CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17512 (6429)

Formula C₁₃H₂₄O₁₀

MW 340.33

InChIKey ZUPSABSQBFCIOU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -2.52

logP -3.7155

PSA 158.3

MR 71.6878

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -429.37037

PM7_Total_Energy_ev -4873.37594

PM7_Electronic_Energy_ev -37445.02995

PM7_Dipole_Debye 6.28063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.055

PM7_LUMO_Energy_ev 0.882

PM7_COSMO_Area_square_ang 319.78

PM7_COSMO_Volue_cubic_ang 379.37

PM7_Electron_Affinity_ev -0.882

PM7_Ionization_Energy_ev 10.055

PM7_Energy_Gap_ev 10.937

PM7_Global_Hardness_ev 5.4685

PM7_Global_Softness_ev 0.1828655024229679

PM7_Chemical_Potential_ev -4.5865

PM7_Electronigativity_ev 4.5865

PM7_Back_Donation_Energy_ev -1.367125

PM7_Electrophilicity_ev 1.9233777315534424

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

SMILES C1(C(C(OC(C1O)OC2C(C(C(OC2OC)CO)O)O)C)O)O

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

InChI 1/C13H24O10/c1-4-6(15)8(17)10(19)12(21-4)23-11-9(18)7(16)5(3-14)22-13(11)20-2/h4-19H,3H2,1-2H3

InChI_3D 1S/C13H24O10/c1-4-6(15)8(17)10(19)12(21-4)23-11-9(18)7(16)5(3-14)22-13(11)20-2/h4-19H,3H2,1-2H3/t4-,5+,6+,7-,8+,9-,10-,11+,12-,13+/m0/s1

AuxInfo 1/0/N:11,12,13,7,8,3,4,1,2,5,6,9,10,21,18,19,16,17,20,23,14,15,22/rA:47cCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;;s8;s7s9;s8s10;s1;s2;s3;s4;s5;s13;s6s9;s10s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;/rC:;2.4626,4.8479,0;-.8675,.4975,0;2.1279,5.7903,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;1.1388,5.9697,0;.8675,1.5027,0;.8292,4.2625,0;-2.5903,1.1954,0;-1.1408,3.9171,0;-.369,6.858,0;0,2.0104,0;.4844,5.2067,0;1.1236,-1.3417,0;3.5821,3.5029,0;-1.4629,-1.1481,0;3.8533,6.0824,0;2.5912,.7997,0;-1.2305,7.3657,0;1.2132,2.441,0;-.1558,4.0898,0;-.321,-.3833,0;2.897,5.0954,0;-1.36,.5838,0;2.1308,6.2903,0;1.0376,.0273,0;2.2505,3.8319,0;-1.0404,1.9719,0;1.313,6.4383,0;1.3597,1.4149,0;.8277,3.7625,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-1.2271,4.4096,0;-1.0545,3.4247,0;-1.6333,3.8308,0;-.1151,7.2888,0;-.6228,6.4272,0;.9521,-1.8113,0;4.0749,3.5878,0;-1.9551,-1.2359,0;4.0275,6.551,0;2.9122,.4164,0;-1.2261,7.8656,0;

Duplicates ChEBI17512;ChEBI139564

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17512.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17512.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17512.sdf

Formula	C₁₃H₂₄O₁₀
MW	340.33
InChIKey	ZUPSABSQBFCIOU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-2.52
logP	-3.7155
PSA	158.3
MR	71.6878
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-429.37037
PM7_Total_Energy_ev	-4873.37594
PM7_Electronic_Energy_ev	-37445.02995
PM7_Dipole_Debye	6.28063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.055
PM7_LUMO_Energy_ev	0.882
PM7_COSMO_Area_square_ang	319.78
PM7_COSMO_Volue_cubic_ang	379.37
PM7_Electron_Affinity_ev	-0.882
PM7_Ionization_Energy_ev	10.055
PM7_Energy_Gap_ev	10.937
PM7_Global_Hardness_ev	5.4685
PM7_Global_Softness_ev	0.1828655024229679
PM7_Chemical_Potential_ev	-4.5865
PM7_Electronigativity_ev	4.5865
PM7_Back_Donation_Energy_ev	-1.367125
PM7_Electrophilicity_ev	1.9233777315534424
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[(2~{R},3~{R},4~{S},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2C(C(C(OC2OC)CO)O)O)C)O)O
Canonical_SMILES	CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O
InChI	1/C13H24O10/c1-4-6(15)8(17)10(19)12(21-4)23-11-9(18)7(16)5(3-14)22-13(11)20-2/h4-19H,3H2,1-2H3
InChI_3D	1S/C13H24O10/c1-4-6(15)8(17)10(19)12(21-4)23-11-9(18)7(16)5(3-14)22-13(11)20-2/h4-19H,3H2,1-2H3/t4-,5+,6+,7-,8+,9-,10-,11+,12-,13+/m0/s1
AuxInfo	1/0/N:11,12,13,7,8,3,4,1,2,5,6,9,10,21,18,19,16,17,20,23,14,15,22/rA:47cCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;;s8;s7s9;s8s10;s1;s2;s3;s4;s5;s13;s6s9;s10s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;/rC:;2.4626,4.8479,0;-.8675,.4975,0;2.1279,5.7903,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;1.1388,5.9697,0;.8675,1.5027,0;.8292,4.2625,0;-2.5903,1.1954,0;-1.1408,3.9171,0;-.369,6.858,0;0,2.0104,0;.4844,5.2067,0;1.1236,-1.3417,0;3.5821,3.5029,0;-1.4629,-1.1481,0;3.8533,6.0824,0;2.5912,.7997,0;-1.2305,7.3657,0;1.2132,2.441,0;-.1558,4.0898,0;-.321,-.3833,0;2.897,5.0954,0;-1.36,.5838,0;2.1308,6.2903,0;1.0376,.0273,0;2.2505,3.8319,0;-1.0404,1.9719,0;1.313,6.4383,0;1.3597,1.4149,0;.8277,3.7625,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-1.2271,4.4096,0;-1.0545,3.4247,0;-1.6333,3.8308,0;-.1151,7.2888,0;-.6228,6.4272,0;.9521,-1.8113,0;4.0749,3.5878,0;-1.9551,-1.2359,0;4.0275,6.551,0;2.9122,.4164,0;-1.2261,7.8656,0;
Duplicates	ChEBI17512;ChEBI139564
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17512.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17512.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17512.sdf