CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190132 (104221)

Formula C₉H₂₀O₂

MW 160.26

InChIKey DDGBOLJFAMEBOE-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 6

Unbranched_Chain 3

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 2.82

logP 2.4316

PSA 18.46

MR 47.547

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.10447

PM7_Total_Energy_ev -1966.47849

PM7_Electronic_Energy_ev -11604.77462

PM7_Dipole_Debye 2.37364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.872

PM7_LUMO_Energy_ev 2.117

PM7_COSMO_Area_square_ang 228.94

PM7_COSMO_Volue_cubic_ang 236.94

PM7_Electron_Affinity_ev -2.117

PM7_Ionization_Energy_ev 9.872

PM7_Energy_Gap_ev 11.989

PM7_Global_Hardness_ev 5.9945

PM7_Global_Softness_ev 0.1668195846192343

PM7_Chemical_Potential_ev -3.8775

PM7_Electronigativity_ev 3.8775

PM7_Back_Donation_Energy_ev -1.498625

PM7_Electrophilicity_ev 1.2540667486862958

OPENEYE_Name 1,1-diethoxy-3-methyl-butane

SMILES CCOC(CC(C)C)OCC

Canonical_SMILES CCOC(CC(C)C)OCC

InChI 1/C9H20O2/c1-5-10-9(11-6-2)7-8(3)4/h8-9H,5-7H2,1-4H3

InChI_3D 1S/C9H20O2/c1-5-10-9(11-6-2)7-8(3)4/h8-9H,5-7H2,1-4H3

AuxInfo 1/0/N:1,2,3,4,6,7,5,8,9,10,11/E:(1,2)(3,4)(5,6)(10,11)/rA:31nCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3s4s5;s5;s6s9;s7s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;1,5,0;2,2,0;3,3,0;1,3,0;0,1,0;0,5,0;2,3,0;0,3,0;0,2,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;1,5.5,0;1,4.5,0;1.5,5,0;2.5,2,0;1.5,2,0;2,1.5,0;3,3.5,0;3,2.5,0;3.5,3,0;1,2.5,0;1,3.5,0;-.5,1,0;.5,1,0;-.5,5,0;0,5.5,0;2,3.5,0;-.5,3,0;

Duplicates ChEBI190132

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190132.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190132.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190132.sdf

Formula	C₉H₂₀O₂
MW	160.26
InChIKey	DDGBOLJFAMEBOE-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	6
Unbranched_Chain	3
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	2.82
logP	2.4316
PSA	18.46
MR	47.547
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.10447
PM7_Total_Energy_ev	-1966.47849
PM7_Electronic_Energy_ev	-11604.77462
PM7_Dipole_Debye	2.37364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.872
PM7_LUMO_Energy_ev	2.117
PM7_COSMO_Area_square_ang	228.94
PM7_COSMO_Volue_cubic_ang	236.94
PM7_Electron_Affinity_ev	-2.117
PM7_Ionization_Energy_ev	9.872
PM7_Energy_Gap_ev	11.989
PM7_Global_Hardness_ev	5.9945
PM7_Global_Softness_ev	0.1668195846192343
PM7_Chemical_Potential_ev	-3.8775
PM7_Electronigativity_ev	3.8775
PM7_Back_Donation_Energy_ev	-1.498625
PM7_Electrophilicity_ev	1.2540667486862958
OPENEYE_Name	1,1-diethoxy-3-methyl-butane
SMILES	CCOC(CC(C)C)OCC
Canonical_SMILES	CCOC(CC(C)C)OCC
InChI	1/C9H20O2/c1-5-10-9(11-6-2)7-8(3)4/h8-9H,5-7H2,1-4H3
InChI_3D	1S/C9H20O2/c1-5-10-9(11-6-2)7-8(3)4/h8-9H,5-7H2,1-4H3
AuxInfo	1/0/N:1,2,3,4,6,7,5,8,9,10,11/E:(1,2)(3,4)(5,6)(10,11)/rA:31nCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3s4s5;s5;s6s9;s7s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;1,5,0;2,2,0;3,3,0;1,3,0;0,1,0;0,5,0;2,3,0;0,3,0;0,2,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;1,5.5,0;1,4.5,0;1.5,5,0;2.5,2,0;1.5,2,0;2,1.5,0;3,3.5,0;3,2.5,0;3.5,3,0;1,2.5,0;1,3.5,0;-.5,1,0;.5,1,0;-.5,5,0;0,5.5,0;2,3.5,0;-.5,3,0;
Duplicates	ChEBI190132
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190132.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190132.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190132.sdf