CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179992 (95908)

Formula C₇H₁₂O₃

MW 144.17

InChIKey CETZCXJWGWICSY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 5

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 1.72

logP 1.9022

PSA 43.37

MR 37.637

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.18052

PM7_Total_Energy_ev -1908.24421

PM7_Electronic_Energy_ev -8872.27394

PM7_Dipole_Debye 4.25371

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.631

PM7_LUMO_Energy_ev 0.15

PM7_COSMO_Area_square_ang 194.01

PM7_COSMO_Volue_cubic_ang 186.69

PM7_Electron_Affinity_ev -0.15

PM7_Ionization_Energy_ev 10.631

PM7_Energy_Gap_ev 10.781

PM7_Global_Hardness_ev 5.3905

PM7_Global_Softness_ev 0.18551154809386886

PM7_Chemical_Potential_ev -5.2405

PM7_Electronigativity_ev 5.2405

PM7_Back_Donation_Energy_ev -1.347625

PM7_Electrophilicity_ev 2.547337004916056

OPENEYE_Name formyl hexanoate

SMILES C(=O)OC(=O)CCCCC

Canonical_SMILES CCCCCC(=O)OC=O

InChI 1/C7H12O3/c1-2-3-4-5-7(9)10-6-8/h6H,2-5H2,1H3

InChI_3D 1S/C7H12O3/c1-2-3-4-5-7(9)10-6-8/h6H,2-5H2,1H3

AuxInfo 1/0/N:3,5,7,6,4,1,2,8,9,10/rA:22nCCCCCCCOOOHHHHHHHHHHHH/rB:;;s2;s3;s4;s5s6;d1;d2;s1s2;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-1.5,-.866,0;-4,-5.1962,0;-2,-1.7321,0;-3.5,-4.3301,0;-2.5,-2.5981,0;-3,-3.4641,0;1,0,0;-2,0,0;-.5,-.866,0;-.25,.433,0;-3.567,-5.4462,0;-4.433,-4.9462,0;-4.25,-5.6292,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-2.567,-3.7141,0;-3.433,-3.2141,0;

Duplicates ChEBI179992

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179992.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179992.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179992.sdf

Formula	C₇H₁₂O₃
MW	144.17
InChIKey	CETZCXJWGWICSY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	5
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	1.72
logP	1.9022
PSA	43.37
MR	37.637
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.18052
PM7_Total_Energy_ev	-1908.24421
PM7_Electronic_Energy_ev	-8872.27394
PM7_Dipole_Debye	4.25371
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.631
PM7_LUMO_Energy_ev	0.15
PM7_COSMO_Area_square_ang	194.01
PM7_COSMO_Volue_cubic_ang	186.69
PM7_Electron_Affinity_ev	-0.15
PM7_Ionization_Energy_ev	10.631
PM7_Energy_Gap_ev	10.781
PM7_Global_Hardness_ev	5.3905
PM7_Global_Softness_ev	0.18551154809386886
PM7_Chemical_Potential_ev	-5.2405
PM7_Electronigativity_ev	5.2405
PM7_Back_Donation_Energy_ev	-1.347625
PM7_Electrophilicity_ev	2.547337004916056
OPENEYE_Name	formyl hexanoate
SMILES	C(=O)OC(=O)CCCCC
Canonical_SMILES	CCCCCC(=O)OC=O
InChI	1/C7H12O3/c1-2-3-4-5-7(9)10-6-8/h6H,2-5H2,1H3
InChI_3D	1S/C7H12O3/c1-2-3-4-5-7(9)10-6-8/h6H,2-5H2,1H3
AuxInfo	1/0/N:3,5,7,6,4,1,2,8,9,10/rA:22nCCCCCCCOOOHHHHHHHHHHHH/rB:;;s2;s3;s4;s5s6;d1;d2;s1s2;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-1.5,-.866,0;-4,-5.1962,0;-2,-1.7321,0;-3.5,-4.3301,0;-2.5,-2.5981,0;-3,-3.4641,0;1,0,0;-2,0,0;-.5,-.866,0;-.25,.433,0;-3.567,-5.4462,0;-4.433,-4.9462,0;-4.25,-5.6292,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-2.567,-3.7141,0;-3.433,-3.2141,0;
Duplicates	ChEBI179992
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179992.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179992.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179992.sdf