CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183294 (98117)

Formula C₁₀H₂₂O

MW 158.28

InChIKey AQZGPSLYZOOYQP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 3.0952

PSA 9.23

MR 51.269

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.83447

PM7_Total_Energy_ev -1821.44891

PM7_Electronic_Energy_ev -10759.84862

PM7_Dipole_Debye 1.34236

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.708

PM7_LUMO_Energy_ev 2.404

PM7_COSMO_Area_square_ang 241.64

PM7_COSMO_Volue_cubic_ang 244.43

PM7_Electron_Affinity_ev -2.404

PM7_Ionization_Energy_ev 9.708

PM7_Energy_Gap_ev 12.112

PM7_Global_Hardness_ev 6.056

PM7_Global_Softness_ev 0.16512549537648613

PM7_Chemical_Potential_ev -3.652

PM7_Electronigativity_ev 3.652

PM7_Back_Donation_Energy_ev -1.514

PM7_Electrophilicity_ev 1.1011479524438574

OPENEYE_Name 1-isopentyloxy-3-methyl-butane

SMILES CC(C)CCOCCC(C)C

Canonical_SMILES CC(CCOCCC(C)C)C

InChI 1/C10H22O/c1-9(2)5-7-11-8-6-10(3)4/h9-10H,5-8H2,1-4H3

InChI_3D 1S/C10H22O/c1-9(2)5-7-11-8-6-10(3)4/h9-10H,5-8H2,1-4H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:33nCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s2s5;s3s4s6;s7s8;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;-1,1,0;6,2,0;7,1,0;1,1,0;5,1,0;2,1,0;4,1,0;0,1,0;6,1,0;3,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;5.5,2,0;6.5,2,0;6,2.5,0;7,.5,0;7,1.5,0;7.5,1,0;1,.5,0;1,1.5,0;5,1.5,0;5,.5,0;2,1.5,0;2,.5,0;4,.5,0;4,1.5,0;0,1.5,0;6,.5,0;

Duplicates ChEBI183294

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183294.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183294.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183294.sdf

Formula	C₁₀H₂₂O
MW	158.28
InChIKey	AQZGPSLYZOOYQP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	3.0952
PSA	9.23
MR	51.269
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.83447
PM7_Total_Energy_ev	-1821.44891
PM7_Electronic_Energy_ev	-10759.84862
PM7_Dipole_Debye	1.34236
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.708
PM7_LUMO_Energy_ev	2.404
PM7_COSMO_Area_square_ang	241.64
PM7_COSMO_Volue_cubic_ang	244.43
PM7_Electron_Affinity_ev	-2.404
PM7_Ionization_Energy_ev	9.708
PM7_Energy_Gap_ev	12.112
PM7_Global_Hardness_ev	6.056
PM7_Global_Softness_ev	0.16512549537648613
PM7_Chemical_Potential_ev	-3.652
PM7_Electronigativity_ev	3.652
PM7_Back_Donation_Energy_ev	-1.514
PM7_Electrophilicity_ev	1.1011479524438574
OPENEYE_Name	1-isopentyloxy-3-methyl-butane
SMILES	CC(C)CCOCCC(C)C
Canonical_SMILES	CC(CCOCCC(C)C)C
InChI	1/C10H22O/c1-9(2)5-7-11-8-6-10(3)4/h9-10H,5-8H2,1-4H3
InChI_3D	1S/C10H22O/c1-9(2)5-7-11-8-6-10(3)4/h9-10H,5-8H2,1-4H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:33nCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s2s5;s3s4s6;s7s8;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;-1,1,0;6,2,0;7,1,0;1,1,0;5,1,0;2,1,0;4,1,0;0,1,0;6,1,0;3,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;5.5,2,0;6.5,2,0;6,2.5,0;7,.5,0;7,1.5,0;7.5,1,0;1,.5,0;1,1.5,0;5,1.5,0;5,.5,0;2,1.5,0;2,.5,0;4,.5,0;4,1.5,0;0,1.5,0;6,.5,0;
Duplicates	ChEBI183294
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183294.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183294.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183294.sdf