CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182272_s0 (97466)

Formula C₁₂H₂₂O₆

MW 262.3

InChIKey OZIPFYKAIOOVEJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 5

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 -0.64

logP -0.8408

PSA 99.38

MR 64.0272

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.31623

PM7_Total_Energy_ev -3542.32748

PM7_Electronic_Energy_ev -23723.13662

PM7_Dipole_Debye 1.79846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.769

PM7_LUMO_Energy_ev 1.078

PM7_COSMO_Area_square_ang 295.5

PM7_COSMO_Volue_cubic_ang 320.86

PM7_Electron_Affinity_ev -1.078

PM7_Ionization_Energy_ev 9.769

PM7_Energy_Gap_ev 10.847

PM7_Global_Hardness_ev 5.4235

PM7_Global_Softness_ev 0.18438277864847424

PM7_Chemical_Potential_ev -4.3455

PM7_Electronigativity_ev 4.3455

PM7_Back_Donation_Energy_ev -1.355875

PM7_Electrophilicity_ev 1.7408841384714668

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

SMILES C(=CCCOC1C(C(C(C(O1)CO)O)O)O)CC

Canonical_SMILES CC/C=C/CCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C12H22O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h3-4,8-16H,2,5-7H2,1H3

InChI_3D 1S/C12H22O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h3-4,8-16H,2,5-7H2,1H3/b4-3+/t8-,9-,10+,11+,12-/m1/s1

AuxInfo 1/0/N:8,9,1,2,10,12,11,6,4,3,5,7,17,15,14,16,18,13/rA:40cCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;s3;s4;s5;;s1s8;s2;s6;s10;s6s7;s3;s4;s5;s11;s7s12;s1;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;/rC:3.2358,5.4258,0;2.2504,5.2561,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.9273,7.3025,0;3.5816,6.3642,0;1.9046,4.3177,0;-1.4725,3.1448,0;1.5589,3.3794,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;3.5557,5.0416,0;1.9305,5.6403,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.3964,7.1297,0;3.4581,7.4754,0;4.1001,7.7717,0;3.1124,6.537,0;4.0507,6.1913,0;2.3738,4.1449,0;1.4355,4.4906,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI182272_s0;ChEBI182449

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182272_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182272_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182272_s0.sdf

Formula	C₁₂H₂₂O₆
MW	262.3
InChIKey	OZIPFYKAIOOVEJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	5
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	-0.64
logP	-0.8408
PSA	99.38
MR	64.0272
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.31623
PM7_Total_Energy_ev	-3542.32748
PM7_Electronic_Energy_ev	-23723.13662
PM7_Dipole_Debye	1.79846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.769
PM7_LUMO_Energy_ev	1.078
PM7_COSMO_Area_square_ang	295.5
PM7_COSMO_Volue_cubic_ang	320.86
PM7_Electron_Affinity_ev	-1.078
PM7_Ionization_Energy_ev	9.769
PM7_Energy_Gap_ev	10.847
PM7_Global_Hardness_ev	5.4235
PM7_Global_Softness_ev	0.18438277864847424
PM7_Chemical_Potential_ev	-4.3455
PM7_Electronigativity_ev	4.3455
PM7_Back_Donation_Energy_ev	-1.355875
PM7_Electrophilicity_ev	1.7408841384714668
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{R})-2-[(~{E})-hex-3-enoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C(=CCCOC1C(C(C(C(O1)CO)O)O)O)CC
Canonical_SMILES	CC/C=C/CCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C12H22O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h3-4,8-16H,2,5-7H2,1H3
InChI_3D	1S/C12H22O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h3-4,8-16H,2,5-7H2,1H3/b4-3+/t8-,9-,10+,11+,12-/m1/s1
AuxInfo	1/0/N:8,9,1,2,10,12,11,6,4,3,5,7,17,15,14,16,18,13/rA:40cCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;s3;s4;s5;;s1s8;s2;s6;s10;s6s7;s3;s4;s5;s11;s7s12;s1;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;/rC:3.2358,5.4258,0;2.2504,5.2561,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.9273,7.3025,0;3.5816,6.3642,0;1.9046,4.3177,0;-1.4725,3.1448,0;1.5589,3.3794,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;3.5557,5.0416,0;1.9305,5.6403,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.3964,7.1297,0;3.4581,7.4754,0;4.1001,7.7717,0;3.1124,6.537,0;4.0507,6.1913,0;2.3738,4.1449,0;1.4355,4.4906,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI182272_s0;ChEBI182449
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182272_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182272_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182272_s0.sdf