CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182049 (97342)

Formula C₁₅H₂₂O₆

MW 298.34

InChIKey WGNDRSIKIXVFLD-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 0.576

PSA 104.06

MR 74.9354

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.43925

PM7_Total_Energy_ev -3912.01431

PM7_Electronic_Energy_ev -29639.09788

PM7_Dipole_Debye 5.74508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.404

PM7_LUMO_Energy_ev -0.434

PM7_COSMO_Area_square_ang 291.24

PM7_COSMO_Volue_cubic_ang 354.83

PM7_Electron_Affinity_ev 0.434

PM7_Ionization_Energy_ev 10.404

PM7_Energy_Gap_ev 9.97

PM7_Global_Hardness_ev 4.985

PM7_Global_Softness_ev 0.20060180541624875

PM7_Chemical_Potential_ev -5.419

PM7_Electronigativity_ev 5.419

PM7_Back_Donation_Energy_ev -1.24625

PM7_Electrophilicity_ev 2.9453922768304914

OPENEYE_Name (~{E})-3-[(3~{a}~{S},4~{S},5~{R},7~{a}~{S})-7~{a}-hydroxy-5-isopropyl-3-oxo-1,3~{a},4,5,6,7-hexahydroisobenzofuran-4-yl]-2-(hydroxymethyl)prop-2-enoic acid

SMILES C1(=O)C2C(C(CCC2(CO1)O)C(C)C)C=C(C(=O)O)CO

Canonical_SMILES OC/C(=C[C@@H]1[C@H](CC[C@@]2([C@H]1C(=O)OC2)O)C(C)C)/C(=O)O

InChI 1/C15H22O6/c1-8(2)10-3-4-15(20)7-21-14(19)12(15)11(10)5-9(6-16)13(17)18/h5,8,10-12,16,20H,3-4,6-7H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H22O6/c1-8(2)10-3-4-15(20)7-21-14(19)12(15)11(10)5-9(6-16)13(17)18/h5,8,10-12,16,20H,3-4,6-7H2,1-2H3,(H,17,18)/b9-5+/t10-,11-,12-,15-/m1/s1

AuxInfo 1/1/N:12,13,5,6,2,14,7,15,3,10,9,8,4,1,11,21,17,19,16,20,18/E:(1,2)(17,18)/F:12,13,5,6,2,14,7,15,3,10,9,8,4,1,11,21,19,17,16,20,18/E:(1,2)/rA:43cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s3;;s5;;s1;s2s8;s5s9;s6s7s8;;;s3;s10s12s13;d1;d4;s1s7;s4;s11;s14;s2;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s19;s20;s21;/rC:2.6938,-1.3184,0;1.9906,-2.8462,0;1.647,-3.7853,0;2.2885,-4.5524,0;;.868,.5079,0;2.6938,.311,0;1.736,-1.0071,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;.6001,-2.2864,0;-1.2806,-1.6059,0;.6619,-3.9573,0;-.3403,-1.9461,0;3.0028,-2.2695,0;1.9449,-5.4915,0;3.2858,-.5036,0;3.2736,-4.3804,0;2.545,-.5879,0;-.3232,-4.1293,0;2.4832,-2.7602,0;-.4922,-.0878,0;-.1728,.4692,0;.5459,.8903,0;1.1901,.8903,0;2.4905,.7678,0;3.1268,.561,0;1.3035,-.7562,0;.5468,-1.8869,0;-.4925,-.9194,0;.7702,-1.8162,0;1.0702,-2.4565,0;.4299,-2.7566,0;-1.4507,-2.076,0;-1.1105,-1.1357,0;-1.7508,-1.4357,0;.7479,-4.4498,0;.5759,-3.4647,0;-.5104,-2.4163,0;3.5944,-4.764,0;2.4926,-1.0851,0;-.495,-4.5988,0;

Duplicates ChEBI182049;ChEBI182929_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182049.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182049.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182049.sdf

