CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17429 (6369)

Formula C₁₂H₂₀O₁₁

MW 340.28

InChIKey CUKZGOBWGGOLIQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -3.49

logP -5.1874

PSA 186.37

MR 67.1956

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -455.29243

PM7_Total_Energy_ev -4991.56555

PM7_Electronic_Energy_ev -38133.1783

PM7_Dipole_Debye 4.032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.064

PM7_LUMO_Energy_ev 0.101

PM7_COSMO_Area_square_ang 293.67

PM7_COSMO_Volue_cubic_ang 365.88

PM7_Electron_Affinity_ev -0.101

PM7_Ionization_Energy_ev 10.064

PM7_Energy_Gap_ev 10.165

PM7_Global_Hardness_ev 5.0825

PM7_Global_Softness_ev 0.19675356615838663

PM7_Chemical_Potential_ev -4.9815

PM7_Electronigativity_ev 4.9815

PM7_Back_Donation_Energy_ev -1.270625

PM7_Electrophilicity_ev 2.441253541564191

OPENEYE_Name (2~{R},3~{S},5~{R},6~{R})-2-[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-one

SMILES C1(=O)C(C(OC(C1O)OC2(C(C(C(O2)CO)O)O)CO)CO)O

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

InChI 1/C12H20O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-7,9-11,13-17,19-20H,1-3H2

InChI_3D 1S/C12H20O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-7,9-11,13-17,19-20H,1-3H2/t4-,5-,6-,7-,9-,10+,11-,12+/m1/s1

AuxInfo 1/0/N:10,11,12,6,7,2,4,1,3,5,8,9,20,21,22,16,18,13,17,19,14,15,23/rA:43cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2;s4;s3;s5;s6;s7;s9;d1;s6s8;s7s9;s2;s3;s4;s5;s10;s11;s12;s8s9;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4168,4.3576,0;2.717,3.6411,0;-.8675,1.5027,0;2.95,5.2419,0;.8675,1.5027,0;1.8182,4.0831,0;-1.4725,3.1448,0;2.4796,6.9275,0;.849,4.3295,0;0,-1,0;0,2.0104,0;1.9633,5.0772,0;-1.2077,-.4429,0;2.5912,.7997,0;4.5352,3.0116,0;2.1836,2.7953,0;-1.8182,4.0831,0;2.2108,7.8907,0;-.1201,4.5759,0;1.2132,2.441,0;-1.36,.5838,0;1.0376,.0273,0;3.8324,4.6356,0;3.1095,3.3314,0;-1.3597,1.4149,0;3.4145,5.4269,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;-1.6999,-.5306,0;2.9122,.4164,0;5.028,3.0961,0;2.4166,2.3528,0;-2.311,4.168,0;2.5607,8.2479,0;-.2557,5.0572,0;

Duplicates ChEBI17429

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17429.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17429.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17429.sdf

Formula	C₁₂H₂₀O₁₁
MW	340.28
InChIKey	CUKZGOBWGGOLIQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-3.49
logP	-5.1874
PSA	186.37
MR	67.1956
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-455.29243
PM7_Total_Energy_ev	-4991.56555
PM7_Electronic_Energy_ev	-38133.1783
PM7_Dipole_Debye	4.032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.064
PM7_LUMO_Energy_ev	0.101
PM7_COSMO_Area_square_ang	293.67
PM7_COSMO_Volue_cubic_ang	365.88
PM7_Electron_Affinity_ev	-0.101
PM7_Ionization_Energy_ev	10.064
PM7_Energy_Gap_ev	10.165
PM7_Global_Hardness_ev	5.0825
PM7_Global_Softness_ev	0.19675356615838663
PM7_Chemical_Potential_ev	-4.9815
PM7_Electronigativity_ev	4.9815
PM7_Back_Donation_Energy_ev	-1.270625
PM7_Electrophilicity_ev	2.441253541564191
OPENEYE_Name	(2~{R},3~{S},5~{R},6~{R})-2-[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-one
SMILES	C1(=O)C(C(OC(C1O)OC2(C(C(C(O2)CO)O)O)CO)CO)O
Canonical_SMILES	OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H](C(=O)[C@H]1O)O
InChI	1/C12H20O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-7,9-11,13-17,19-20H,1-3H2
InChI_3D	1S/C12H20O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-7,9-11,13-17,19-20H,1-3H2/t4-,5-,6-,7-,9-,10+,11-,12+/m1/s1
AuxInfo	1/0/N:10,11,12,6,7,2,4,1,3,5,8,9,20,21,22,16,18,13,17,19,14,15,23/rA:43cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2;s4;s3;s5;s6;s7;s9;d1;s6s8;s7s9;s2;s3;s4;s5;s10;s11;s12;s8s9;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4168,4.3576,0;2.717,3.6411,0;-.8675,1.5027,0;2.95,5.2419,0;.8675,1.5027,0;1.8182,4.0831,0;-1.4725,3.1448,0;2.4796,6.9275,0;.849,4.3295,0;0,-1,0;0,2.0104,0;1.9633,5.0772,0;-1.2077,-.4429,0;2.5912,.7997,0;4.5352,3.0116,0;2.1836,2.7953,0;-1.8182,4.0831,0;2.2108,7.8907,0;-.1201,4.5759,0;1.2132,2.441,0;-1.36,.5838,0;1.0376,.0273,0;3.8324,4.6356,0;3.1095,3.3314,0;-1.3597,1.4149,0;3.4145,5.4269,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;-1.6999,-.5306,0;2.9122,.4164,0;5.028,3.0961,0;2.4166,2.3528,0;-2.311,4.168,0;2.5607,8.2479,0;-.2557,5.0572,0;
Duplicates	ChEBI17429
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17429.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17429.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17429.sdf