CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179880 (95798)

Formula C₉H₁₆O₃

MW 172.22

InChIKey SLXGSHUENGHGJZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 7

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 2.71

logP 2.6824

PSA 43.37

MR 47.251

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.15676

PM7_Total_Energy_ev -2208.16513

PM7_Electronic_Energy_ev -11378.12195

PM7_Dipole_Debye 4.25483

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.628

PM7_LUMO_Energy_ev 0.149

PM7_COSMO_Area_square_ang 234.05

PM7_COSMO_Volue_cubic_ang 230.73

PM7_Electron_Affinity_ev -0.149

PM7_Ionization_Energy_ev 10.628

PM7_Energy_Gap_ev 10.777

PM7_Global_Hardness_ev 5.3885

PM7_Global_Softness_ev 0.18558040270947387

PM7_Chemical_Potential_ev -5.2395

PM7_Electronigativity_ev 5.2395

PM7_Back_Donation_Energy_ev -1.347125

PM7_Electrophilicity_ev 2.5473100352602764

OPENEYE_Name formyl octanoate

SMILES C(=O)OC(=O)CCCCCCC

Canonical_SMILES CCCCCCCC(=O)OC=O

InChI 1/C9H16O3/c1-2-3-4-5-6-7-9(11)12-8-10/h8H,2-7H2,1H3

InChI_3D 1S/C9H16O3/c1-2-3-4-5-6-7-9(11)12-8-10/h8H,2-7H2,1H3

AuxInfo 1/0/N:3,5,7,9,8,6,4,1,2,10,11,12/rA:28nCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s6;s7s8;d1;d2;s1s2;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;0,-1.7321,0;-3.5,-7.7942,0;-.5,-2.5981,0;-3,-6.9282,0;-1,-3.4641,0;-2.5,-6.0622,0;-1.5,-4.3301,0;-2,-5.1962,0;1,0,0;1,-1.7321,0;-.5,-.866,0;-.25,.433,0;-3.933,-7.5442,0;-3.067,-8.0442,0;-3.75,-8.2272,0;-.933,-2.3481,0;-.067,-2.8481,0;-2.567,-7.1782,0;-3.433,-6.6782,0;-1.433,-3.2141,0;-.567,-3.7141,0;-2.067,-6.3122,0;-2.933,-5.8122,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-1.567,-5.4462,0;-2.433,-4.9462,0;

Duplicates ChEBI179880

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179880.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179880.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179880.sdf

Formula	C₉H₁₆O₃
MW	172.22
InChIKey	SLXGSHUENGHGJZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	7
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	2.71
logP	2.6824
PSA	43.37
MR	47.251
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.15676
PM7_Total_Energy_ev	-2208.16513
PM7_Electronic_Energy_ev	-11378.12195
PM7_Dipole_Debye	4.25483
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.628
PM7_LUMO_Energy_ev	0.149
PM7_COSMO_Area_square_ang	234.05
PM7_COSMO_Volue_cubic_ang	230.73
PM7_Electron_Affinity_ev	-0.149
PM7_Ionization_Energy_ev	10.628
PM7_Energy_Gap_ev	10.777
PM7_Global_Hardness_ev	5.3885
PM7_Global_Softness_ev	0.18558040270947387
PM7_Chemical_Potential_ev	-5.2395
PM7_Electronigativity_ev	5.2395
PM7_Back_Donation_Energy_ev	-1.347125
PM7_Electrophilicity_ev	2.5473100352602764
OPENEYE_Name	formyl octanoate
SMILES	C(=O)OC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)OC=O
InChI	1/C9H16O3/c1-2-3-4-5-6-7-9(11)12-8-10/h8H,2-7H2,1H3
InChI_3D	1S/C9H16O3/c1-2-3-4-5-6-7-9(11)12-8-10/h8H,2-7H2,1H3
AuxInfo	1/0/N:3,5,7,9,8,6,4,1,2,10,11,12/rA:28nCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s6;s7s8;d1;d2;s1s2;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;0,-1.7321,0;-3.5,-7.7942,0;-.5,-2.5981,0;-3,-6.9282,0;-1,-3.4641,0;-2.5,-6.0622,0;-1.5,-4.3301,0;-2,-5.1962,0;1,0,0;1,-1.7321,0;-.5,-.866,0;-.25,.433,0;-3.933,-7.5442,0;-3.067,-8.0442,0;-3.75,-8.2272,0;-.933,-2.3481,0;-.067,-2.8481,0;-2.567,-7.1782,0;-3.433,-6.6782,0;-1.433,-3.2141,0;-.567,-3.7141,0;-2.067,-6.3122,0;-2.933,-5.8122,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-1.567,-5.4462,0;-2.433,-4.9462,0;
Duplicates	ChEBI179880
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179880.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179880.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179880.sdf