CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181832 (97232)

Formula C₁₂H₂₀O₈

MW 292.29

InChIKey BFCZPWYLRHFBNO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.28

logP -2.2455

PSA 125.68

MR 63.4122

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.42384

PM7_Total_Energy_ev -4106.00719

PM7_Electronic_Energy_ev -28956.33202

PM7_Dipole_Debye 1.96593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.877

PM7_LUMO_Energy_ev 0.856

PM7_COSMO_Area_square_ang 285.5

PM7_COSMO_Volue_cubic_ang 338.85

PM7_Electron_Affinity_ev -0.856

PM7_Ionization_Energy_ev 9.877

PM7_Energy_Gap_ev 10.733

PM7_Global_Hardness_ev 5.3665

PM7_Global_Softness_ev 0.18634119072020872

PM7_Chemical_Potential_ev -4.5105

PM7_Electronigativity_ev 4.5105

PM7_Back_Donation_Energy_ev -1.341625

PM7_Electrophilicity_ev 1.8955194493617815

OPENEYE_Name (3~{R})-4,4-dimethyl-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-one

SMILES C1(=O)C(C(CO1)(C)C)OC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2C(=O)OCC2(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C12H20O8/c1-12(2)4-18-10(17)9(12)20-11-8(16)7(15)6(14)5(3-13)19-11/h5-9,11,13-16H,3-4H2,1-2H3

InChI_3D 1S/C12H20O8/c1-12(2)4-18-10(17)9(12)20-11-8(16)7(15)6(14)5(3-13)19-11/h5-9,11,13-16H,3-4H2,1-2H3/t5-,6-,7+,8-,9+,11+/m1/s1

AuxInfo 1/0/N:10,11,12,2,7,5,4,6,3,1,8,9,19,17,16,18,13,14,15,20/E:(1,2)/rA:40cCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s2s3;s9;s9;s7;d1;s1s2;s7s8;s4;s5;s6;s12;s3s8;s2;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s16;s17;s18;s19;/rC:1.963,5.0725,0;3.4167,4.358,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.717,3.6414,0;4.091,2.5575,0;2.1838,2.7954,0;-1.4725,3.1448,0;1.2455,5.7691,0;2.9481,5.2466,0;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;3.8324,4.6359,0;3.7362,3.9734,0;1.3337,4.2064,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.4006,2.9501,0;3.7813,2.165,0;4.4835,2.2479,0;2.6068,2.5288,0;1.7608,3.062,0;1.9172,2.3724,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI181832

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181832.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181832.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181832.sdf

Formula	C₁₂H₂₀O₈
MW	292.29
InChIKey	BFCZPWYLRHFBNO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.28
logP	-2.2455
PSA	125.68
MR	63.4122
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.42384
PM7_Total_Energy_ev	-4106.00719
PM7_Electronic_Energy_ev	-28956.33202
PM7_Dipole_Debye	1.96593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.877
PM7_LUMO_Energy_ev	0.856
PM7_COSMO_Area_square_ang	285.5
PM7_COSMO_Volue_cubic_ang	338.85
PM7_Electron_Affinity_ev	-0.856
PM7_Ionization_Energy_ev	9.877
PM7_Energy_Gap_ev	10.733
PM7_Global_Hardness_ev	5.3665
PM7_Global_Softness_ev	0.18634119072020872
PM7_Chemical_Potential_ev	-4.5105
PM7_Electronigativity_ev	4.5105
PM7_Back_Donation_Energy_ev	-1.341625
PM7_Electrophilicity_ev	1.8955194493617815
OPENEYE_Name	(3~{R})-4,4-dimethyl-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-one
SMILES	C1(=O)C(C(CO1)(C)C)OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2C(=O)OCC2(C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C12H20O8/c1-12(2)4-18-10(17)9(12)20-11-8(16)7(15)6(14)5(3-13)19-11/h5-9,11,13-16H,3-4H2,1-2H3
InChI_3D	1S/C12H20O8/c1-12(2)4-18-10(17)9(12)20-11-8(16)7(15)6(14)5(3-13)19-11/h5-9,11,13-16H,3-4H2,1-2H3/t5-,6-,7+,8-,9+,11+/m1/s1
AuxInfo	1/0/N:10,11,12,2,7,5,4,6,3,1,8,9,19,17,16,18,13,14,15,20/E:(1,2)/rA:40cCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s2s3;s9;s9;s7;d1;s1s2;s7s8;s4;s5;s6;s12;s3s8;s2;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s16;s17;s18;s19;/rC:1.963,5.0725,0;3.4167,4.358,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.717,3.6414,0;4.091,2.5575,0;2.1838,2.7954,0;-1.4725,3.1448,0;1.2455,5.7691,0;2.9481,5.2466,0;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;3.8324,4.6359,0;3.7362,3.9734,0;1.3337,4.2064,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.4006,2.9501,0;3.7813,2.165,0;4.4835,2.2479,0;2.6068,2.5288,0;1.7608,3.062,0;1.9172,2.3724,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI181832
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181832.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181832.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181832.sdf