CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15754 (5143)

Formula C₉H₁₈O₈

MW 254.24

InChIKey NHJUPBDCSOGIKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 8

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -3.37

logP -3.8439

PSA 139.84

MR 52.4038

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -346.16637

PM7_Total_Energy_ev -3710.63082

PM7_Electronic_Energy_ev -23190.76514

PM7_Dipole_Debye 5.48035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.506

PM7_LUMO_Energy_ev 0.814

PM7_COSMO_Area_square_ang 267.07

PM7_COSMO_Volue_cubic_ang 286.36

PM7_Electron_Affinity_ev -0.814

PM7_Ionization_Energy_ev 10.506

PM7_Energy_Gap_ev 11.32

PM7_Global_Hardness_ev 5.66

PM7_Global_Softness_ev 0.17667844522968199

PM7_Chemical_Potential_ev -4.846

PM7_Electronigativity_ev 4.846

PM7_Back_Donation_Energy_ev -1.415

PM7_Electrophilicity_ev 2.074533215547703

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

SMILES C1(C(C(OC(C1O)OCC(CO)O)CO)O)O

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

InChI 1/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2

InChI_3D 1S/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2/t4-,5-,6+,7+,8-,9-/m1/s1

AuxInfo 1/0/N:7,6,8,9,4,2,1,3,5,15,14,16,12,11,13,17,10/rA:35cCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s7s8;s4s5;s1;s2;s3;s6;s7;s9;s5s8;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.5961,6.1944,0;2.843,3.972,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.7812,5.4289,0;2.7195,5.0832,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4355,4.4906,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;2.2762,6.5787,0;3.2273,4.2919,0;

Duplicates ChEBI15754;ChEBI91033_s0;ChEBI147510_s0;ChEBI147787_s0;ChEBI148043_s0;ChEBI148606;ChEBI150213_s0;ChEBI166876_s0;ChEBI191711_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15754.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15754.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15754.sdf

Formula	C₉H₁₈O₈
MW	254.24
InChIKey	NHJUPBDCSOGIKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	8
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-3.37
logP	-3.8439
PSA	139.84
MR	52.4038
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-346.16637
PM7_Total_Energy_ev	-3710.63082
PM7_Electronic_Energy_ev	-23190.76514
PM7_Dipole_Debye	5.48035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.506
PM7_LUMO_Energy_ev	0.814
PM7_COSMO_Area_square_ang	267.07
PM7_COSMO_Volue_cubic_ang	286.36
PM7_Electron_Affinity_ev	-0.814
PM7_Ionization_Energy_ev	10.506
PM7_Energy_Gap_ev	11.32
PM7_Global_Hardness_ev	5.66
PM7_Global_Softness_ev	0.17667844522968199
PM7_Chemical_Potential_ev	-4.846
PM7_Electronigativity_ev	4.846
PM7_Back_Donation_Energy_ev	-1.415
PM7_Electrophilicity_ev	2.074533215547703
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R},6~{R})-2-[(2~{R})-2,3-dihydroxypropoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OCC(CO)O)CO)O)O
Canonical_SMILES	OC[C@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2
InChI_3D	1S/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2/t4-,5-,6+,7+,8-,9-/m1/s1
AuxInfo	1/0/N:7,6,8,9,4,2,1,3,5,15,14,16,12,11,13,17,10/rA:35cCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s7s8;s4s5;s1;s2;s3;s6;s7;s9;s5s8;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.5961,6.1944,0;2.843,3.972,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.7812,5.4289,0;2.7195,5.0832,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4355,4.4906,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;2.2762,6.5787,0;3.2273,4.2919,0;
Duplicates	ChEBI15754;ChEBI91033_s0;ChEBI147510_s0;ChEBI147787_s0;ChEBI148043_s0;ChEBI148606;ChEBI150213_s0;ChEBI166876_s0;ChEBI191711_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15754.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15754.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15754.sdf