CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183268 (98092)

Formula C₁₀H₂₂O

MW 158.28

InChIKey KEXGXAGJHHCTKD-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 7

Unbranched_Chain 6

Chiral_Centers 0

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 3.62

logP 2.9753

PSA 20.23

MR 51.0858

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.40684

PM7_Total_Energy_ev -1821.71227

PM7_Electronic_Energy_ev -11041.35359

PM7_Dipole_Debye 1.74635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.369

PM7_LUMO_Energy_ev 2.977

PM7_COSMO_Area_square_ang 234.24

PM7_COSMO_Volue_cubic_ang 244.23

PM7_Electron_Affinity_ev -2.977

PM7_Ionization_Energy_ev 10.369

PM7_Energy_Gap_ev 13.346

PM7_Global_Hardness_ev 6.673

PM7_Global_Softness_ev 0.1498576352465158

PM7_Chemical_Potential_ev -3.696

PM7_Electronigativity_ev 3.696

PM7_Back_Donation_Energy_ev -1.66825

PM7_Electrophilicity_ev 1.0235588191218343

OPENEYE_Name 2,2-dimethyloctan-1-ol

SMILES CCCCCCC(C)(C)CO

Canonical_SMILES CCCCCCC(CO)(C)C

InChI 1/C10H22O/c1-4-5-6-7-8-10(2,3)9-11/h11H,4-9H2,1-3H3

InChI_3D 1S/C10H22O/c1-4-5-6-7-8-10(2,3)9-11/h11H,4-9H2,1-3H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)/rA:33nCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;;s2s3s8s9;s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;3,2,0;4,3,0;0,1,0;0,2,0;0,3,0;1,3,0;2,3,0;3,4,0;3,3,0;3,5,0;.5,0,0;0,-.5,0;-.5,0,0;2.5,2,0;3.5,2,0;3,1.5,0;4,2.5,0;4,3.5,0;4.5,3,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;0,3.5,0;-.5,3,0;1,2.5,0;1,3.5,0;2,2.5,0;2,3.5,0;3.5,4,0;2.5,4,0;3.433,5.25,0;

Duplicates ChEBI183268

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183268.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183268.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183268.sdf

Formula	C₁₀H₂₂O
MW	158.28
InChIKey	KEXGXAGJHHCTKD-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	7
Unbranched_Chain	6
Chiral_Centers	0
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	3.62
logP	2.9753
PSA	20.23
MR	51.0858
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.40684
PM7_Total_Energy_ev	-1821.71227
PM7_Electronic_Energy_ev	-11041.35359
PM7_Dipole_Debye	1.74635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.369
PM7_LUMO_Energy_ev	2.977
PM7_COSMO_Area_square_ang	234.24
PM7_COSMO_Volue_cubic_ang	244.23
PM7_Electron_Affinity_ev	-2.977
PM7_Ionization_Energy_ev	10.369
PM7_Energy_Gap_ev	13.346
PM7_Global_Hardness_ev	6.673
PM7_Global_Softness_ev	0.1498576352465158
PM7_Chemical_Potential_ev	-3.696
PM7_Electronigativity_ev	3.696
PM7_Back_Donation_Energy_ev	-1.66825
PM7_Electrophilicity_ev	1.0235588191218343
OPENEYE_Name	2,2-dimethyloctan-1-ol
SMILES	CCCCCCC(C)(C)CO
Canonical_SMILES	CCCCCCC(CO)(C)C
InChI	1/C10H22O/c1-4-5-6-7-8-10(2,3)9-11/h11H,4-9H2,1-3H3
InChI_3D	1S/C10H22O/c1-4-5-6-7-8-10(2,3)9-11/h11H,4-9H2,1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)/rA:33nCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;;s2s3s8s9;s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;3,2,0;4,3,0;0,1,0;0,2,0;0,3,0;1,3,0;2,3,0;3,4,0;3,3,0;3,5,0;.5,0,0;0,-.5,0;-.5,0,0;2.5,2,0;3.5,2,0;3,1.5,0;4,2.5,0;4,3.5,0;4.5,3,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;0,3.5,0;-.5,3,0;1,2.5,0;1,3.5,0;2,2.5,0;2,3.5,0;3.5,4,0;2.5,4,0;3.433,5.25,0;
Duplicates	ChEBI183268
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183268.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183268.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183268.sdf