CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16011_s0 (5338)

Formula C₈H₁₈O

MW 130.23

InChIKey YIWUKEYIRIRTPP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 2.1951

PSA 20.23

MR 41.7318

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.57388

PM7_Total_Energy_ev -1521.71532

PM7_Electronic_Energy_ev -8307.43585

PM7_Dipole_Debye 1.81117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.428

PM7_LUMO_Energy_ev 2.925

PM7_COSMO_Area_square_ang 196.1

PM7_COSMO_Volue_cubic_ang 199.55

PM7_Electron_Affinity_ev -2.925

PM7_Ionization_Energy_ev 10.428

PM7_Energy_Gap_ev 13.353

PM7_Global_Hardness_ev 6.6765

PM7_Global_Softness_ev 0.14977907586310193

PM7_Chemical_Potential_ev -3.7515

PM7_Electronigativity_ev 3.7515

PM7_Back_Donation_Energy_ev -1.669125

PM7_Electrophilicity_ev 1.0539768029656258

OPENEYE_Name (2~{R})-2-ethylhexan-1-ol

SMILES CCCCC(CC)CO

Canonical_SMILES CCCC[C@H](CO)CC

InChI 1/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3

InChI_3D 1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3/t8-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/rA:27cCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;;s4s6s7;s7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;4,-2,0;1,0,0;4,-1,0;2,0,0;3,0,0;5,0,0;4,0,0;6,0,0;0,-.5,0;0,.5,0;-.5,0,0;4.5,-2,0;3.5,-2,0;4,-2.5,0;1,.5,0;1,-.5,0;3.5,-1,0;4.5,-1,0;2,-.5,0;2,.5,0;3,-.5,0;3,.5,0;5,.5,0;5,-.5,0;4,.5,0;6.25,.433,0;

Duplicates ChEBI16011_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16011_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16011_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16011_s0.sdf

Formula	C₈H₁₈O
MW	130.23
InChIKey	YIWUKEYIRIRTPP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	2.1951
PSA	20.23
MR	41.7318
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.57388
PM7_Total_Energy_ev	-1521.71532
PM7_Electronic_Energy_ev	-8307.43585
PM7_Dipole_Debye	1.81117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.428
PM7_LUMO_Energy_ev	2.925
PM7_COSMO_Area_square_ang	196.1
PM7_COSMO_Volue_cubic_ang	199.55
PM7_Electron_Affinity_ev	-2.925
PM7_Ionization_Energy_ev	10.428
PM7_Energy_Gap_ev	13.353
PM7_Global_Hardness_ev	6.6765
PM7_Global_Softness_ev	0.14977907586310193
PM7_Chemical_Potential_ev	-3.7515
PM7_Electronigativity_ev	3.7515
PM7_Back_Donation_Energy_ev	-1.669125
PM7_Electrophilicity_ev	1.0539768029656258
OPENEYE_Name	(2~{R})-2-ethylhexan-1-ol
SMILES	CCCCC(CC)CO
Canonical_SMILES	CCCC[C@H](CO)CC
InChI	1/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
InChI_3D	1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3/t8-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/rA:27cCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;;s4s6s7;s7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;4,-2,0;1,0,0;4,-1,0;2,0,0;3,0,0;5,0,0;4,0,0;6,0,0;0,-.5,0;0,.5,0;-.5,0,0;4.5,-2,0;3.5,-2,0;4,-2.5,0;1,.5,0;1,-.5,0;3.5,-1,0;4.5,-1,0;2,-.5,0;2,.5,0;3,-.5,0;3,.5,0;5,.5,0;5,-.5,0;4,.5,0;6.25,.433,0;
Duplicates	ChEBI16011_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16011_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16011_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16011_s0.sdf