CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182226_s0 (97438)

Formula C₁₈H₂₈O₆

MW 340.42

InChIKey MPXXSICHRNCHHK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 2.0397

PSA 89.9

MR 89.9838

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.33594

PM7_Total_Energy_ev -4361.50356

PM7_Electronic_Energy_ev -36503.67439

PM7_Dipole_Debye 4.21015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.013

PM7_LUMO_Energy_ev -0.72

PM7_COSMO_Area_square_ang 346.72

PM7_COSMO_Volue_cubic_ang 445.06

PM7_Electron_Affinity_ev 0.72

PM7_Ionization_Energy_ev 10.013

PM7_Energy_Gap_ev 9.293

PM7_Global_Hardness_ev 4.6465

PM7_Global_Softness_ev 0.21521575379317767

PM7_Chemical_Potential_ev -5.3665

PM7_Electronigativity_ev 5.3665

PM7_Back_Donation_Energy_ev -1.161625

PM7_Electrophilicity_ev 3.0990339233831916

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

SMILES C1=C(C(=O)C(C(C1OC(=O)C)C(C)C)OC(=O)CC(C)CC)CO

Canonical_SMILES CC[C@H](CC(=O)O[C@H]1[C@@H](C(C)C)[C@@H](OC(=O)C)C=C(C1=O)CO)C

InChI 1/C18H28O6/c1-6-11(4)7-15(21)24-18-16(10(2)3)14(23-12(5)20)8-13(9-19)17(18)22/h8,10-11,14,16,18-19H,6-7,9H2,1-5H3

InChI_3D 1S/C18H28O6/c1-6-11(4)7-15(21)24-18-16(10(2)3)14(23-12(5)20)8-13(9-19)17(18)22/h8,10-11,14,16,18-19H,6-7,9H2,1-5H3/t11-,14+,16+,18+/m1/s1

AuxInfo 1/0/N:10,11,12,13,9,16,15,1,14,17,18,4,2,6,5,8,3,7,22,20,21,19,23,24/E:(2,3)/rA:52cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s1;s3;s6s7;s4;;;;;s2;s5;s10;s8s11s12;s13s15s16;d3;d4;d5;s14;s4s6;s5s7;s1;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s22;/rC:-.8675,.4975,0;;.8675,.4975,0;-2.9305,.2551,0;2.1987,2.6108,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.9149,.0795,0;4.7668,3.7961,0;-.3627,3.9931,0;-1.7718,4.1135,0;1.9518,4.8332,0;0,-1,0;2.5444,3.5492,0;3.8285,4.1418,0;-1.1275,3.3488,0;2.8901,4.4875,0;1.7328,-.0038,0;-2.2862,-.5097,0;2.8385,1.8422,0;0,-2,0;-2.5903,1.1954,0;1.2132,2.441,0;-1.3001,.2469,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-3.8272,-.4128,0;-4.0027,.5717,0;-4.4072,-.0083,0;4.9397,4.2652,0;4.5939,3.3269,0;5.236,3.6232,0;-.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;1.4826,5.0061,0;2.1246,5.3024,0;.5,-1,0;-.5,-1,0;2.0752,3.722,0;3.0136,3.3763,0;3.6556,3.6726,0;4.0013,4.6109,0;-1.5099,3.0266,0;3.063,4.9567,0;.433,-2.25,0;

Duplicates ChEBI182226_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182226_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182226_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182226_s0.sdf

Formula	C₁₈H₂₈O₆
MW	340.42
InChIKey	MPXXSICHRNCHHK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	2.0397
PSA	89.9
MR	89.9838
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.33594
PM7_Total_Energy_ev	-4361.50356
PM7_Electronic_Energy_ev	-36503.67439
PM7_Dipole_Debye	4.21015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.013
PM7_LUMO_Energy_ev	-0.72
PM7_COSMO_Area_square_ang	346.72
PM7_COSMO_Volue_cubic_ang	445.06
PM7_Electron_Affinity_ev	0.72
PM7_Ionization_Energy_ev	10.013
PM7_Energy_Gap_ev	9.293
PM7_Global_Hardness_ev	4.6465
PM7_Global_Softness_ev	0.21521575379317767
PM7_Chemical_Potential_ev	-5.3665
PM7_Electronigativity_ev	5.3665
PM7_Back_Donation_Energy_ev	-1.161625
PM7_Electrophilicity_ev	3.0990339233831916
OPENEYE_Name	[(1~{S},5~{S},6~{S})-5-acetoxy-3-(hydroxymethyl)-6-isopropyl-2-oxo-cyclohex-3-en-1-yl] (3~{R})-3-methylpentanoate
SMILES	C1=C(C(=O)C(C(C1OC(=O)C)C(C)C)OC(=O)CC(C)CC)CO
Canonical_SMILES	CC[C@H](CC(=O)O[C@H]1[C@@H](C(C)C)[C@@H](OC(=O)C)C=C(C1=O)CO)C
InChI	1/C18H28O6/c1-6-11(4)7-15(21)24-18-16(10(2)3)14(23-12(5)20)8-13(9-19)17(18)22/h8,10-11,14,16,18-19H,6-7,9H2,1-5H3
InChI_3D	1S/C18H28O6/c1-6-11(4)7-15(21)24-18-16(10(2)3)14(23-12(5)20)8-13(9-19)17(18)22/h8,10-11,14,16,18-19H,6-7,9H2,1-5H3/t11-,14+,16+,18+/m1/s1
AuxInfo	1/0/N:10,11,12,13,9,16,15,1,14,17,18,4,2,6,5,8,3,7,22,20,21,19,23,24/E:(2,3)/rA:52cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s1;s3;s6s7;s4;;;;;s2;s5;s10;s8s11s12;s13s15s16;d3;d4;d5;s14;s4s6;s5s7;s1;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s22;/rC:-.8675,.4975,0;;.8675,.4975,0;-2.9305,.2551,0;2.1987,2.6108,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.9149,.0795,0;4.7668,3.7961,0;-.3627,3.9931,0;-1.7718,4.1135,0;1.9518,4.8332,0;0,-1,0;2.5444,3.5492,0;3.8285,4.1418,0;-1.1275,3.3488,0;2.8901,4.4875,0;1.7328,-.0038,0;-2.2862,-.5097,0;2.8385,1.8422,0;0,-2,0;-2.5903,1.1954,0;1.2132,2.441,0;-1.3001,.2469,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-3.8272,-.4128,0;-4.0027,.5717,0;-4.4072,-.0083,0;4.9397,4.2652,0;4.5939,3.3269,0;5.236,3.6232,0;-.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;1.4826,5.0061,0;2.1246,5.3024,0;.5,-1,0;-.5,-1,0;2.0752,3.722,0;3.0136,3.3763,0;3.6556,3.6726,0;4.0013,4.6109,0;-1.5099,3.0266,0;3.063,4.9567,0;.433,-2.25,0;
Duplicates	ChEBI182226_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182226_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182226_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182226_s0.sdf