CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2765 (816)

Formula C₁₅H₂₂O₁₀

MW 362.33

InChIKey UBAIOTDKPLIEDD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.67

logP -3.4478

PSA 161.6

MR 76.6758

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -369.60979

PM7_Total_Energy_ev -5090.4092

PM7_Electronic_Energy_ev -39884.80538

PM7_Dipole_Debye 3.40076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.845

PM7_LUMO_Energy_ev 0.279

PM7_COSMO_Area_square_ang 323.01

PM7_COSMO_Volue_cubic_ang 391.53

PM7_Electron_Affinity_ev -0.279

PM7_Ionization_Energy_ev 9.845

PM7_Energy_Gap_ev 10.124

PM7_Global_Hardness_ev 5.062

PM7_Global_Softness_ev 0.19755037534571315

PM7_Chemical_Potential_ev -4.783

PM7_Electronigativity_ev 4.783

PM7_Back_Donation_Energy_ev -1.2655

PM7_Electrophilicity_ev 2.2596887593836428

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{S},2~{R},4~{S},5~{R},6~{S},10~{S})-5,6-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1=COC(C2C1(C(C3C2(O3)C)O)O)OC4C(C(C(C(O4)CO)O)O)O

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

InChI 1/C15H22O10/c1-14-9-13(22-3-2-15(9,21)10(20)11(14)25-14)24-12-8(19)7(18)6(17)5(4-16)23-12/h2-3,5-13,16-21H,4H2,1H3

InChI_3D 1S/C15H22O10/c1-14-9-13(22-3-2-15(9,21)10(20)11(14)25-14)24-12-8(19)7(18)6(17)5(4-16)23-12/h2-3,5-13,16-21H,4H2,1H3/t5-,6-,7+,8-,9-,10-,11+,12+,13+,14-,15+/m1/s1

AuxInfo 1/0/N:14,1,2,15,9,7,6,8,3,5,4,11,10,13,12,24,21,20,22,19,23,16,18,25,17/rA:47cCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s6;s6;s7;s3;s8;s1s3s5;s3s4;s13;s9;s2s10;s4s13;s9s11;s5;s6;s7;s8;s12;s15;s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s19;s20;s21;s22;s23;s24;/rC:.8823,5.2614,0;.2365,4.4979,0;2.2047,4.1429,0;3.4837,5.134,0;2.6568,5.6965,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.5589,3.3794,0;.8675,1.5027,0;1.8664,5.0839,0;3.2042,4.1739,0;3.441,2.4399,0;-1.4725,3.1448,0;.5748,3.5569,0;4.1755,4.412,0;0,2.0104,0;1.965,6.4185,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;2.8266,4.8045,0;-1.8182,4.0831,0;1.2132,2.441,0;.7131,5.732,0;-.2556,4.5867,0;1.7127,4.2317,0;3.8066,5.5158,0;2.9797,6.0782,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.991,3.1277,0;1.3597,1.4149,0;3.9364,2.5076,0;2.9456,2.3723,0;3.5086,1.9445,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.1047,6.8986,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;2.9456,4.3189,0;-2.311,4.168,0;

Duplicates ChEBI2765

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2765.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2765.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2765.sdf

Formula	C₁₅H₂₂O₁₀
MW	362.33
InChIKey	UBAIOTDKPLIEDD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.67
logP	-3.4478
PSA	161.6
MR	76.6758
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-369.60979
PM7_Total_Energy_ev	-5090.4092
PM7_Electronic_Energy_ev	-39884.80538
PM7_Dipole_Debye	3.40076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.845
PM7_LUMO_Energy_ev	0.279
PM7_COSMO_Area_square_ang	323.01
PM7_COSMO_Volue_cubic_ang	391.53
PM7_Electron_Affinity_ev	-0.279
PM7_Ionization_Energy_ev	9.845
PM7_Energy_Gap_ev	10.124
PM7_Global_Hardness_ev	5.062
PM7_Global_Softness_ev	0.19755037534571315
PM7_Chemical_Potential_ev	-4.783
PM7_Electronigativity_ev	4.783
PM7_Back_Donation_Energy_ev	-1.2655
PM7_Electrophilicity_ev	2.2596887593836428
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{S},2~{R},4~{S},5~{R},6~{S},10~{S})-5,6-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1=COC(C2C1(C(C3C2(O3)C)O)O)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@]2(C)O[C@H]2[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C15H22O10/c1-14-9-13(22-3-2-15(9,21)10(20)11(14)25-14)24-12-8(19)7(18)6(17)5(4-16)23-12/h2-3,5-13,16-21H,4H2,1H3
InChI_3D	1S/C15H22O10/c1-14-9-13(22-3-2-15(9,21)10(20)11(14)25-14)24-12-8(19)7(18)6(17)5(4-16)23-12/h2-3,5-13,16-21H,4H2,1H3/t5-,6-,7+,8-,9-,10-,11+,12+,13+,14-,15+/m1/s1
AuxInfo	1/0/N:14,1,2,15,9,7,6,8,3,5,4,11,10,13,12,24,21,20,22,19,23,16,18,25,17/rA:47cCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s6;s6;s7;s3;s8;s1s3s5;s3s4;s13;s9;s2s10;s4s13;s9s11;s5;s6;s7;s8;s12;s15;s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s19;s20;s21;s22;s23;s24;/rC:.8823,5.2614,0;.2365,4.4979,0;2.2047,4.1429,0;3.4837,5.134,0;2.6568,5.6965,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.5589,3.3794,0;.8675,1.5027,0;1.8664,5.0839,0;3.2042,4.1739,0;3.441,2.4399,0;-1.4725,3.1448,0;.5748,3.5569,0;4.1755,4.412,0;0,2.0104,0;1.965,6.4185,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;2.8266,4.8045,0;-1.8182,4.0831,0;1.2132,2.441,0;.7131,5.732,0;-.2556,4.5867,0;1.7127,4.2317,0;3.8066,5.5158,0;2.9797,6.0782,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.991,3.1277,0;1.3597,1.4149,0;3.9364,2.5076,0;2.9456,2.3723,0;3.5086,1.9445,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.1047,6.8986,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;2.9456,4.3189,0;-2.311,4.168,0;
Duplicates	ChEBI2765
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2765.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2765.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2765.sdf