CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34118_s0 (10685)

Formula C₈H₁₆O

MW 128.21

InChIKey VSMOENVRRABVKN-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 6

Unbranched_Chain 5

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 2.67

logP 2.1136

PSA 20.23

MR 41.2578

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.58501

PM7_Total_Energy_ev -1494.03364

PM7_Electronic_Energy_ev -7685.00492

PM7_Dipole_Debye 2.12883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.297

PM7_LUMO_Energy_ev 0.814

PM7_COSMO_Area_square_ang 198.57

PM7_COSMO_Volue_cubic_ang 194.59

PM7_Electron_Affinity_ev -0.814

PM7_Ionization_Energy_ev 10.297

PM7_Energy_Gap_ev 11.111

PM7_Global_Hardness_ev 5.5555

PM7_Global_Softness_ev 0.18000180001800017

PM7_Chemical_Potential_ev -4.7415

PM7_Electronigativity_ev 4.7415

PM7_Back_Donation_Energy_ev -1.388875

PM7_Electrophilicity_ev 2.0233842363423635

OPENEYE_Name (3~{R})-oct-1-en-3-ol

SMILES C=CC(CCCCC)O

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

InChI 1/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3

InChI_3D 1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m0/s1

AuxInfo 1/0/N:3,1,4,2,5,6,7,8,9/rA:25cCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s5;s6;s2s7;s8;s1;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;1,0,0;4,5.1962,0;3.5,4.3301,0;3,3.4641,0;2.5,2.5981,0;2,1.7321,0;1.5,.866,0;.634,1.366,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.433,4.9462,0;3.567,5.4462,0;4.25,5.6292,0;3.067,4.5801,0;3.933,4.0801,0;3.433,3.2141,0;2.567,3.7141,0;2.933,2.3481,0;2.067,2.8481,0;2.433,1.4821,0;1.567,1.9821,0;1.933,.616,0;.634,1.866,0;

Duplicates ChEBI34118_s0;ChEBI39932;ChEBI46735;ChEBI188368_m1_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34118_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34118_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34118_s0.sdf

Formula	C₈H₁₆O
MW	128.21
InChIKey	VSMOENVRRABVKN-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	6
Unbranched_Chain	5
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	2.67
logP	2.1136
PSA	20.23
MR	41.2578
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.58501
PM7_Total_Energy_ev	-1494.03364
PM7_Electronic_Energy_ev	-7685.00492
PM7_Dipole_Debye	2.12883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.297
PM7_LUMO_Energy_ev	0.814
PM7_COSMO_Area_square_ang	198.57
PM7_COSMO_Volue_cubic_ang	194.59
PM7_Electron_Affinity_ev	-0.814
PM7_Ionization_Energy_ev	10.297
PM7_Energy_Gap_ev	11.111
PM7_Global_Hardness_ev	5.5555
PM7_Global_Softness_ev	0.18000180001800017
PM7_Chemical_Potential_ev	-4.7415
PM7_Electronigativity_ev	4.7415
PM7_Back_Donation_Energy_ev	-1.388875
PM7_Electrophilicity_ev	2.0233842363423635
OPENEYE_Name	(3~{R})-oct-1-en-3-ol
SMILES	C=CC(CCCCC)O
Canonical_SMILES	CCCCC[C@H](C=C)O
InChI	1/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3
InChI_3D	1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m0/s1
AuxInfo	1/0/N:3,1,4,2,5,6,7,8,9/rA:25cCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s5;s6;s2s7;s8;s1;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;1,0,0;4,5.1962,0;3.5,4.3301,0;3,3.4641,0;2.5,2.5981,0;2,1.7321,0;1.5,.866,0;.634,1.366,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.433,4.9462,0;3.567,5.4462,0;4.25,5.6292,0;3.067,4.5801,0;3.933,4.0801,0;3.433,3.2141,0;2.567,3.7141,0;2.933,2.3481,0;2.067,2.8481,0;2.433,1.4821,0;1.567,1.9821,0;1.933,.616,0;.634,1.866,0;
Duplicates	ChEBI34118_s0;ChEBI39932;ChEBI46735;ChEBI188368_m1_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34118_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34118_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34118_s0.sdf