CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180132 (96057)

Formula C₁₀H₁₈O₃

MW 186.25

InChIKey SHHVNLZCXWAKNG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 1.0452

PSA 57.53

MR 52.2336

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.92714

PM7_Total_Energy_ev -2357.54269

PM7_Electronic_Energy_ev -12977.6484

PM7_Dipole_Debye 3.00325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.888

PM7_LUMO_Energy_ev 0.393

PM7_COSMO_Area_square_ang 250.21

PM7_COSMO_Volue_cubic_ang 250.7

PM7_Electron_Affinity_ev -0.393

PM7_Ionization_Energy_ev 9.888

PM7_Energy_Gap_ev 10.281

PM7_Global_Hardness_ev 5.1405

PM7_Global_Softness_ev 0.19453360568038128

PM7_Chemical_Potential_ev -4.7475

PM7_Electronigativity_ev 4.7475

PM7_Back_Donation_Energy_ev -1.285125

PM7_Electrophilicity_ev 2.1922727604318646

OPENEYE_Name (~{E},3~{S})-1,3-dihydroxydec-8-en-5-one

SMILES C(=CCCC(=O)CC(CCO)O)C

Canonical_SMILES OCC[C@@H](CC(=O)CC/C=C/C)O

InChI 1/C10H18O3/c1-2-3-4-5-9(12)8-10(13)6-7-11/h2-3,10-11,13H,4-8H2,1H3

InChI_3D 1S/C10H18O3/c1-2-3-4-5-9(12)8-10(13)6-7-11/h2-3,10-11,13H,4-8H2,1H3/b3-2+/t10-/m0/s1

AuxInfo 1/0/N:4,1,2,5,6,8,9,7,3,10,12,11,13/rA:31cCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3s5;s3;;s8;s7s8;d3;s9;s10;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;/rC:;-.5,-.866,0;1,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;2,-3.4641,0;4,-3.4641,0;5,-3.4641,0;3,-3.4641,0;.5,-4.3301,0;6,-3.4641,0;3,-2.4641,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;2,-2.9641,0;2,-3.9641,0;4,-3.9641,0;4,-2.9641,0;5,-2.9641,0;5,-3.9641,0;3,-3.9641,0;6.25,-3.0311,0;2.567,-2.2141,0;

Duplicates ChEBI180132

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180132.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180132.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180132.sdf

Formula	C₁₀H₁₈O₃
MW	186.25
InChIKey	SHHVNLZCXWAKNG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	1.0452
PSA	57.53
MR	52.2336
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.92714
PM7_Total_Energy_ev	-2357.54269
PM7_Electronic_Energy_ev	-12977.6484
PM7_Dipole_Debye	3.00325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.888
PM7_LUMO_Energy_ev	0.393
PM7_COSMO_Area_square_ang	250.21
PM7_COSMO_Volue_cubic_ang	250.7
PM7_Electron_Affinity_ev	-0.393
PM7_Ionization_Energy_ev	9.888
PM7_Energy_Gap_ev	10.281
PM7_Global_Hardness_ev	5.1405
PM7_Global_Softness_ev	0.19453360568038128
PM7_Chemical_Potential_ev	-4.7475
PM7_Electronigativity_ev	4.7475
PM7_Back_Donation_Energy_ev	-1.285125
PM7_Electrophilicity_ev	2.1922727604318646
OPENEYE_Name	(~{E},3~{S})-1,3-dihydroxydec-8-en-5-one
SMILES	C(=CCCC(=O)CC(CCO)O)C
Canonical_SMILES	OCC[C@@H](CC(=O)CC/C=C/C)O
InChI	1/C10H18O3/c1-2-3-4-5-9(12)8-10(13)6-7-11/h2-3,10-11,13H,4-8H2,1H3
InChI_3D	1S/C10H18O3/c1-2-3-4-5-9(12)8-10(13)6-7-11/h2-3,10-11,13H,4-8H2,1H3/b3-2+/t10-/m0/s1
AuxInfo	1/0/N:4,1,2,5,6,8,9,7,3,10,12,11,13/rA:31cCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3s5;s3;;s8;s7s8;d3;s9;s10;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;/rC:;-.5,-.866,0;1,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;2,-3.4641,0;4,-3.4641,0;5,-3.4641,0;3,-3.4641,0;.5,-4.3301,0;6,-3.4641,0;3,-2.4641,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;2,-2.9641,0;2,-3.9641,0;4,-3.9641,0;4,-2.9641,0;5,-2.9641,0;5,-3.9641,0;3,-3.9641,0;6.25,-3.0311,0;2.567,-2.2141,0;
Duplicates	ChEBI180132
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180132.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180132.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180132.sdf