CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44042 (13316)

Formula C₇H₁₄O₅

MW 178.18

InChIKey OEKPKBBXXDGXNB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.12

logP -1.5397

PSA 79.15

MR 39.3044

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.51955

PM7_Total_Energy_ev -2525.31365

PM7_Electronic_Energy_ev -14101.34461

PM7_Dipole_Debye 1.8591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.081

PM7_LUMO_Energy_ev 1.473

PM7_COSMO_Area_square_ang 192.77

PM7_COSMO_Volue_cubic_ang 207.26

PM7_Electron_Affinity_ev -1.473

PM7_Ionization_Energy_ev 10.081

PM7_Energy_Gap_ev 11.554

PM7_Global_Hardness_ev 5.777

PM7_Global_Softness_ev 0.17310022503029254

PM7_Chemical_Potential_ev -4.304

PM7_Electronigativity_ev 4.304

PM7_Back_Donation_Energy_ev -1.44425

PM7_Electrophilicity_ev 1.6032902890773757

OPENEYE_Name (2~{R},3~{R},4~{R},5~{S},6~{S})-4-methoxy-6-methyl-tetrahydropyran-2,3,5-triol

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

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

InChI 1/C7H14O5/c1-3-4(8)6(11-2)5(9)7(10)12-3/h3-10H,1-2H3

InChI_3D 1S/C7H14O5/c1-3-4(8)6(11-2)5(9)7(10)12-3/h3-10H,1-2H3/t3-,4-,5+,6+,7+/m0/s1

AuxInfo 1/0/N:6,7,4,2,3,1,5,9,10,11,12,8/rA:26cCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s4s5;s2;s3;s5;s1s7;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.2841,-1.5333,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;.642,-.7667,0;-.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;-1.6454,3.614,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;

Duplicates ChEBI44042;ChEBI80423_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44042.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44042.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44042.sdf

Formula	C₇H₁₄O₅
MW	178.18
InChIKey	OEKPKBBXXDGXNB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.12
logP	-1.5397
PSA	79.15
MR	39.3044
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.51955
PM7_Total_Energy_ev	-2525.31365
PM7_Electronic_Energy_ev	-14101.34461
PM7_Dipole_Debye	1.8591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.081
PM7_LUMO_Energy_ev	1.473
PM7_COSMO_Area_square_ang	192.77
PM7_COSMO_Volue_cubic_ang	207.26
PM7_Electron_Affinity_ev	-1.473
PM7_Ionization_Energy_ev	10.081
PM7_Energy_Gap_ev	11.554
PM7_Global_Hardness_ev	5.777
PM7_Global_Softness_ev	0.17310022503029254
PM7_Chemical_Potential_ev	-4.304
PM7_Electronigativity_ev	4.304
PM7_Back_Donation_Energy_ev	-1.44425
PM7_Electrophilicity_ev	1.6032902890773757
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{S},6~{S})-4-methoxy-6-methyl-tetrahydropyran-2,3,5-triol
SMILES	C1(C(C(OC(C1O)O)C)O)OC
Canonical_SMILES	CO[C@@H]1[C@@H](O)[C@H](C)O[C@H]([C@@H]1O)O
InChI	1/C7H14O5/c1-3-4(8)6(11-2)5(9)7(10)12-3/h3-10H,1-2H3
InChI_3D	1S/C7H14O5/c1-3-4(8)6(11-2)5(9)7(10)12-3/h3-10H,1-2H3/t3-,4-,5+,6+,7+/m0/s1
AuxInfo	1/0/N:6,7,4,2,3,1,5,9,10,11,12,8/rA:26cCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s4s5;s2;s3;s5;s1s7;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.2841,-1.5333,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;.642,-.7667,0;-.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;-1.6454,3.614,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;
Duplicates	ChEBI44042;ChEBI80423_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44042.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44042.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44042.sdf