Formula	C₁₅H₂₂O₆
MW	298.34
InChIKey	WGNDRSIKIXVFLD-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	0.576
PSA	104.06
MR	74.9354
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.43925
PM7_Total_Energy_ev	-3912.01431
PM7_Electronic_Energy_ev	-29639.09788
PM7_Dipole_Debye	5.74508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.404
PM7_LUMO_Energy_ev	-0.434
PM7_COSMO_Area_square_ang	291.24
PM7_COSMO_Volue_cubic_ang	354.83
PM7_Electron_Affinity_ev	0.434
PM7_Ionization_Energy_ev	10.404
PM7_Energy_Gap_ev	9.97
PM7_Global_Hardness_ev	4.985
PM7_Global_Softness_ev	0.20060180541624875
PM7_Chemical_Potential_ev	-5.419
PM7_Electronigativity_ev	5.419
PM7_Back_Donation_Energy_ev	-1.24625
PM7_Electrophilicity_ev	2.9453922768304914
OPENEYE_Name	(~{E})-3-[(3~{a}~{S},4~{S},5~{R},7~{a}~{S})-7~{a}-hydroxy-5-isopropyl-3-oxo-1,3~{a},4,5,6,7-hexahydroisobenzofuran-4-yl]-2-(hydroxymethyl)prop-2-enoic acid
SMILES	C1(=O)C2C(C(CCC2(CO1)O)C(C)C)C=C(C(=O)O)CO
Canonical_SMILES	OC/C(=C[C@@H]1[C@H](CC[C@@]2([C@H]1C(=O)OC2)O)C(C)C)/C(=O)O
InChI	1/C15H22O6/c1-8(2)10-3-4-15(20)7-21-14(19)12(15)11(10)5-9(6-16)13(17)18/h5,8,10-12,16,20H,3-4,6-7H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H22O6/c1-8(2)10-3-4-15(20)7-21-14(19)12(15)11(10)5-9(6-16)13(17)18/h5,8,10-12,16,20H,3-4,6-7H2,1-2H3,(H,17,18)/b9-5+/t10-,11-,12-,15-/m1/s1
AuxInfo	1/1/N:12,13,5,6,2,14,7,15,3,10,9,8,4,1,11,21,17,19,16,20,18/E:(1,2)(17,18)/F:12,13,5,6,2,14,7,15,3,10,9,8,4,1,11,21,19,17,16,20,18/E:(1,2)/rA:43cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s3;;s5;;s1;s2s8;s5s9;s6s7s8;;;s3;s10s12s13;d1;d4;s1s7;s4;s11;s14;s2;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s19;s20;s21;/rC:2.6938,-1.3184,0;1.9906,-2.8462,0;1.647,-3.7853,0;2.2885,-4.5524,0;;.868,.5079,0;2.6938,.311,0;1.736,-1.0071,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;.6001,-2.2864,0;-1.2806,-1.6059,0;.6619,-3.9573,0;-.3403,-1.9461,0;3.0028,-2.2695,0;1.9449,-5.4915,0;3.2858,-.5036,0;3.2736,-4.3804,0;2.545,-.5879,0;-.3232,-4.1293,0;2.4832,-2.7602,0;-.4922,-.0878,0;-.1728,.4692,0;.5459,.8903,0;1.1901,.8903,0;2.4905,.7678,0;3.1268,.561,0;1.3035,-.7562,0;.5468,-1.8869,0;-.4925,-.9194,0;.7702,-1.8162,0;1.0702,-2.4565,0;.4299,-2.7566,0;-1.4507,-2.076,0;-1.1105,-1.1357,0;-1.7508,-1.4357,0;.7479,-4.4498,0;.5759,-3.4647,0;-.5104,-2.4163,0;3.5944,-4.764,0;2.4926,-1.0851,0;-.495,-4.5988,0;
Duplicates	ChEBI182049;ChEBI182929_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182049.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182049.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182049.sdf