CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2795_s0 (833)

Formula C₁₁H₂₀O₁₀

MW 312.27

InChIKey CKIPPJHUIHDREQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 10

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.8

logP -4.7581

PSA 169.3

MR 62.1506

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -432.82277

PM7_Total_Energy_ev -4574.15567

PM7_Electronic_Energy_ev -32626.77574

PM7_Dipole_Debye 5.71511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.061

PM7_LUMO_Energy_ev 0.94

PM7_COSMO_Area_square_ang 288.13

PM7_COSMO_Volue_cubic_ang 338.05

PM7_Electron_Affinity_ev -0.94

PM7_Ionization_Energy_ev 10.061

PM7_Energy_Gap_ev 11.001

PM7_Global_Hardness_ev 5.5005

PM7_Global_Softness_ev 0.181801654395055

PM7_Chemical_Potential_ev -4.5605

PM7_Electronigativity_ev 4.5605

PM7_Back_Donation_Energy_ev -1.375125

PM7_Electrophilicity_ev 1.8905699709117354

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2,3,5-triol

SMILES C1C(C(C(C(O1)OC2C(C(OC(C2O)O)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@H]1O)O[C@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O

InChI 1/C11H20O10/c12-1-4-6(15)9(8(17)10(18)20-4)21-11-7(16)5(14)3(13)2-19-11/h3-18H,1-2H2

InChI_3D 1S/C11H20O10/c12-1-4-6(15)9(8(17)10(18)20-4)21-11-7(16)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4+,5-,6-,7+,8+,9-,10-,11+/m0/s1

AuxInfo 1/0/N:11,1,2,8,3,5,6,7,4,10,9,20,14,15,16,17,18,19,12,13,21/rA:41cCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s3;s4;s5;s6;s7;s8;s1s9;s8s10;s2;s3;s5;s6;s7;s10;s11;s4s9;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;/rC:-.8675,1.5027,0;-.8675,.4975,0;;1.8182,4.0831,0;1.8183,5.0832,0;.8675,.4975,0;2.6813,3.578,0;2.6903,5.5832,0;.8675,1.5027,0;3.5533,4.0781,0;3.8139,6.9248,0;0,2.0104,0;3.5622,5.0832,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;.0946,4.7811,0;2.5912,.7997,0;3.8009,2.2331,0;4.5393,4.2449,0;4.4559,7.6915,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.326,4.1709,0;1.6482,5.5534,0;1.0376,.0273,0;2.3581,3.1966,0;2.3693,5.9665,0;1.3597,1.4149,0;3.722,3.6074,0;3.4305,7.2459,0;4.1972,6.6038,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-.2264,5.1644,0;2.9122,.4164,0;3.6281,1.7639,0;4.7136,4.7136,0;4.2845,8.1612,0;

Duplicates ChEBI2795_s0;ChEBI146493;ChEBI146538;ChEBI150697;ChEBI152426

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2795_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2795_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2795_s0.sdf

Formula	C₁₁H₂₀O₁₀
MW	312.27
InChIKey	CKIPPJHUIHDREQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	10
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.8
logP	-4.7581
PSA	169.3
MR	62.1506
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-432.82277
PM7_Total_Energy_ev	-4574.15567
PM7_Electronic_Energy_ev	-32626.77574
PM7_Dipole_Debye	5.71511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.061
PM7_LUMO_Energy_ev	0.94
PM7_COSMO_Area_square_ang	288.13
PM7_COSMO_Volue_cubic_ang	338.05
PM7_Electron_Affinity_ev	-0.94
PM7_Ionization_Energy_ev	10.061
PM7_Energy_Gap_ev	11.001
PM7_Global_Hardness_ev	5.5005
PM7_Global_Softness_ev	0.181801654395055
PM7_Chemical_Potential_ev	-4.5605
PM7_Electronigativity_ev	4.5605
PM7_Back_Donation_Energy_ev	-1.375125
PM7_Electrophilicity_ev	1.8905699709117354
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2,3,5-triol
SMILES	C1C(C(C(C(O1)OC2C(C(OC(C2O)O)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@H]1O)O[C@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C11H20O10/c12-1-4-6(15)9(8(17)10(18)20-4)21-11-7(16)5(14)3(13)2-19-11/h3-18H,1-2H2
InChI_3D	1S/C11H20O10/c12-1-4-6(15)9(8(17)10(18)20-4)21-11-7(16)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4+,5-,6-,7+,8+,9-,10-,11+/m0/s1
AuxInfo	1/0/N:11,1,2,8,3,5,6,7,4,10,9,20,14,15,16,17,18,19,12,13,21/rA:41cCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s3;s4;s5;s6;s7;s8;s1s9;s8s10;s2;s3;s5;s6;s7;s10;s11;s4s9;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;/rC:-.8675,1.5027,0;-.8675,.4975,0;;1.8182,4.0831,0;1.8183,5.0832,0;.8675,.4975,0;2.6813,3.578,0;2.6903,5.5832,0;.8675,1.5027,0;3.5533,4.0781,0;3.8139,6.9248,0;0,2.0104,0;3.5622,5.0832,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;.0946,4.7811,0;2.5912,.7997,0;3.8009,2.2331,0;4.5393,4.2449,0;4.4559,7.6915,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.326,4.1709,0;1.6482,5.5534,0;1.0376,.0273,0;2.3581,3.1966,0;2.3693,5.9665,0;1.3597,1.4149,0;3.722,3.6074,0;3.4305,7.2459,0;4.1972,6.6038,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-.2264,5.1644,0;2.9122,.4164,0;3.6281,1.7639,0;4.7136,4.7136,0;4.2845,8.1612,0;
Duplicates	ChEBI2795_s0;ChEBI146493;ChEBI146538;ChEBI150697;ChEBI152426
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2795_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2795_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2795_s0.sdf