CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178228 (94364)

Formula C₉H₂₀O₂

MW 160.26

InChIKey XCWKYQWOLSOBCC-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 7

Unbranched_Chain 4

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 3.06

logP 2.5757

PSA 18.46

MR 47.547

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.59344

PM7_Total_Energy_ev -1966.47311

PM7_Electronic_Energy_ev -11353.96234

PM7_Dipole_Debye 2.3764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.906

PM7_LUMO_Energy_ev 2.094

PM7_COSMO_Area_square_ang 234.75

PM7_COSMO_Volue_cubic_ang 234.04

PM7_Electron_Affinity_ev -2.094

PM7_Ionization_Energy_ev 9.906

PM7_Energy_Gap_ev 12

PM7_Global_Hardness_ev 6

PM7_Global_Softness_ev 0.16666666666666666

PM7_Chemical_Potential_ev -3.906

PM7_Electronigativity_ev 3.906

PM7_Back_Donation_Energy_ev -1.5

PM7_Electrophilicity_ev 1.271403

OPENEYE_Name 1,1-diethoxypentane

SMILES CCCCC(OCC)OCC

Canonical_SMILES CCCCC(OCC)OCC

InChI 1/C9H20O2/c1-4-7-8-9(10-5-2)11-6-3/h9H,4-8H2,1-3H3

InChI_3D 1S/C9H20O2/c1-4-7-8-9(10-5-2)11-6-3/h9H,4-8H2,1-3H3

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,9,10,11/E:(2,3)(5,6)(10,11)/rA:31nCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2;s3;s6;s7s9;s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-3,4,0;3,4,0;0,1,0;0,2,0;0,3,0;-2,4,0;2,4,0;0,4,0;-1,4,0;1,4,0;.5,0,0;0,-.5,0;-.5,0,0;-3,3.5,0;-3,4.5,0;-3.5,4,0;3,4.5,0;3,3.5,0;3.5,4,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-2,4.5,0;-2,3.5,0;2,3.5,0;2,4.5,0;0,4.5,0;

Duplicates ChEBI178228

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178228.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178228.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178228.sdf

Formula	C₉H₂₀O₂
MW	160.26
InChIKey	XCWKYQWOLSOBCC-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	7
Unbranched_Chain	4
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	3.06
logP	2.5757
PSA	18.46
MR	47.547
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.59344
PM7_Total_Energy_ev	-1966.47311
PM7_Electronic_Energy_ev	-11353.96234
PM7_Dipole_Debye	2.3764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.906
PM7_LUMO_Energy_ev	2.094
PM7_COSMO_Area_square_ang	234.75
PM7_COSMO_Volue_cubic_ang	234.04
PM7_Electron_Affinity_ev	-2.094
PM7_Ionization_Energy_ev	9.906
PM7_Energy_Gap_ev	12
PM7_Global_Hardness_ev	6
PM7_Global_Softness_ev	0.16666666666666666
PM7_Chemical_Potential_ev	-3.906
PM7_Electronigativity_ev	3.906
PM7_Back_Donation_Energy_ev	-1.5
PM7_Electrophilicity_ev	1.271403
OPENEYE_Name	1,1-diethoxypentane
SMILES	CCCCC(OCC)OCC
Canonical_SMILES	CCCCC(OCC)OCC
InChI	1/C9H20O2/c1-4-7-8-9(10-5-2)11-6-3/h9H,4-8H2,1-3H3
InChI_3D	1S/C9H20O2/c1-4-7-8-9(10-5-2)11-6-3/h9H,4-8H2,1-3H3
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,9,10,11/E:(2,3)(5,6)(10,11)/rA:31nCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2;s3;s6;s7s9;s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-3,4,0;3,4,0;0,1,0;0,2,0;0,3,0;-2,4,0;2,4,0;0,4,0;-1,4,0;1,4,0;.5,0,0;0,-.5,0;-.5,0,0;-3,3.5,0;-3,4.5,0;-3.5,4,0;3,4.5,0;3,3.5,0;3.5,4,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-2,4.5,0;-2,3.5,0;2,3.5,0;2,4.5,0;0,4.5,0;
Duplicates	ChEBI178228
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178228.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178228.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178228.sdf