CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34787 (11247)

Formula C₇H₁₄O

MW 114.19

InChIKey FXHGMKSSBGDXIY-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 5

Unbranched_Chain 8

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 2.4

logP 2.1557

PSA 17.07

MR 35.963

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.85289

PM7_Total_Energy_ev -1344.53357

PM7_Electronic_Energy_ev -6319.81003

PM7_Dipole_Debye 2.9507

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.135

PM7_LUMO_Energy_ev 0.617

PM7_COSMO_Area_square_ang 179.97

PM7_COSMO_Volue_cubic_ang 171.47

PM7_Electron_Affinity_ev -0.617

PM7_Ionization_Energy_ev 10.135

PM7_Energy_Gap_ev 10.752

PM7_Global_Hardness_ev 5.376

PM7_Global_Softness_ev 0.18601190476190477

PM7_Chemical_Potential_ev -4.759

PM7_Electronigativity_ev 4.759

PM7_Back_Donation_Energy_ev -1.344

PM7_Electrophilicity_ev 2.1064063430059523

OPENEYE_Name heptanal

SMILES C(=O)CCCCCC

Canonical_SMILES CCCCCCC=O

InChI 1/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3

InChI_3D 1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3

AuxInfo 1/0/N:2,4,6,7,5,3,1,8/rA:22nCCCCCCCOHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-3,-5.1962,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-.25,.433,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;

Duplicates ChEBI34787

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34787.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34787.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34787.sdf

Formula	C₇H₁₄O
MW	114.19
InChIKey	FXHGMKSSBGDXIY-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	5
Unbranched_Chain	8
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	2.4
logP	2.1557
PSA	17.07
MR	35.963
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.85289
PM7_Total_Energy_ev	-1344.53357
PM7_Electronic_Energy_ev	-6319.81003
PM7_Dipole_Debye	2.9507
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.135
PM7_LUMO_Energy_ev	0.617
PM7_COSMO_Area_square_ang	179.97
PM7_COSMO_Volue_cubic_ang	171.47
PM7_Electron_Affinity_ev	-0.617
PM7_Ionization_Energy_ev	10.135
PM7_Energy_Gap_ev	10.752
PM7_Global_Hardness_ev	5.376
PM7_Global_Softness_ev	0.18601190476190477
PM7_Chemical_Potential_ev	-4.759
PM7_Electronigativity_ev	4.759
PM7_Back_Donation_Energy_ev	-1.344
PM7_Electrophilicity_ev	2.1064063430059523
OPENEYE_Name	heptanal
SMILES	C(=O)CCCCCC
Canonical_SMILES	CCCCCCC=O
InChI	1/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
InChI_3D	1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
AuxInfo	1/0/N:2,4,6,7,5,3,1,8/rA:22nCCCCCCCOHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-3,-5.1962,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-.25,.433,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;
Duplicates	ChEBI34787
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34787.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34787.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34787.sdf