CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182649_s0 (97672)

Formula C₁₆H₂₆O₆

MW 314.38

InChIKey FOWZPEXPOVXJSN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

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 0.45

logP 0.1275

PSA 99.38

MR 82.3072

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.49225

PM7_Total_Energy_ev -4086.61015

PM7_Electronic_Energy_ev -31938.96584

PM7_Dipole_Debye 2.23026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.62

PM7_LUMO_Energy_ev 0.528

PM7_COSMO_Area_square_ang 328.19

PM7_COSMO_Volue_cubic_ang 407.84

PM7_Electron_Affinity_ev -0.528

PM7_Ionization_Energy_ev 9.62

PM7_Energy_Gap_ev 10.148

PM7_Global_Hardness_ev 5.074

PM7_Global_Softness_ev 0.1970831690973591

PM7_Chemical_Potential_ev -4.546

PM7_Electronigativity_ev 4.546

PM7_Back_Donation_Energy_ev -1.2685

PM7_Electrophilicity_ev 2.0364718171068192

OPENEYE_Name (2~{R},3~{S},4~{S},5~{S},6~{R})-2-[(2~{Z},4~{S})-2,5-dimethyl-4-vinyl-hexa-2,5-dienoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C=CC(C=C(C)COC1C(C(C(C(O1)CO)O)O)O)C(=C)C

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

InChI 1/C16H26O6/c1-5-11(9(2)3)6-10(4)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h5-6,11-20H,1-2,7-8H2,3-4H3

InChI_3D 1S/C16H26O6/c1-5-11(9(2)3)6-10(4)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h5-6,11-20H,1-2,7-8H2,3-4H3/b10-6-/t11-,12+,13+,14-,15-,16+/m0/s1

AuxInfo 1/0/N:1,2,12,13,3,4,15,14,5,6,16,10,8,7,9,11,21,19,18,20,22,17/rA:48cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;w4;;s7;s7;s8;s9;s5;s6;s6;s10;s3s4s5;s10s11;s7;s8;s9;s15;s11s14;s1;s1;s2;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s18;s19;s20;s21;/rC:4.344,4.0946,0;4.567,6.5339,0;4.1742,5.0801,0;2.8901,4.4875,0;3.5816,6.3642,0;1.9046,4.3177,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.9418,7.1327,0;1.2649,5.0863,0;1.5589,3.3794,0;-1.4725,3.1448,0;3.2358,5.4258,0;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;4.8131,3.9218,0;3.9597,3.7748,0;4.7399,7.0031,0;4.8869,6.1497,0;4.5585,5.4,0;3.21,4.1032,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.3261,7.4526,0;2.5575,6.8129,0;2.6219,7.517,0;1.6492,5.4062,0;.8806,4.7664,0;.945,5.4706,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.7667,5.5987,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI182649_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182649_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182649_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182649_s0.sdf

Formula	C₁₆H₂₆O₆
MW	314.38
InChIKey	FOWZPEXPOVXJSN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
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	0.45
logP	0.1275
PSA	99.38
MR	82.3072
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.49225
PM7_Total_Energy_ev	-4086.61015
PM7_Electronic_Energy_ev	-31938.96584
PM7_Dipole_Debye	2.23026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.62
PM7_LUMO_Energy_ev	0.528
PM7_COSMO_Area_square_ang	328.19
PM7_COSMO_Volue_cubic_ang	407.84
PM7_Electron_Affinity_ev	-0.528
PM7_Ionization_Energy_ev	9.62
PM7_Energy_Gap_ev	10.148
PM7_Global_Hardness_ev	5.074
PM7_Global_Softness_ev	0.1970831690973591
PM7_Chemical_Potential_ev	-4.546
PM7_Electronigativity_ev	4.546
PM7_Back_Donation_Energy_ev	-1.2685
PM7_Electrophilicity_ev	2.0364718171068192
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{R})-2-[(2~{Z},4~{S})-2,5-dimethyl-4-vinyl-hexa-2,5-dienoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C=CC(C=C(C)COC1C(C(C(C(O1)CO)O)O)O)C(=C)C
Canonical_SMILES	C=C[C@H](C(=C)C)/C=C(CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)/C
InChI	1/C16H26O6/c1-5-11(9(2)3)6-10(4)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h5-6,11-20H,1-2,7-8H2,3-4H3
InChI_3D	1S/C16H26O6/c1-5-11(9(2)3)6-10(4)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h5-6,11-20H,1-2,7-8H2,3-4H3/b10-6-/t11-,12+,13+,14-,15-,16+/m0/s1
AuxInfo	1/0/N:1,2,12,13,3,4,15,14,5,6,16,10,8,7,9,11,21,19,18,20,22,17/rA:48cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;w4;;s7;s7;s8;s9;s5;s6;s6;s10;s3s4s5;s10s11;s7;s8;s9;s15;s11s14;s1;s1;s2;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s18;s19;s20;s21;/rC:4.344,4.0946,0;4.567,6.5339,0;4.1742,5.0801,0;2.8901,4.4875,0;3.5816,6.3642,0;1.9046,4.3177,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.9418,7.1327,0;1.2649,5.0863,0;1.5589,3.3794,0;-1.4725,3.1448,0;3.2358,5.4258,0;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;4.8131,3.9218,0;3.9597,3.7748,0;4.7399,7.0031,0;4.8869,6.1497,0;4.5585,5.4,0;3.21,4.1032,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.3261,7.4526,0;2.5575,6.8129,0;2.6219,7.517,0;1.6492,5.4062,0;.8806,4.7664,0;.945,5.4706,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.7667,5.5987,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI182649_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182649_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182649_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182649_s0.sdf