CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179047_s0 (95103)

Formula C₁₀H₂₂O₂

MW 174.28

InChIKey YJYLJPSYBMNHTG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 2.9658

PSA 18.46

MR 52.354

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.71788

PM7_Total_Energy_ev -2116.4587

PM7_Electronic_Energy_ev -12385.36884

PM7_Dipole_Debye 2.35865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.948

PM7_LUMO_Energy_ev 2.058

PM7_COSMO_Area_square_ang 257.55

PM7_COSMO_Volue_cubic_ang 256.14

PM7_Electron_Affinity_ev -2.058

PM7_Ionization_Energy_ev 9.948

PM7_Energy_Gap_ev 12.006

PM7_Global_Hardness_ev 6.003

PM7_Global_Softness_ev 0.16658337497917708

PM7_Chemical_Potential_ev -3.945

PM7_Electronigativity_ev 3.945

PM7_Back_Donation_Energy_ev -1.50075

PM7_Electrophilicity_ev 1.2962706146926537

OPENEYE_Name 1-[(1~{R})-1-ethoxyethoxy]hexane

SMILES CCCCCCOC(C)OCC

Canonical_SMILES CCCCCCO[C@@H](OCC)C

InChI 1/C10H22O2/c1-4-6-7-8-9-12-10(3)11-5-2/h10H,4-9H2,1-3H3

InChI_3D 1S/C10H22O2/c1-4-6-7-8-9-12-10(3)11-5-2/h10H,4-9H2,1-3H3/t10-/m1/s1

AuxInfo 1/0/N:1,2,3,4,8,5,6,7,9,10,11,12/rA:34cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s2;s7;s3;s8s10;s9s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-6,4,0;-3,5,0;0,1,0;0,2,0;0,3,0;0,4,0;-5,4,0;-1,4,0;-3,4,0;-4,4,0;-2,4,0;.5,0,0;0,-.5,0;-.5,0,0;-6,4.5,0;-6,3.5,0;-6.5,4,0;-2.5,5,0;-3.5,5,0;-3,5.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-5,3.5,0;-5,4.5,0;-1,4.5,0;-1,3.5,0;-3,3.5,0;

Duplicates ChEBI179047_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179047_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179047_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179047_s0.sdf

Formula	C₁₀H₂₂O₂
MW	174.28
InChIKey	YJYLJPSYBMNHTG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	2.9658
PSA	18.46
MR	52.354
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.71788
PM7_Total_Energy_ev	-2116.4587
PM7_Electronic_Energy_ev	-12385.36884
PM7_Dipole_Debye	2.35865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.948
PM7_LUMO_Energy_ev	2.058
PM7_COSMO_Area_square_ang	257.55
PM7_COSMO_Volue_cubic_ang	256.14
PM7_Electron_Affinity_ev	-2.058
PM7_Ionization_Energy_ev	9.948
PM7_Energy_Gap_ev	12.006
PM7_Global_Hardness_ev	6.003
PM7_Global_Softness_ev	0.16658337497917708
PM7_Chemical_Potential_ev	-3.945
PM7_Electronigativity_ev	3.945
PM7_Back_Donation_Energy_ev	-1.50075
PM7_Electrophilicity_ev	1.2962706146926537
OPENEYE_Name	1-[(1~{R})-1-ethoxyethoxy]hexane
SMILES	CCCCCCOC(C)OCC
Canonical_SMILES	CCCCCCO[C@@H](OCC)C
InChI	1/C10H22O2/c1-4-6-7-8-9-12-10(3)11-5-2/h10H,4-9H2,1-3H3
InChI_3D	1S/C10H22O2/c1-4-6-7-8-9-12-10(3)11-5-2/h10H,4-9H2,1-3H3/t10-/m1/s1
AuxInfo	1/0/N:1,2,3,4,8,5,6,7,9,10,11,12/rA:34cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s2;s7;s3;s8s10;s9s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-6,4,0;-3,5,0;0,1,0;0,2,0;0,3,0;0,4,0;-5,4,0;-1,4,0;-3,4,0;-4,4,0;-2,4,0;.5,0,0;0,-.5,0;-.5,0,0;-6,4.5,0;-6,3.5,0;-6.5,4,0;-2.5,5,0;-3.5,5,0;-3,5.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-5,3.5,0;-5,4.5,0;-1,4.5,0;-1,3.5,0;-3,3.5,0;
Duplicates	ChEBI179047_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179047_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179047_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179047_s0.sdf