CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2881 (880)

Formula C₁₈H₂₂O₁₁

MW 414.37

InChIKey IBIPGYWNOBGEMH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.9

logP -2.296

PSA 161.21

MR 89.7082

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -411.83652

PM7_Total_Energy_ev -5754.9793

PM7_Electronic_Energy_ev -47300.05257

PM7_Dipole_Debye 5.97882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.143

PM7_LUMO_Energy_ev -0.264

PM7_COSMO_Area_square_ang 368.15

PM7_COSMO_Volue_cubic_ang 455.74

PM7_Electron_Affinity_ev 0.264

PM7_Ionization_Energy_ev 10.143

PM7_Energy_Gap_ev 9.879

PM7_Global_Hardness_ev 4.9395

PM7_Global_Softness_ev 0.20244964065188784

PM7_Chemical_Potential_ev -5.2035

PM7_Electronigativity_ev 5.2035

PM7_Back_Donation_Energy_ev -1.234875

PM7_Electrophilicity_ev 2.740804965077437

OPENEYE_Name [(4~{S},7~{S},8~{S},11~{S})-2-oxo-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,9-dioxatricyclo[5.3.1.0^{4,11}]undeca-1(10),5-dien-6-yl]methyl acetate

SMILES C1=C(C2C3C1OC(=O)C3=COC2OC4C(C(C(C(O4)CO)O)O)O)COC(=O)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H]4[C@H]2C(=C[C@@H]4OC3=O)COC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3

InChI_3D 1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1

AuxInfo 1/0/N:16,1,18,17,2,6,4,3,7,13,9,8,11,10,12,5,14,15,27,20,25,24,26,19,28,21,22,23,29/rA:51cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s3;;s1;s3s7;s4s8;;s10;s10;s11;s9;s12;s6;s4;s13;d5;d6;s2s14;s5s7;s13s15;s10;s11;s12;s18;s6s17;s14s15;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s24;s25;s26;s27;/rC:.9004,3.2208,0;-1.001,.5909,0;-.996,1.592,0;1.4925,2.4137,0;-1.5887,2.3988,0;3.9886,3.291,0;-.0505,2.9072,0;-.0459,1.9061,0;.9076,1.6011,0;3.6793,-1.8678,0;3.7251,-2.8668,0;2.794,-1.4029,0;2.877,-3.4063,0;.9002,.6011,0;1.9458,-1.9424,0;3.4846,4.1548,0;2.4925,2.4182,0;1.8161,-4.7981,0;-2.5887,2.3936,0;4.9885,3.2955,0;;-1.0042,3.2119,0;1.983,-2.9468,0;4.2083,-.1997,0;5.4332,-2.4859,0;3.4048,-.6111,0;1.2099,-5.5934,0;3.4925,2.4227,0;1.2804,-.3238,0;1.0528,3.697,0;-1.4358,.3441,0;-.0528,3.4072,0;-.0435,1.4061,0;1.3829,1.4459,0;4.1751,-1.933,0;3.9166,-3.3287,0;2.4568,-1.0337,0;3.2152,-3.7745,0;1.3911,.6962,0;1.4571,-2.0483,0;3.0528,3.9028,0;3.9165,4.4067,0;3.2327,4.5867,0;2.4902,2.9182,0;2.4948,1.9182,0;2.2138,-5.1012,0;1.4185,-4.495,0;4.6967,-.0923,0;5.7714,-2.8542,0;3.2147,-.1487,0;1.4028,-6.0547,0;

Duplicates ChEBI2881

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2881.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2881.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2881.sdf

Formula	C₁₈H₂₂O₁₁
MW	414.37
InChIKey	IBIPGYWNOBGEMH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.9
logP	-2.296
PSA	161.21
MR	89.7082
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-411.83652
PM7_Total_Energy_ev	-5754.9793
PM7_Electronic_Energy_ev	-47300.05257
PM7_Dipole_Debye	5.97882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.143
PM7_LUMO_Energy_ev	-0.264
PM7_COSMO_Area_square_ang	368.15
PM7_COSMO_Volue_cubic_ang	455.74
PM7_Electron_Affinity_ev	0.264
PM7_Ionization_Energy_ev	10.143
PM7_Energy_Gap_ev	9.879
PM7_Global_Hardness_ev	4.9395
PM7_Global_Softness_ev	0.20244964065188784
PM7_Chemical_Potential_ev	-5.2035
PM7_Electronigativity_ev	5.2035
PM7_Back_Donation_Energy_ev	-1.234875
PM7_Electrophilicity_ev	2.740804965077437
OPENEYE_Name	[(4~{S},7~{S},8~{S},11~{S})-2-oxo-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,9-dioxatricyclo[5.3.1.0^{4,11}]undeca-1(10),5-dien-6-yl]methyl acetate
SMILES	C1=C(C2C3C1OC(=O)C3=COC2OC4C(C(C(C(O4)CO)O)O)O)COC(=O)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H]4[C@H]2C(=C[C@@H]4OC3=O)COC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3
InChI_3D	1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1
AuxInfo	1/0/N:16,1,18,17,2,6,4,3,7,13,9,8,11,10,12,5,14,15,27,20,25,24,26,19,28,21,22,23,29/rA:51cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s3;;s1;s3s7;s4s8;;s10;s10;s11;s9;s12;s6;s4;s13;d5;d6;s2s14;s5s7;s13s15;s10;s11;s12;s18;s6s17;s14s15;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s24;s25;s26;s27;/rC:.9004,3.2208,0;-1.001,.5909,0;-.996,1.592,0;1.4925,2.4137,0;-1.5887,2.3988,0;3.9886,3.291,0;-.0505,2.9072,0;-.0459,1.9061,0;.9076,1.6011,0;3.6793,-1.8678,0;3.7251,-2.8668,0;2.794,-1.4029,0;2.877,-3.4063,0;.9002,.6011,0;1.9458,-1.9424,0;3.4846,4.1548,0;2.4925,2.4182,0;1.8161,-4.7981,0;-2.5887,2.3936,0;4.9885,3.2955,0;;-1.0042,3.2119,0;1.983,-2.9468,0;4.2083,-.1997,0;5.4332,-2.4859,0;3.4048,-.6111,0;1.2099,-5.5934,0;3.4925,2.4227,0;1.2804,-.3238,0;1.0528,3.697,0;-1.4358,.3441,0;-.0528,3.4072,0;-.0435,1.4061,0;1.3829,1.4459,0;4.1751,-1.933,0;3.9166,-3.3287,0;2.4568,-1.0337,0;3.2152,-3.7745,0;1.3911,.6962,0;1.4571,-2.0483,0;3.0528,3.9028,0;3.9165,4.4067,0;3.2327,4.5867,0;2.4902,2.9182,0;2.4948,1.9182,0;2.2138,-5.1012,0;1.4185,-4.495,0;4.6967,-.0923,0;5.7714,-2.8542,0;3.2147,-.1487,0;1.4028,-6.0547,0;
Duplicates	ChEBI2881
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2881.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2881.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2881.sdf