CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179045 (95101)

Formula C₁₀H₂₂O₂

MW 174.28

InChIKey BZOOCKAFKVYAOZ-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 0

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 3.74

logP 2.9658

PSA 18.46

MR 52.354

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.64248

PM7_Total_Energy_ev -2116.27798

PM7_Electronic_Energy_ev -12380.83012

PM7_Dipole_Debye 2.60962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.019

PM7_LUMO_Energy_ev 2.014

PM7_COSMO_Area_square_ang 254.58

PM7_COSMO_Volue_cubic_ang 255.97

PM7_Electron_Affinity_ev -2.014

PM7_Ionization_Energy_ev 10.019

PM7_Energy_Gap_ev 12.033

PM7_Global_Hardness_ev 6.0165

PM7_Global_Softness_ev 0.16620959029335994

PM7_Chemical_Potential_ev -4.0025

PM7_Electronigativity_ev 4.0025

PM7_Back_Donation_Energy_ev -1.504125

PM7_Electrophilicity_ev 1.3313393376547826

OPENEYE_Name 1,1-dimethoxyoctane

SMILES CCCCCCCC(OC)OC

Canonical_SMILES CCCCCCCC(OC)OC

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(2,3)(11,12)/rA:34nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s2s10;s3s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;7,-2,0;7,2,0;1,0,0;2,0,0;3,0,0;4,0,0;5,0,0;6,0,0;7,0,0;7,-1,0;7,1,0;0,-.5,0;0,.5,0;-.5,0,0;6.5,-2,0;7.5,-2,0;7,-2.5,0;7.5,2,0;6.5,2,0;7,2.5,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3,-.5,0;3,.5,0;4,-.5,0;4,.5,0;5,-.5,0;5,.5,0;6,-.5,0;6,.5,0;7.5,0,0;

Duplicates ChEBI179045

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179045.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179045.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179045.sdf

Formula	C₁₀H₂₂O₂
MW	174.28
InChIKey	BZOOCKAFKVYAOZ-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	0
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	3.74
logP	2.9658
PSA	18.46
MR	52.354
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.64248
PM7_Total_Energy_ev	-2116.27798
PM7_Electronic_Energy_ev	-12380.83012
PM7_Dipole_Debye	2.60962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.019
PM7_LUMO_Energy_ev	2.014
PM7_COSMO_Area_square_ang	254.58
PM7_COSMO_Volue_cubic_ang	255.97
PM7_Electron_Affinity_ev	-2.014
PM7_Ionization_Energy_ev	10.019
PM7_Energy_Gap_ev	12.033
PM7_Global_Hardness_ev	6.0165
PM7_Global_Softness_ev	0.16620959029335994
PM7_Chemical_Potential_ev	-4.0025
PM7_Electronigativity_ev	4.0025
PM7_Back_Donation_Energy_ev	-1.504125
PM7_Electrophilicity_ev	1.3313393376547826
OPENEYE_Name	1,1-dimethoxyoctane
SMILES	CCCCCCCC(OC)OC
Canonical_SMILES	CCCCCCCC(OC)OC
InChI	1/C10H22O2/c1-4-5-6-7-8-9-10(11-2)12-3/h10H,4-9H2,1-3H3
InChI_3D	1S/C10H22O2/c1-4-5-6-7-8-9-10(11-2)12-3/h10H,4-9H2,1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(2,3)(11,12)/rA:34nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s2s10;s3s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;7,-2,0;7,2,0;1,0,0;2,0,0;3,0,0;4,0,0;5,0,0;6,0,0;7,0,0;7,-1,0;7,1,0;0,-.5,0;0,.5,0;-.5,0,0;6.5,-2,0;7.5,-2,0;7,-2.5,0;7.5,2,0;6.5,2,0;7,2.5,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3,-.5,0;3,.5,0;4,-.5,0;4,.5,0;5,-.5,0;5,.5,0;6,-.5,0;6,.5,0;7.5,0,0;
Duplicates	ChEBI179045
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179045.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179045.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179045.sdf