CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181334_s0 (96926)

Formula C₁₂H₂₀O₄

MW 228.29

InChIKey HNNQILZBIHECCU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 1.1618

PSA 66.76

MR 60.8186

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.486

PM7_Total_Energy_ev -2925.66174

PM7_Electronic_Energy_ev -18277.82137

PM7_Dipole_Debye 6.24025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.134

PM7_LUMO_Energy_ev -0.242

PM7_COSMO_Area_square_ang 273.85

PM7_COSMO_Volue_cubic_ang 296.95

PM7_Electron_Affinity_ev 0.242

PM7_Ionization_Energy_ev 10.134

PM7_Energy_Gap_ev 9.892

PM7_Global_Hardness_ev 4.946

PM7_Global_Softness_ev 0.2021835826930853

PM7_Chemical_Potential_ev -5.188

PM7_Electronigativity_ev 5.188

PM7_Back_Donation_Energy_ev -1.2365

PM7_Electrophilicity_ev 2.7209203396684187

OPENEYE_Name 3-[(5~{S},6~{S})-5,6-dihydroxyheptyl]-4-methyl-2~{H}-furan-5-one

SMILES C1(=C(COC1=O)CCCCC(C(C)O)O)C

Canonical_SMILES C[C@@H]([C@H](CCCCC1=C(C)C(=O)OC1)O)O

InChI 1/C12H20O4/c1-8-10(7-16-12(8)15)5-3-4-6-11(14)9(2)13/h9,11,13-14H,3-7H2,1-2H3

InChI_3D 1S/C12H20O4/c1-8-10(7-16-12(8)15)5-3-4-6-11(14)9(2)13/h9,11,13-14H,3-7H2,1-2H3/t9-,11-/m0/s1

AuxInfo 1/0/N:5,6,8,9,7,10,4,1,11,2,12,3,15,16,13,14/rA:36cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s1;;s2;s7;s8;s9;s6;s10s11;d3;s3s4;s11;s12;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;5.1092,-5.6681,0;1.5883,-.8097,0;2.1751,-1.6195,0;2.7619,-2.4292,0;3.3487,-3.2389,0;4.5224,-4.8584,0;3.9355,-4.0486,0;-1.2577,1.2604,0;.5008,1.5426,0;5.3321,-4.2715,0;3.1258,-4.6354,0;1.5638,1.3845,0;1.7697,.7476,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;4.7043,-5.9615,0;5.514,-5.3747,0;5.4026,-6.0729,0;1.1834,-1.1031,0;1.9932,-.5163,0;1.7703,-1.9129,0;2.58,-1.326,0;2.3571,-2.7226,0;3.1668,-2.1358,0;2.9439,-3.5323,0;3.7536,-2.9455,0;4.1175,-5.1518,0;4.3404,-3.7552,0;5.7886,-4.4755,0;2.6693,-4.4315,0;

Duplicates ChEBI181334_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181334_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181334_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181334_s0.sdf

Formula	C₁₂H₂₀O₄
MW	228.29
InChIKey	HNNQILZBIHECCU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	1.1618
PSA	66.76
MR	60.8186
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.486
PM7_Total_Energy_ev	-2925.66174
PM7_Electronic_Energy_ev	-18277.82137
PM7_Dipole_Debye	6.24025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.134
PM7_LUMO_Energy_ev	-0.242
PM7_COSMO_Area_square_ang	273.85
PM7_COSMO_Volue_cubic_ang	296.95
PM7_Electron_Affinity_ev	0.242
PM7_Ionization_Energy_ev	10.134
PM7_Energy_Gap_ev	9.892
PM7_Global_Hardness_ev	4.946
PM7_Global_Softness_ev	0.2021835826930853
PM7_Chemical_Potential_ev	-5.188
PM7_Electronigativity_ev	5.188
PM7_Back_Donation_Energy_ev	-1.2365
PM7_Electrophilicity_ev	2.7209203396684187
OPENEYE_Name	3-[(5~{S},6~{S})-5,6-dihydroxyheptyl]-4-methyl-2~{H}-furan-5-one
SMILES	C1(=C(COC1=O)CCCCC(C(C)O)O)C
Canonical_SMILES	C[C@@H]([C@H](CCCCC1=C(C)C(=O)OC1)O)O
InChI	1/C12H20O4/c1-8-10(7-16-12(8)15)5-3-4-6-11(14)9(2)13/h9,11,13-14H,3-7H2,1-2H3
InChI_3D	1S/C12H20O4/c1-8-10(7-16-12(8)15)5-3-4-6-11(14)9(2)13/h9,11,13-14H,3-7H2,1-2H3/t9-,11-/m0/s1
AuxInfo	1/0/N:5,6,8,9,7,10,4,1,11,2,12,3,15,16,13,14/rA:36cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s1;;s2;s7;s8;s9;s6;s10s11;d3;s3s4;s11;s12;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;5.1092,-5.6681,0;1.5883,-.8097,0;2.1751,-1.6195,0;2.7619,-2.4292,0;3.3487,-3.2389,0;4.5224,-4.8584,0;3.9355,-4.0486,0;-1.2577,1.2604,0;.5008,1.5426,0;5.3321,-4.2715,0;3.1258,-4.6354,0;1.5638,1.3845,0;1.7697,.7476,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;4.7043,-5.9615,0;5.514,-5.3747,0;5.4026,-6.0729,0;1.1834,-1.1031,0;1.9932,-.5163,0;1.7703,-1.9129,0;2.58,-1.326,0;2.3571,-2.7226,0;3.1668,-2.1358,0;2.9439,-3.5323,0;3.7536,-2.9455,0;4.1175,-5.1518,0;4.3404,-3.7552,0;5.7886,-4.4755,0;2.6693,-4.4315,0;
Duplicates	ChEBI181334_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181334_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181334_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181334_s0.sdf