CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31457 (9442)

Formula C₁₀H₂₀O

MW 156.27

InChIKey KSMVZQYAVGTKIV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 11

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 3.88

logP 3.326

PSA 17.07

MR 50.384

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.84686

PM7_Total_Energy_ev -1794.41629

PM7_Electronic_Energy_ev -9886.03361

PM7_Dipole_Debye 2.98361

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.137

PM7_LUMO_Energy_ev 0.615

PM7_COSMO_Area_square_ang 240.29

PM7_COSMO_Volue_cubic_ang 237.33

PM7_Electron_Affinity_ev -0.615

PM7_Ionization_Energy_ev 10.137

PM7_Energy_Gap_ev 10.752

PM7_Global_Hardness_ev 5.376

PM7_Global_Softness_ev 0.18601190476190477

PM7_Chemical_Potential_ev -4.761

PM7_Electronigativity_ev 4.761

PM7_Back_Donation_Energy_ev -1.344

PM7_Electrophilicity_ev 2.108177176339286

OPENEYE_Name decanal

SMILES C(=O)CCCCCCCCC

Canonical_SMILES CCCCCCCCCC=O

InChI 1/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3

InChI_3D 1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3

AuxInfo 1/0/N:2,4,6,8,10,9,7,5,3,1,11/rA:31nCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-4.5,-7.7942,0;-.5,-.866,0;-4,-6.9282,0;-1,-1.7321,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-.25,.433,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.067,-1.116,0;-.933,-.616,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;

Duplicates ChEBI31457

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31457.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31457.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31457.sdf

Formula	C₁₀H₂₀O
MW	156.27
InChIKey	KSMVZQYAVGTKIV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	11
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	3.88
logP	3.326
PSA	17.07
MR	50.384
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.84686
PM7_Total_Energy_ev	-1794.41629
PM7_Electronic_Energy_ev	-9886.03361
PM7_Dipole_Debye	2.98361
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.137
PM7_LUMO_Energy_ev	0.615
PM7_COSMO_Area_square_ang	240.29
PM7_COSMO_Volue_cubic_ang	237.33
PM7_Electron_Affinity_ev	-0.615
PM7_Ionization_Energy_ev	10.137
PM7_Energy_Gap_ev	10.752
PM7_Global_Hardness_ev	5.376
PM7_Global_Softness_ev	0.18601190476190477
PM7_Chemical_Potential_ev	-4.761
PM7_Electronigativity_ev	4.761
PM7_Back_Donation_Energy_ev	-1.344
PM7_Electrophilicity_ev	2.108177176339286
OPENEYE_Name	decanal
SMILES	C(=O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCC=O
InChI	1/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
InChI_3D	1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
AuxInfo	1/0/N:2,4,6,8,10,9,7,5,3,1,11/rA:31nCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-4.5,-7.7942,0;-.5,-.866,0;-4,-6.9282,0;-1,-1.7321,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-.25,.433,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.067,-1.116,0;-.933,-.616,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;
Duplicates	ChEBI31457
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31457.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31457.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31457.sdf