1OC(=O)[C@@H]2OC(=O)C

InChI 1/C10H10O8/c1-3(11)15-7-5-6(18-9(7)13)8(10(14)17-5)16-4(2)12/h5-8H,1-2H3

InChI_3D 1S/C10H10O8/c1-3(11)15-7-5-6(18-9(7)13)8(10(14)17-5)16-4(2)12/h5-8H,1-2H3/t5-,6-,7-,8+/m0/s1

AuxInfo 1/0/N:9,10,3,4,7,8,5,6,1,2,13,14,11,12,17,18,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:28cCCCCCCCCCCOOOOOOOOHHHHHHHHHH/rB:;;;s1;s2;s5;s6s7;s3;s4;d1;d2;d3;d4;s2s7;s1s8;s3s5;s4s6;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:.5952,.8107,0;-2.4916,.8228,0;.8585,-1.5043,0;-2.0733,3.3526,0;;-1.9001,1.6292,0;-.9549,.3157,0;-.9503,1.3158,0;1.722,-2.0087,0;-1.6624,4.2643,0;1.5952,.8057,0;-3.4916,.8273,0;-.0101,-2,0;-3.0683,3.2526,0;-1.9074,.0111,0;.0082,1.6271,0;.8635,-.5044,0;-1.4892,2.5409,0;-.2057,-.4557,0;-2.332,1.8812,0;-.9573,-.1843,0;-.9491,1.8158,0;1.4698,-2.4404,0;1.9741,-1.5769,0;2.1537,-2.2609,0;-2.1183,4.4697,0;-1.2066,4.0588,0;-1.457,4.7201,0;

Duplicates ChEBI31160

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31160.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31160.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31160.sdf

Formula	C₁₀H₁₀O₈
MW	258.18
InChIKey	ZOZKYEHVNDEUCO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	-1.2994
PSA	105.2
MR	51.096
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-304.27095
PM7_Total_Energy_ev	-3725.39134
PM7_Electronic_Energy_ev	-22410.01442
PM7_Dipole_Debye	4.31887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.006
PM7_LUMO_Energy_ev	-0.421
PM7_COSMO_Area_square_ang	255.53
PM7_COSMO_Volue_cubic_ang	268.29
PM7_Electron_Affinity_ev	0.421
PM7_Ionization_Energy_ev	11.006
PM7_Energy_Gap_ev	10.585
PM7_Global_Hardness_ev	5.2925
PM7_Global_Softness_ev	0.1889466225791214
PM7_Chemical_Potential_ev	-5.7135
PM7_Electronigativity_ev	5.7135
PM7_Back_Donation_Energy_ev	-1.323125
PM7_Electrophilicity_ev	3.083994544166273
OPENEYE_Name	[(3~{S},3~{a}~{S},6~{R},6~{a}~{S})-6-acetoxy-2,5-dioxo-3,3~{a},6,6~{a}-tetrahydrofuro[3,2-b]furan-3-yl] acetate
SMILES	C1(=O)C(C2C(O1)C(C(=O)O2)OC(=O)C)OC(=O)C
Canonical_SMILES	CC(=O)O[C@@H]1C(=O)O[C@H]2[C@@H]1OC(=O)[C@@H]2OC(=O)C
InChI	1/C10H10O8/c1-3(11)15-7-5-6(18-9(7)13)8(10(14)17-5)16-4(2)12/h5-8H,1-2H3
InChI_3D	1S/C10H10O8/c1-3(11)15-7-5-6(18-9(7)13)8(10(14)17-5)16-4(2)12/h5-8H,1-2H3/t5-,6-,7-,8+/m0/s1
AuxInfo	1/0/N:9,10,3,4,7,8,5,6,1,2,13,14,11,12,17,18,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:28cCCCCCCCCCCOOOOOOOOHHHHHHHHHH/rB:;;;s1;s2;s5;s6s7;s3;s4;d1;d2;d3;d4;s2s7;s1s8;s3s5;s4s6;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:.5952,.8107,0;-2.4916,.8228,0;.8585,-1.5043,0;-2.0733,3.3526,0;;-1.9001,1.6292,0;-.9549,.3157,0;-.9503,1.3158,0;1.722,-2.0087,0;-1.6624,4.2643,0;1.5952,.8057,0;-3.4916,.8273,0;-.0101,-2,0;-3.0683,3.2526,0;-1.9074,.0111,0;.0082,1.6271,0;.8635,-.5044,0;-1.4892,2.5409,0;-.2057,-.4557,0;-2.332,1.8812,0;-.9573,-.1843,0;-.9491,1.8158,0;1.4698,-2.4404,0;1.9741,-1.5769,0;2.1537,-2.2609,0;-2.1183,4.4697,0;-1.2066,4.0588,0;-1.457,4.7201,0;
Duplicates	ChEBI31160
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31160.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31160.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31160.sdf