CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183760_s0 (98544)

Formula C₁₆H₂₈O₇

MW 332.39

InChIKey PBPYEEMQIFDGSQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.01

logP -0.5336

PSA 119.61

MR 83.943

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.77515

PM7_Total_Energy_ev -4409.88437

PM7_Electronic_Energy_ev -32204.8398

PM7_Dipole_Debye 1.31153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.282

PM7_LUMO_Energy_ev 0.362

PM7_COSMO_Area_square_ang 374.04

PM7_COSMO_Volue_cubic_ang 418.77

PM7_Electron_Affinity_ev -0.362

PM7_Ionization_Energy_ev 9.282

PM7_Energy_Gap_ev 9.644

PM7_Global_Hardness_ev 4.822

PM7_Global_Softness_ev 0.20738282870178348

PM7_Chemical_Potential_ev -4.46

PM7_Electronigativity_ev 4.46

PM7_Back_Donation_Energy_ev -1.2055

PM7_Electrophilicity_ev 2.0625881377021984

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{E},4~{S})-4-hydroxy-3,7-dimethyl-octa-2,6-dienoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C(=C(C)C)CC(C(=CCOC1C(C(C(C(O1)CO)O)O)O)C)O

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

InChI 1/C16H28O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,11-21H,5,7-8H2,1-3H3

InChI_3D 1S/C16H28O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,11-21H,5,7-8H2,1-3H3/b10-6+/t11-,12+,13+,14-,15+,16+/m0/s1

AuxInfo 1/0/N:10,11,12,1,13,2,14,15,3,4,16,8,6,5,7,9,21,22,19,18,20,23,17/E:(1,2)/rA:51cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2;;s5;s5;s6;s7;s3;s3;s4;s1;s2;s8;s4s13;s8s9;s5;s6;s7;s15;s16;s9s14;s1;s2;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;s20;s21;s22;/rC:3.9273,7.3025,0;1.9046,4.3177,0;4.9128,7.4723,0;2.8901,4.4875,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.2585,8.4106,0;5.5525,6.7037,0;3.5299,3.7189,0;3.5816,6.3642,0;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;4.1742,5.0801,0;1.2132,2.441,0;3.6074,7.6868,0;1.5848,4.702,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.7893,8.5835,0;5.7276,8.2378,0;5.4313,8.8798,0;5.9368,7.0236,0;5.1682,6.3838,0;5.8724,6.3194,0;3.1456,3.399,0;3.9142,4.0388,0;3.8498,3.3346,0;3.1124,6.537,0;4.0507,6.1913,0;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;4.5585,5.4,0;

Duplicates ChEBI183760_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183760_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183760_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183760_s0.sdf

Formula	C₁₆H₂₈O₇
MW	332.39
InChIKey	PBPYEEMQIFDGSQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.01
logP	-0.5336
PSA	119.61
MR	83.943
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.77515
PM7_Total_Energy_ev	-4409.88437
PM7_Electronic_Energy_ev	-32204.8398
PM7_Dipole_Debye	1.31153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.282
PM7_LUMO_Energy_ev	0.362
PM7_COSMO_Area_square_ang	374.04
PM7_COSMO_Volue_cubic_ang	418.77
PM7_Electron_Affinity_ev	-0.362
PM7_Ionization_Energy_ev	9.282
PM7_Energy_Gap_ev	9.644
PM7_Global_Hardness_ev	4.822
PM7_Global_Softness_ev	0.20738282870178348
PM7_Chemical_Potential_ev	-4.46
PM7_Electronigativity_ev	4.46
PM7_Back_Donation_Energy_ev	-1.2055
PM7_Electrophilicity_ev	2.0625881377021984
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{E},4~{S})-4-hydroxy-3,7-dimethyl-octa-2,6-dienoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C(=C(C)C)CC(C(=CCOC1C(C(C(C(O1)CO)O)O)O)C)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC/C=C(/[C@H](CC=C(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C16H28O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,11-21H,5,7-8H2,1-3H3
InChI_3D	1S/C16H28O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,11-21H,5,7-8H2,1-3H3/b10-6+/t11-,12+,13+,14-,15+,16+/m0/s1
AuxInfo	1/0/N:10,11,12,1,13,2,14,15,3,4,16,8,6,5,7,9,21,22,19,18,20,23,17/E:(1,2)/rA:51cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2;;s5;s5;s6;s7;s3;s3;s4;s1;s2;s8;s4s13;s8s9;s5;s6;s7;s15;s16;s9s14;s1;s2;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;s20;s21;s22;/rC:3.9273,7.3025,0;1.9046,4.3177,0;4.9128,7.4723,0;2.8901,4.4875,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.2585,8.4106,0;5.5525,6.7037,0;3.5299,3.7189,0;3.5816,6.3642,0;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;4.1742,5.0801,0;1.2132,2.441,0;3.6074,7.6868,0;1.5848,4.702,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.7893,8.5835,0;5.7276,8.2378,0;5.4313,8.8798,0;5.9368,7.0236,0;5.1682,6.3838,0;5.8724,6.3194,0;3.1456,3.399,0;3.9142,4.0388,0;3.8498,3.3346,0;3.1124,6.537,0;4.0507,6.1913,0;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;4.5585,5.4,0;
Duplicates	ChEBI183760_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183760_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183760_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183760_s0.sdf