CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15833_s0 (5209)

Formula C₈H₁₆O

MW 128.21

InChIKey OHEFFKYYKJVVOX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 3

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 1.48

logP 2.1136

PSA 20.23

MR 41.2578

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.44621

PM7_Total_Energy_ev -1494.45952

PM7_Electronic_Energy_ev -7756.75381

PM7_Dipole_Debye 1.37014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev 1.375

PM7_COSMO_Area_square_ang 195.73

PM7_COSMO_Volue_cubic_ang 195.66

PM7_Electron_Affinity_ev -1.375

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 10.587

PM7_Global_Hardness_ev 5.2935

PM7_Global_Softness_ev 0.18891092849721355

PM7_Chemical_Potential_ev -3.9185

PM7_Electronigativity_ev 3.9185

PM7_Back_Donation_Energy_ev -1.323375

PM7_Electrophilicity_ev 1.4503298620950222

OPENEYE_Name (2~{S})-6-methylhept-5-en-2-ol

SMILES C(=C(C)C)CCC(C)O

Canonical_SMILES C[C@@H](CCC=C(C)C)O

InChI 1/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3

InChI_3D 1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3/t8-/m0/s1

AuxInfo 1/0/N:3,4,5,6,1,7,2,8,9/E:(1,2)/rA:25cCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;s2;s2;;s1;s6;s5s7;s8;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2.366,2.0981,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.067,2.8481,0;-2.799,2.3481,0;

Duplicates ChEBI15833_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15833_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15833_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15833_s0.sdf

Formula	C₈H₁₆O
MW	128.21
InChIKey	OHEFFKYYKJVVOX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	3
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	1.48
logP	2.1136
PSA	20.23
MR	41.2578
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.44621
PM7_Total_Energy_ev	-1494.45952
PM7_Electronic_Energy_ev	-7756.75381
PM7_Dipole_Debye	1.37014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	1.375
PM7_COSMO_Area_square_ang	195.73
PM7_COSMO_Volue_cubic_ang	195.66
PM7_Electron_Affinity_ev	-1.375
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	10.587
PM7_Global_Hardness_ev	5.2935
PM7_Global_Softness_ev	0.18891092849721355
PM7_Chemical_Potential_ev	-3.9185
PM7_Electronigativity_ev	3.9185
PM7_Back_Donation_Energy_ev	-1.323375
PM7_Electrophilicity_ev	1.4503298620950222
OPENEYE_Name	(2~{S})-6-methylhept-5-en-2-ol
SMILES	C(=C(C)C)CCC(C)O
Canonical_SMILES	C[C@@H](CCC=C(C)C)O
InChI	1/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3
InChI_3D	1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3/t8-/m0/s1
AuxInfo	1/0/N:3,4,5,6,1,7,2,8,9/E:(1,2)/rA:25cCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;s2;s2;;s1;s6;s5s7;s8;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2.366,2.0981,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.067,2.8481,0;-2.799,2.3481,0;
Duplicates	ChEBI15833_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15833_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15833_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15833_s0.sdf