CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191956 (105664)

Formula C₇H₁₄O₆

MW 194.18

InChIKey JPHVNZOOBXUCDJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.32

logP -2.5657

PSA 99.38

MR 40.5042

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.77372

PM7_Total_Energy_ev -2820.00544

PM7_Electronic_Energy_ev -16103.22776

PM7_Dipole_Debye 2.44961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.996

PM7_LUMO_Energy_ev 1.455

PM7_COSMO_Area_square_ang 204.32

PM7_COSMO_Volue_cubic_ang 221.1

PM7_Electron_Affinity_ev -1.455

PM7_Ionization_Energy_ev 9.996

PM7_Energy_Gap_ev 11.451

PM7_Global_Hardness_ev 5.7255

PM7_Global_Softness_ev 0.17465723517596715

PM7_Chemical_Potential_ev -4.2705

PM7_Electronigativity_ev 4.2705

PM7_Back_Donation_Energy_ev -1.431375

PM7_Electrophilicity_ev 1.592626866649201

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R})-2,5-bis(hydroxymethyl)-2-methoxy-tetrahydrofuran-3,4-diol

SMILES C1(C(C(OC1CO)(CO)OC)O)O

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

InChI 1/C7H14O6/c1-12-7(3-9)6(11)5(10)4(2-8)13-7/h4-6,8-11H,2-3H2,1H3

InChI_3D 1S/C7H14O6/c1-12-7(3-9)6(11)5(10)4(2-8)13-7/h4-6,8-11H,2-3H2,1H3/t4-,5-,6+,7+/m1/s1

AuxInfo 1/0/N:5,6,7,3,1,2,4,11,12,9,10,13,8/rA:27cCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;;s3;s4;s3s4;s1;s2;s6;s7;s4s5;s1;s2;s3;s5;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.8236,-.1711,0;-1.1837,2.4661,0;1.8142,1.8173,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;-1.6849,3.3314,0;2.3151,2.6828,0;2.9108,.2372,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;3.6194,-.6275,0;4.0278,.2853,0;4.28,-.3753,0;-1.6163,2.2155,0;-.751,2.7167,0;1.3815,2.0678,0;2.247,1.5668,0;-.2234,-2.0341,0;2.1331,-.6853,0;-2.1849,3.3307,0;2.0656,3.1161,0;

Duplicates ChEBI191956

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191956.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191956.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191956.sdf

Formula	C₇H₁₄O₆
MW	194.18
InChIKey	JPHVNZOOBXUCDJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.32
logP	-2.5657
PSA	99.38
MR	40.5042
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.77372
PM7_Total_Energy_ev	-2820.00544
PM7_Electronic_Energy_ev	-16103.22776
PM7_Dipole_Debye	2.44961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.996
PM7_LUMO_Energy_ev	1.455
PM7_COSMO_Area_square_ang	204.32
PM7_COSMO_Volue_cubic_ang	221.1
PM7_Electron_Affinity_ev	-1.455
PM7_Ionization_Energy_ev	9.996
PM7_Energy_Gap_ev	11.451
PM7_Global_Hardness_ev	5.7255
PM7_Global_Softness_ev	0.17465723517596715
PM7_Chemical_Potential_ev	-4.2705
PM7_Electronigativity_ev	4.2705
PM7_Back_Donation_Energy_ev	-1.431375
PM7_Electrophilicity_ev	1.592626866649201
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R})-2,5-bis(hydroxymethyl)-2-methoxy-tetrahydrofuran-3,4-diol
SMILES	C1(C(C(OC1CO)(CO)OC)O)O
Canonical_SMILES	OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(OC)CO
InChI	1/C7H14O6/c1-12-7(3-9)6(11)5(10)4(2-8)13-7/h4-6,8-11H,2-3H2,1H3
InChI_3D	1S/C7H14O6/c1-12-7(3-9)6(11)5(10)4(2-8)13-7/h4-6,8-11H,2-3H2,1H3/t4-,5-,6+,7+/m1/s1
AuxInfo	1/0/N:5,6,7,3,1,2,4,11,12,9,10,13,8/rA:27cCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;;s3;s4;s3s4;s1;s2;s6;s7;s4s5;s1;s2;s3;s5;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.8236,-.1711,0;-1.1837,2.4661,0;1.8142,1.8173,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;-1.6849,3.3314,0;2.3151,2.6828,0;2.9108,.2372,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;3.6194,-.6275,0;4.0278,.2853,0;4.28,-.3753,0;-1.6163,2.2155,0;-.751,2.7167,0;1.3815,2.0678,0;2.247,1.5668,0;-.2234,-2.0341,0;2.1331,-.6853,0;-2.1849,3.3307,0;2.0656,3.1161,0;
Duplicates	ChEBI191956
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191956.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191956.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191956.sdf