CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181482_s0 (97016)

Formula C₁₅H₂₄O₅

MW 284.35

InChIKey LBZXZXIGWNHGTB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 1.0788

PSA 83.83

MR 75.4396

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.56094

PM7_Total_Energy_ev -3643.22417

PM7_Electronic_Energy_ev -27376.69229

PM7_Dipole_Debye 6.59922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.006

PM7_LUMO_Energy_ev -0.828

PM7_COSMO_Area_square_ang 310.26

PM7_COSMO_Volue_cubic_ang 368.1

PM7_Electron_Affinity_ev 0.828

PM7_Ionization_Energy_ev 10.006

PM7_Energy_Gap_ev 9.178

PM7_Global_Hardness_ev 4.589

PM7_Global_Softness_ev 0.21791239921551536

PM7_Chemical_Potential_ev -5.417

PM7_Electronigativity_ev 5.417

PM7_Back_Donation_Energy_ev -1.14725

PM7_Electrophilicity_ev 3.197198627151885

OPENEYE_Name [(1~{S},5~{S},6~{S})-5-hydroxy-3-(hydroxymethyl)-6-isopropyl-2-oxo-cyclohex-3-en-1-yl] 3-methylbutanoate

SMILES C1=C(C(=O)C(C(C1O)C(C)C)OC(=O)CC(C)C)CO

Canonical_SMILES OCC1=C[C@H](O)[C@@H]([C@@H](C1=O)OC(=O)CC(C)C)C(C)C

InChI 1/C15H24O5/c1-8(2)5-12(18)20-15-13(9(3)4)11(17)6-10(7-16)14(15)19/h6,8-9,11,13,15-17H,5,7H2,1-4H3

InChI_3D 1S/C15H24O5/c1-8(2)5-12(18)20-15-13(9(3)4)11(17)6-10(7-16)14(15)19/h6,8-9,11,13,15-17H,5,7H2,1-4H3/t11-,13-,15-/m0/s1

AuxInfo 1/0/N:10,11,8,9,13,1,12,15,14,2,5,4,7,3,6,19,18,17,16,20/E:(1,2)(3,4)/rA:44cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s3;s5s6;;;;;s2;s4;s7s8s9;s10s11s13;d3;d4;s5;s12;s4s6;s1;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s18;s19;/rC:-.8675,.4975,0;;.8675,.4975,0;2.1987,2.6108,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.3627,3.9931,0;-1.7718,4.1135,0;1.9518,4.8332,0;3.2358,5.4258,0;0,-1,0;2.5444,3.5492,0;-1.1275,3.3488,0;2.8901,4.4875,0;1.7328,-.0038,0;2.8385,1.8422,0;-1.852,1.3271,0;0,-2,0;1.2132,2.441,0;-1.3001,.2469,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;1.7789,4.364,0;2.1246,5.3024,0;1.4826,5.0061,0;2.7667,5.5987,0;3.705,5.253,0;3.4087,5.895,0;.5,-1,0;-.5,-1,0;2.0752,3.722,0;3.0136,3.3763,0;-1.5099,3.0266,0;3.3593,4.3146,0;-2.1741,1.7095,0;.433,-2.25,0;

Duplicates ChEBI181482_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181482_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181482_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181482_s0.sdf

Formula	C₁₅H₂₄O₅
MW	284.35
InChIKey	LBZXZXIGWNHGTB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	1.0788
PSA	83.83
MR	75.4396
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.56094
PM7_Total_Energy_ev	-3643.22417
PM7_Electronic_Energy_ev	-27376.69229
PM7_Dipole_Debye	6.59922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.006
PM7_LUMO_Energy_ev	-0.828
PM7_COSMO_Area_square_ang	310.26
PM7_COSMO_Volue_cubic_ang	368.1
PM7_Electron_Affinity_ev	0.828
PM7_Ionization_Energy_ev	10.006
PM7_Energy_Gap_ev	9.178
PM7_Global_Hardness_ev	4.589
PM7_Global_Softness_ev	0.21791239921551536
PM7_Chemical_Potential_ev	-5.417
PM7_Electronigativity_ev	5.417
PM7_Back_Donation_Energy_ev	-1.14725
PM7_Electrophilicity_ev	3.197198627151885
OPENEYE_Name	[(1~{S},5~{S},6~{S})-5-hydroxy-3-(hydroxymethyl)-6-isopropyl-2-oxo-cyclohex-3-en-1-yl] 3-methylbutanoate
SMILES	C1=C(C(=O)C(C(C1O)C(C)C)OC(=O)CC(C)C)CO
Canonical_SMILES	OCC1=C[C@H](O)[C@@H]([C@@H](C1=O)OC(=O)CC(C)C)C(C)C
InChI	1/C15H24O5/c1-8(2)5-12(18)20-15-13(9(3)4)11(17)6-10(7-16)14(15)19/h6,8-9,11,13,15-17H,5,7H2,1-4H3
InChI_3D	1S/C15H24O5/c1-8(2)5-12(18)20-15-13(9(3)4)11(17)6-10(7-16)14(15)19/h6,8-9,11,13,15-17H,5,7H2,1-4H3/t11-,13-,15-/m0/s1
AuxInfo	1/0/N:10,11,8,9,13,1,12,15,14,2,5,4,7,3,6,19,18,17,16,20/E:(1,2)(3,4)/rA:44cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s3;s5s6;;;;;s2;s4;s7s8s9;s10s11s13;d3;d4;s5;s12;s4s6;s1;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s18;s19;/rC:-.8675,.4975,0;;.8675,.4975,0;2.1987,2.6108,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.3627,3.9931,0;-1.7718,4.1135,0;1.9518,4.8332,0;3.2358,5.4258,0;0,-1,0;2.5444,3.5492,0;-1.1275,3.3488,0;2.8901,4.4875,0;1.7328,-.0038,0;2.8385,1.8422,0;-1.852,1.3271,0;0,-2,0;1.2132,2.441,0;-1.3001,.2469,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;1.7789,4.364,0;2.1246,5.3024,0;1.4826,5.0061,0;2.7667,5.5987,0;3.705,5.253,0;3.4087,5.895,0;.5,-1,0;-.5,-1,0;2.0752,3.722,0;3.0136,3.3763,0;-1.5099,3.0266,0;3.3593,4.3146,0;-2.1741,1.7095,0;.433,-2.25,0;
Duplicates	ChEBI181482_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181482_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181482_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181482_s0.sdf