CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17863 (6683)

Formula C₁₂H₂₀O₁₁

MW 340.28

InChIKey FSICMNGKCHFHGP-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 11

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.28

logP -5.189

PSA 186.37

MR 67.1576

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -451.7227

PM7_Total_Energy_ev -4991.44454

PM7_Electronic_Energy_ev -36557.70815

PM7_Dipole_Debye 7.22798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.319

PM7_LUMO_Energy_ev 0.196

PM7_COSMO_Area_square_ang 312.47

PM7_COSMO_Volue_cubic_ang 365.29

PM7_Electron_Affinity_ev -0.196

PM7_Ionization_Energy_ev 10.319

PM7_Energy_Gap_ev 10.515

PM7_Global_Hardness_ev 5.2575

PM7_Global_Softness_ev 0.1902044698050404

PM7_Chemical_Potential_ev -5.0615

PM7_Electronigativity_ev 5.0615

PM7_Back_Donation_Energy_ev -1.314375

PM7_Electrophilicity_ev 2.4364034474560152

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

SMILES C1(=O)C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O

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

InChI 1/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-10,12-19H,1-2H2

InChI_3D 1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-10,12-19H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1

AuxInfo 1/0/N:11,12,8,9,5,4,3,2,7,6,1,10,21,22,19,18,17,16,20,13,14,15,23/rA:43cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s3;s4;s5;s6;s7;s8;s9;d1;s1s9;s8s10;s2;s3;s4;s5;s7;s11;s12;s6s10;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;/rC:-.8675,1.5027,0;-.8675,.4975,0;;5.3113,.9776,0;5.3172,-.0224,0;.8675,.4975,0;4.4452,1.4776,0;4.4481,-.5276,0;.8675,1.5027,0;3.5762,.9724,0;3.3325,-1.8759,0;1.4725,3.1448,0;-1.735,2.0001,0;0,2.0104,0;3.5732,-.0327,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.9065,2.6233,0;7.0391,.2899,0;3.3177,2.8159,0;2.695,-2.6463,0;1.8182,4.0831,0;2.5912,.7997,0;-1.36,.5838,0;-.321,-.3833,0;5.804,.8927,0;5.49,-.4915,0;1.0376,.0273,0;4.7662,1.8609,0;4.7714,-.909,0;1.3597,1.4149,0;3.4047,1.4421,0;3.7178,-2.1946,0;2.9473,-1.5571,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;.9521,-1.8113,0;6.3988,2.7111,0;7.3623,-.0915,0;3.4877,3.2861,0;2.8693,-3.115,0;1.4983,4.4674,0;

Duplicates ChEBI17863;ChEBI136504;ChEBI143029;ChEBI143068

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17863.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17863.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17863.sdf

Formula	C₁₂H₂₀O₁₁
MW	340.28
InChIKey	FSICMNGKCHFHGP-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	11
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.28
logP	-5.189
PSA	186.37
MR	67.1576
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-451.7227
PM7_Total_Energy_ev	-4991.44454
PM7_Electronic_Energy_ev	-36557.70815
PM7_Dipole_Debye	7.22798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.319
PM7_LUMO_Energy_ev	0.196
PM7_COSMO_Area_square_ang	312.47
PM7_COSMO_Volue_cubic_ang	365.29
PM7_Electron_Affinity_ev	-0.196
PM7_Ionization_Energy_ev	10.319
PM7_Energy_Gap_ev	10.515
PM7_Global_Hardness_ev	5.2575
PM7_Global_Softness_ev	0.1902044698050404
PM7_Chemical_Potential_ev	-5.0615
PM7_Electronigativity_ev	5.0615
PM7_Back_Donation_Energy_ev	-1.314375
PM7_Electrophilicity_ev	2.4364034474560152
OPENEYE_Name	(3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-one
SMILES	C1(=O)C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1OC(=O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-10,12-19H,1-2H2
InChI_3D	1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-10,12-19H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1
AuxInfo	1/0/N:11,12,8,9,5,4,3,2,7,6,1,10,21,22,19,18,17,16,20,13,14,15,23/rA:43cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s3;s4;s5;s6;s7;s8;s9;d1;s1s9;s8s10;s2;s3;s4;s5;s7;s11;s12;s6s10;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;/rC:-.8675,1.5027,0;-.8675,.4975,0;;5.3113,.9776,0;5.3172,-.0224,0;.8675,.4975,0;4.4452,1.4776,0;4.4481,-.5276,0;.8675,1.5027,0;3.5762,.9724,0;3.3325,-1.8759,0;1.4725,3.1448,0;-1.735,2.0001,0;0,2.0104,0;3.5732,-.0327,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.9065,2.6233,0;7.0391,.2899,0;3.3177,2.8159,0;2.695,-2.6463,0;1.8182,4.0831,0;2.5912,.7997,0;-1.36,.5838,0;-.321,-.3833,0;5.804,.8927,0;5.49,-.4915,0;1.0376,.0273,0;4.7662,1.8609,0;4.7714,-.909,0;1.3597,1.4149,0;3.4047,1.4421,0;3.7178,-2.1946,0;2.9473,-1.5571,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;.9521,-1.8113,0;6.3988,2.7111,0;7.3623,-.0915,0;3.4877,3.2861,0;2.8693,-3.115,0;1.4983,4.4674,0;
Duplicates	ChEBI17863;ChEBI136504;ChEBI143029;ChEBI143068
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17863.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17863.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17863.sdf