CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192909 (106404)

Formula C₁₀H₂₀O

MW 156.27

InChIKey WYPQHXVMNVEVEB-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 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 2.8954

PSA 20.23

MR 50.8718

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.80118

PM7_Total_Energy_ev -1794.06229

PM7_Electronic_Energy_ev -9845.335

PM7_Dipole_Debye 1.99815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.709

PM7_LUMO_Energy_ev 1.098

PM7_COSMO_Area_square_ang 242.49

PM7_COSMO_Volue_cubic_ang 236.83

PM7_Electron_Affinity_ev -1.098

PM7_Ionization_Energy_ev 9.709

PM7_Energy_Gap_ev 10.807

PM7_Global_Hardness_ev 5.4035

PM7_Global_Softness_ev 0.18506523549551218

PM7_Chemical_Potential_ev -4.3055

PM7_Electronigativity_ev 4.3055

PM7_Back_Donation_Energy_ev -1.350875

PM7_Electrophilicity_ev 1.7153076940871657

OPENEYE_Name (~{E})-dec-5-en-1-ol

SMILES C(=CCCCCO)CCCC

Canonical_SMILES CCCC/C=C/CCCCO

InChI 1/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h5-6,11H,2-4,7-10H2,1H3

InChI_3D 1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h5-6,11H,2-4,7-10H2,1H3/b6-5+

AuxInfo 1/0/N:3,6,7,4,1,2,5,8,9,10,11/rA:31nCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4s6;s5;s8;s9;s10;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.5,-5.1962,0;

Duplicates ChEBI192909

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192909.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192909.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192909.sdf

Formula	C₁₀H₂₀O
MW	156.27
InChIKey	WYPQHXVMNVEVEB-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	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	2.8954
PSA	20.23
MR	50.8718
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.80118
PM7_Total_Energy_ev	-1794.06229
PM7_Electronic_Energy_ev	-9845.335
PM7_Dipole_Debye	1.99815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.709
PM7_LUMO_Energy_ev	1.098
PM7_COSMO_Area_square_ang	242.49
PM7_COSMO_Volue_cubic_ang	236.83
PM7_Electron_Affinity_ev	-1.098
PM7_Ionization_Energy_ev	9.709
PM7_Energy_Gap_ev	10.807
PM7_Global_Hardness_ev	5.4035
PM7_Global_Softness_ev	0.18506523549551218
PM7_Chemical_Potential_ev	-4.3055
PM7_Electronigativity_ev	4.3055
PM7_Back_Donation_Energy_ev	-1.350875
PM7_Electrophilicity_ev	1.7153076940871657
OPENEYE_Name	(~{E})-dec-5-en-1-ol
SMILES	C(=CCCCCO)CCCC
Canonical_SMILES	CCCC/C=C/CCCCO
InChI	1/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h5-6,11H,2-4,7-10H2,1H3
InChI_3D	1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h5-6,11H,2-4,7-10H2,1H3/b6-5+
AuxInfo	1/0/N:3,6,7,4,1,2,5,8,9,10,11/rA:31nCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4s6;s5;s8;s9;s10;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.5,-5.1962,0;
Duplicates	ChEBI192909
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192909.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192909.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192909.sdf