CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2411 (581)

Formula C₁₄H₂₄O₁₂

MW 384.34

InChIKey QBQSGZSHVKFNMZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.74

logP -4.8264

PSA 195.6

MR 77.8566

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -509.04745

PM7_Total_Energy_ev -5586.95694

PM7_Electronic_Energy_ev -44768.57485

PM7_Dipole_Debye 4.08252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.031

PM7_LUMO_Energy_ev 0.837

PM7_COSMO_Area_square_ang 349.71

PM7_COSMO_Volue_cubic_ang 425.97

PM7_Electron_Affinity_ev -0.837

PM7_Ionization_Energy_ev 10.031

PM7_Energy_Gap_ev 10.868

PM7_Global_Hardness_ev 5.434

PM7_Global_Softness_ev 0.1840264998159735

PM7_Chemical_Potential_ev -4.597

PM7_Electronigativity_ev 4.597

PM7_Back_Donation_Energy_ev -1.3585

PM7_Electrophilicity_ev 1.9444616304747884

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

SMILES C(=O)(C)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@H](OC(=O)C)[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/C14H24O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-22H,2-3H2,1H3

InChI_3D 1S/C14H24O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13+,14-/m1/s1

AuxInfo 1/0/N:12,13,14,1,8,9,4,2,3,6,7,5,10,11,23,24,15,20,18,19,21,22,25,16,17,26/rA:50cCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s7;s6;s1;s8;s9;d1;s8s11;s9s10;s2;s3;s4;s6;s7;s13;s14;s1s10;s5s11;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s18;s19;s20;s21;s22;s23;s24;/rC:3.2751,6.7867,0;;2.6828,3.5806,0;-.8675,.4975,0;1.8182,4.0831,0;.8675,.4975,0;3.5532,4.073,0;-.8675,1.5027,0;1.8241,5.0883,0;3.5591,5.0781,0;.8675,1.5027,0;3.6263,7.723,0;-1.4725,3.1448,0;.0995,4.7912,0;2.2886,6.6228,0;0,2.0104,0;2.6946,5.5909,0;1.1236,-1.3417,0;3.7985,2.2323,0;-1.4629,-1.1481,0;2.5912,.7997,0;5.2786,4.365,0;-1.8182,4.0831,0;-.886,4.6214,0;3.9103,6.0144,0;1.2132,2.441,0;-.321,-.3833,0;2.3595,3.1991,0;-1.36,.5838,0;1.3262,4.1724,0;1.0376,.0273,0;3.7205,3.6018,0;-1.3597,1.4149,0;1.654,5.5585,0;4.0508,4.9875,0;1.3597,1.4149,0;3.1581,7.8986,0;4.0944,7.5474,0;3.8019,8.1912,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.0146,5.2839,0;.1844,4.2984,0;.9521,-1.8113,0;3.6242,1.7637,0;-1.9551,-1.2359,0;2.9122,.4164,0;5.5974,3.9798,0;-2.311,4.168,0;-1.2058,5.0056,0;

Duplicates ChEBI2411;ChEBI13714_s0;ChEBI15352

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2411.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2411.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2411.sdf

Formula	C₁₄H₂₄O₁₂
MW	384.34
InChIKey	QBQSGZSHVKFNMZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.74
logP	-4.8264
PSA	195.6
MR	77.8566
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-509.04745
PM7_Total_Energy_ev	-5586.95694
PM7_Electronic_Energy_ev	-44768.57485
PM7_Dipole_Debye	4.08252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.031
PM7_LUMO_Energy_ev	0.837
PM7_COSMO_Area_square_ang	349.71
PM7_COSMO_Volue_cubic_ang	425.97
PM7_Electron_Affinity_ev	-0.837
PM7_Ionization_Energy_ev	10.031
PM7_Energy_Gap_ev	10.868
PM7_Global_Hardness_ev	5.434
PM7_Global_Softness_ev	0.1840264998159735
PM7_Chemical_Potential_ev	-4.597
PM7_Electronigativity_ev	4.597
PM7_Back_Donation_Energy_ev	-1.3585
PM7_Electrophilicity_ev	1.9444616304747884
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl] acetate
SMILES	C(=O)(C)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](OC(=O)C)[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/C14H24O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-22H,2-3H2,1H3
InChI_3D	1S/C14H24O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13+,14-/m1/s1
AuxInfo	1/0/N:12,13,14,1,8,9,4,2,3,6,7,5,10,11,23,24,15,20,18,19,21,22,25,16,17,26/rA:50cCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s7;s6;s1;s8;s9;d1;s8s11;s9s10;s2;s3;s4;s6;s7;s13;s14;s1s10;s5s11;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s18;s19;s20;s21;s22;s23;s24;/rC:3.2751,6.7867,0;;2.6828,3.5806,0;-.8675,.4975,0;1.8182,4.0831,0;.8675,.4975,0;3.5532,4.073,0;-.8675,1.5027,0;1.8241,5.0883,0;3.5591,5.0781,0;.8675,1.5027,0;3.6263,7.723,0;-1.4725,3.1448,0;.0995,4.7912,0;2.2886,6.6228,0;0,2.0104,0;2.6946,5.5909,0;1.1236,-1.3417,0;3.7985,2.2323,0;-1.4629,-1.1481,0;2.5912,.7997,0;5.2786,4.365,0;-1.8182,4.0831,0;-.886,4.6214,0;3.9103,6.0144,0;1.2132,2.441,0;-.321,-.3833,0;2.3595,3.1991,0;-1.36,.5838,0;1.3262,4.1724,0;1.0376,.0273,0;3.7205,3.6018,0;-1.3597,1.4149,0;1.654,5.5585,0;4.0508,4.9875,0;1.3597,1.4149,0;3.1581,7.8986,0;4.0944,7.5474,0;3.8019,8.1912,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.0146,5.2839,0;.1844,4.2984,0;.9521,-1.8113,0;3.6242,1.7637,0;-1.9551,-1.2359,0;2.9122,.4164,0;5.5974,3.9798,0;-2.311,4.168,0;-1.2058,5.0056,0;
Duplicates	ChEBI2411;ChEBI13714_s0;ChEBI15352
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2411.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2411.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2411.sdf