CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178467 (94606)

Formula C₁₂H₂₆O₂

MW 202.34

InChIKey LXKCTPBHCJDSKC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 8

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 4.06

logP 3.4578

PSA 18.46

MR 61.968

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.61699

PM7_Total_Energy_ev -2416.40081

PM7_Electronic_Energy_ev -15794.13978

PM7_Dipole_Debye 2.34265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.911

PM7_LUMO_Energy_ev 2.055

PM7_COSMO_Area_square_ang 291.17

PM7_COSMO_Volue_cubic_ang 301.61

PM7_Electron_Affinity_ev -2.055

PM7_Ionization_Energy_ev 9.911

PM7_Energy_Gap_ev 11.966

PM7_Global_Hardness_ev 5.983

PM7_Global_Softness_ev 0.1671402306535183

PM7_Chemical_Potential_ev -3.928

PM7_Electronigativity_ev 3.928

PM7_Back_Donation_Energy_ev -1.49575

PM7_Electrophilicity_ev 1.289418686277787

OPENEYE_Name 1-(1-isopentyloxyethoxy)-3-methyl-butane

SMILES CC(C)CCOC(C)OCCC(C)C

Canonical_SMILES CC(OCCC(C)C)OCCC(C)C

InChI 1/C12H26O2/c1-10(2)6-8-13-12(5)14-9-7-11(3)4/h10-12H,6-9H2,1-5H3

InChI_3D 1S/C12H26O2/c1-10(2)6-8-13-12(5)14-9-7-11(3)4/h10-12H,6-9H2,1-5H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2,3,4)(6,7)(8,9)(10,11)(13,14)/rA:40nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s2s6;s3s4s7;s5;s8s12;s9s12;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;/rC:;1,1,0;-6,2,0;-7,3,0;-2,4,0;0,2,0;-5,3,0;0,3,0;-4,3,0;0,1,0;-6,3,0;-2,3,0;-1,3,0;-3,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-5.5,2,0;-6.5,2,0;-6,1.5,0;-7,3.5,0;-7,2.5,0;-7.5,3,0;-2.5,4,0;-1.5,4,0;-2,4.5,0;.5,2,0;-.5,2,0;-5,2.5,0;-5,3.5,0;0,3.5,0;.5,3,0;-4,3.5,0;-4,2.5,0;-.5,1,0;-6,3.5,0;-2,2.5,0;

Duplicates ChEBI178467

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178467.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178467.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178467.sdf

Formula	C₁₂H₂₆O₂
MW	202.34
InChIKey	LXKCTPBHCJDSKC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	8
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	4.06
logP	3.4578
PSA	18.46
MR	61.968
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.61699
PM7_Total_Energy_ev	-2416.40081
PM7_Electronic_Energy_ev	-15794.13978
PM7_Dipole_Debye	2.34265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.911
PM7_LUMO_Energy_ev	2.055
PM7_COSMO_Area_square_ang	291.17
PM7_COSMO_Volue_cubic_ang	301.61
PM7_Electron_Affinity_ev	-2.055
PM7_Ionization_Energy_ev	9.911
PM7_Energy_Gap_ev	11.966
PM7_Global_Hardness_ev	5.983
PM7_Global_Softness_ev	0.1671402306535183
PM7_Chemical_Potential_ev	-3.928
PM7_Electronigativity_ev	3.928
PM7_Back_Donation_Energy_ev	-1.49575
PM7_Electrophilicity_ev	1.289418686277787
OPENEYE_Name	1-(1-isopentyloxyethoxy)-3-methyl-butane
SMILES	CC(C)CCOC(C)OCCC(C)C
Canonical_SMILES	CC(OCCC(C)C)OCCC(C)C
InChI	1/C12H26O2/c1-10(2)6-8-13-12(5)14-9-7-11(3)4/h10-12H,6-9H2,1-5H3
InChI_3D	1S/C12H26O2/c1-10(2)6-8-13-12(5)14-9-7-11(3)4/h10-12H,6-9H2,1-5H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2,3,4)(6,7)(8,9)(10,11)(13,14)/rA:40nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s2s6;s3s4s7;s5;s8s12;s9s12;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;/rC:;1,1,0;-6,2,0;-7,3,0;-2,4,0;0,2,0;-5,3,0;0,3,0;-4,3,0;0,1,0;-6,3,0;-2,3,0;-1,3,0;-3,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-5.5,2,0;-6.5,2,0;-6,1.5,0;-7,3.5,0;-7,2.5,0;-7.5,3,0;-2.5,4,0;-1.5,4,0;-2,4.5,0;.5,2,0;-.5,2,0;-5,2.5,0;-5,3.5,0;0,3.5,0;.5,3,0;-4,3.5,0;-4,2.5,0;-.5,1,0;-6,3.5,0;-2,2.5,0;
Duplicates	ChEBI178467
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178467.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178467.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178467.sdf