CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177721 (93980)

Formula C₁₀H₁₈O₃

MW 186.25

InChIKey JMLYDLZRFNYHHO-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 9

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 2.089

PSA 43.37

MR 51.669

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.2959

PM7_Total_Energy_ev -2357.8715

PM7_Electronic_Energy_ev -12593.01732

PM7_Dipole_Debye 4.67459

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.182

PM7_LUMO_Energy_ev 0.573

PM7_COSMO_Area_square_ang 255

PM7_COSMO_Volue_cubic_ang 253.52

PM7_Electron_Affinity_ev -0.573

PM7_Ionization_Energy_ev 10.182

PM7_Energy_Gap_ev 10.755

PM7_Global_Hardness_ev 5.3775

PM7_Global_Softness_ev 0.18596001859600186

PM7_Chemical_Potential_ev -4.8045

PM7_Electronigativity_ev 4.8045

PM7_Back_Donation_Energy_ev -1.344375

PM7_Electrophilicity_ev 2.1462780334728033

OPENEYE_Name methyl 9-oxononanoate

SMILES C(=O)CCCCCCCC(=O)OC

Canonical_SMILES O=CCCCCCCCC(=O)OC

InChI 1/C10H18O3/c1-13-10(12)8-6-4-2-3-5-7-9-11/h9H,2-8H2,1H3

InChI_3D 1S/C10H18O3/c1-13-10(12)8-6-4-2-3-5-7-9-11/h9H,2-8H2,1H3

AuxInfo 1/0/N:3,10,8,9,6,7,4,5,1,2,11,12,13/rA:31nCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8s9;d1;d2;s2s3;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-4,-6.9282,0;-4,-8.6603,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;1,0,0;-5,-6.9282,0;-3.5,-7.7942,0;-.25,.433,0;-3.567,-8.9103,0;-4.433,-8.4103,0;-4.25,-9.0933,0;-.067,-1.116,0;-.933,-.616,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;

Duplicates ChEBI177721

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177721.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177721.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177721.sdf

Formula	C₁₀H₁₈O₃
MW	186.25
InChIKey	JMLYDLZRFNYHHO-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	9
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	2.089
PSA	43.37
MR	51.669
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.2959
PM7_Total_Energy_ev	-2357.8715
PM7_Electronic_Energy_ev	-12593.01732
PM7_Dipole_Debye	4.67459
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.182
PM7_LUMO_Energy_ev	0.573
PM7_COSMO_Area_square_ang	255
PM7_COSMO_Volue_cubic_ang	253.52
PM7_Electron_Affinity_ev	-0.573
PM7_Ionization_Energy_ev	10.182
PM7_Energy_Gap_ev	10.755
PM7_Global_Hardness_ev	5.3775
PM7_Global_Softness_ev	0.18596001859600186
PM7_Chemical_Potential_ev	-4.8045
PM7_Electronigativity_ev	4.8045
PM7_Back_Donation_Energy_ev	-1.344375
PM7_Electrophilicity_ev	2.1462780334728033
OPENEYE_Name	methyl 9-oxononanoate
SMILES	C(=O)CCCCCCCC(=O)OC
Canonical_SMILES	O=CCCCCCCCC(=O)OC
InChI	1/C10H18O3/c1-13-10(12)8-6-4-2-3-5-7-9-11/h9H,2-8H2,1H3
InChI_3D	1S/C10H18O3/c1-13-10(12)8-6-4-2-3-5-7-9-11/h9H,2-8H2,1H3
AuxInfo	1/0/N:3,10,8,9,6,7,4,5,1,2,11,12,13/rA:31nCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8s9;d1;d2;s2s3;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-4,-6.9282,0;-4,-8.6603,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;1,0,0;-5,-6.9282,0;-3.5,-7.7942,0;-.25,.433,0;-3.567,-8.9103,0;-4.433,-8.4103,0;-4.25,-9.0933,0;-.067,-1.116,0;-.933,-.616,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;
Duplicates	ChEBI177721
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177721.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177721.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177721.sdf