CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50139 (14329)

Formula C₇H₁₄O

MW 114.19

InChIKey NGAZZOYFWWSOGK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.1557

PSA 17.07

MR 35.963

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.8368

PM7_Total_Energy_ev -1344.87894

PM7_Electronic_Energy_ev -6449.67844

PM7_Dipole_Debye 3.0149

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.954

PM7_LUMO_Energy_ev 0.882

PM7_COSMO_Area_square_ang 178.43

PM7_COSMO_Volue_cubic_ang 170.21

PM7_Electron_Affinity_ev -0.882

PM7_Ionization_Energy_ev 9.954

PM7_Energy_Gap_ev 10.836

PM7_Global_Hardness_ev 5.418

PM7_Global_Softness_ev 0.18456995201181248

PM7_Chemical_Potential_ev -4.536

PM7_Electronigativity_ev 4.536

PM7_Back_Donation_Energy_ev -1.3545

PM7_Electrophilicity_ev 1.8987906976744187

OPENEYE_Name heptan-3-one

SMILES C(=O)(CC)CCCC

Canonical_SMILES CCCCC(=O)CC

InChI 1/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3

InChI_3D 1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3

AuxInfo 1/0/N:3,2,6,4,7,5,1,8/rA:22nCCCCCCCOHHHHHHHHHHHHHH/rB:;;s1s2;s1;s3;s5s6;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-1,-1.7321,0;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.933,-.616,0;-.067,-1.116,0;-.067,1.116,0;-.933,.616,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;

Duplicates ChEBI50139

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50139.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50139.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50139.sdf

Formula	C₇H₁₄O
MW	114.19
InChIKey	NGAZZOYFWWSOGK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.1557
PSA	17.07
MR	35.963
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.8368
PM7_Total_Energy_ev	-1344.87894
PM7_Electronic_Energy_ev	-6449.67844
PM7_Dipole_Debye	3.0149
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.954
PM7_LUMO_Energy_ev	0.882
PM7_COSMO_Area_square_ang	178.43
PM7_COSMO_Volue_cubic_ang	170.21
PM7_Electron_Affinity_ev	-0.882
PM7_Ionization_Energy_ev	9.954
PM7_Energy_Gap_ev	10.836
PM7_Global_Hardness_ev	5.418
PM7_Global_Softness_ev	0.18456995201181248
PM7_Chemical_Potential_ev	-4.536
PM7_Electronigativity_ev	4.536
PM7_Back_Donation_Energy_ev	-1.3545
PM7_Electrophilicity_ev	1.8987906976744187
OPENEYE_Name	heptan-3-one
SMILES	C(=O)(CC)CCCC
Canonical_SMILES	CCCCC(=O)CC
InChI	1/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3
InChI_3D	1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3
AuxInfo	1/0/N:3,2,6,4,7,5,1,8/rA:22nCCCCCCCOHHHHHHHHHHHHHH/rB:;;s1s2;s1;s3;s5s6;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-1,-1.7321,0;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.933,-.616,0;-.067,-1.116,0;-.067,1.116,0;-.933,.616,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;
Duplicates	ChEBI50139
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50139.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50139.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50139.sdf