CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27520 (7652)

Formula C₇H₁₄O₇

MW 210.18

InChIKey HAIWUXASLYEWLM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -2.7

logP -3.8589

PSA 130.61

MR 41.7428

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.13488

PM7_Total_Energy_ev -3115.95918

PM7_Electronic_Energy_ev -18293.50183

PM7_Dipole_Debye 2.09943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.268

PM7_LUMO_Energy_ev 0.955

PM7_COSMO_Area_square_ang 207.55

PM7_COSMO_Volue_cubic_ang 229.27

PM7_Electron_Affinity_ev -0.955

PM7_Ionization_Energy_ev 10.268

PM7_Energy_Gap_ev 11.223

PM7_Global_Hardness_ev 5.6115

PM7_Global_Softness_ev 0.17820547090795688

PM7_Chemical_Potential_ev -4.6565

PM7_Electronigativity_ev 4.6565

PM7_Back_Donation_Energy_ev -1.402875

PM7_Electrophilicity_ev 1.9320139223024146

OPENEYE_Name (2~{R},3~{S},4~{R},5~{S},6~{R})-2,6-bis(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol

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

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

InChI 1/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2

InChI_3D 1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5-,6+,7-/m1/s1

AuxInfo 1/0/N:6,7,4,2,1,3,5,13,14,10,9,11,12,8/rA:28cCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s4s5;s1;s2;s3;s5;s6;s7;s1;s2;s3;s4;s6;s6;s7;s7;s9;s10;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;2.5903,1.1954,0;-1.8182,4.0831,0;1.8182,4.0831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;2.9125,1.5778,0;-2.311,4.168,0;1.4983,4.4674,0;

Duplicates ChEBI27520;ChEBI28657;ChEBI168038_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27520.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27520.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27520.sdf

Formula	C₇H₁₄O₇
MW	210.18
InChIKey	HAIWUXASLYEWLM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-2.7
logP	-3.8589
PSA	130.61
MR	41.7428
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.13488
PM7_Total_Energy_ev	-3115.95918
PM7_Electronic_Energy_ev	-18293.50183
PM7_Dipole_Debye	2.09943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.268
PM7_LUMO_Energy_ev	0.955
PM7_COSMO_Area_square_ang	207.55
PM7_COSMO_Volue_cubic_ang	229.27
PM7_Electron_Affinity_ev	-0.955
PM7_Ionization_Energy_ev	10.268
PM7_Energy_Gap_ev	11.223
PM7_Global_Hardness_ev	5.6115
PM7_Global_Softness_ev	0.17820547090795688
PM7_Chemical_Potential_ev	-4.6565
PM7_Electronigativity_ev	4.6565
PM7_Back_Donation_Energy_ev	-1.402875
PM7_Electrophilicity_ev	1.9320139223024146
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{S},6~{R})-2,6-bis(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol
SMILES	C1(C(C(OC(C1O)(CO)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@](O)(CO)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2
InChI_3D	1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5-,6+,7-/m1/s1
AuxInfo	1/0/N:6,7,4,2,1,3,5,13,14,10,9,11,12,8/rA:28cCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s4s5;s1;s2;s3;s5;s6;s7;s1;s2;s3;s4;s6;s6;s7;s7;s9;s10;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;2.5903,1.1954,0;-1.8182,4.0831,0;1.8182,4.0831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;2.9125,1.5778,0;-2.311,4.168,0;1.4983,4.4674,0;
Duplicates	ChEBI27520;ChEBI28657;ChEBI168038_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27520.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27520.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27520.sdf