CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9878 (4521)

Formula C₆H₁₂O

MW 100.16

InChIKey ACIAHEMYLLBZOI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 2

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 0.72

logP 1.335

PSA 20.23

MR 31.6438

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.76546

PM7_Total_Energy_ev -1194.24748

PM7_Electronic_Energy_ev -5408.89992

PM7_Dipole_Debye 1.76914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.487

PM7_LUMO_Energy_ev 1.012

PM7_COSMO_Area_square_ang 155.5

PM7_COSMO_Volue_cubic_ang 149.4

PM7_Electron_Affinity_ev -1.012

PM7_Ionization_Energy_ev 9.487

PM7_Energy_Gap_ev 10.499

PM7_Global_Hardness_ev 5.2495

PM7_Global_Softness_ev 0.1904943327935994

PM7_Chemical_Potential_ev -4.2375

PM7_Electronigativity_ev 4.2375

PM7_Back_Donation_Energy_ev -1.312375

PM7_Electrophilicity_ev 1.710296813982284

OPENEYE_Name (~{E})-2-ethylbut-2-en-1-ol

SMILES C(=C(CC)CO)C

Canonical_SMILES CC/C(=CC)/CO

InChI 1/C6H12O/c1-3-6(4-2)5-7/h3,7H,4-5H2,1-2H3

InChI_3D 1S/C6H12O/c1-3-6(4-2)5-7/h3,7H,4-5H2,1-2H3/b6-3+

AuxInfo 1/0/N:3,4,1,5,6,2,7/rA:19nCCCCCCOHHHHHHHHHHHH/rB:w1;s1;;s2s4;s2;s6;s1;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;/rC:;-.5,-.866,0;-.5,.866,0;.5,-2.5981,0;0,-1.7321,0;-1.5,-.866,0;-2.5,-.866,0;.5,0,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.433,-1.9821,0;.433,-1.4821,0;-1.5,-1.366,0;-1.5,-.366,0;-2.75,-1.299,0;

Duplicates ChEBI9878

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9878.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9878.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9878.sdf

Formula	C₆H₁₂O
MW	100.16
InChIKey	ACIAHEMYLLBZOI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	2
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	0.72
logP	1.335
PSA	20.23
MR	31.6438
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.76546
PM7_Total_Energy_ev	-1194.24748
PM7_Electronic_Energy_ev	-5408.89992
PM7_Dipole_Debye	1.76914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.487
PM7_LUMO_Energy_ev	1.012
PM7_COSMO_Area_square_ang	155.5
PM7_COSMO_Volue_cubic_ang	149.4
PM7_Electron_Affinity_ev	-1.012
PM7_Ionization_Energy_ev	9.487
PM7_Energy_Gap_ev	10.499
PM7_Global_Hardness_ev	5.2495
PM7_Global_Softness_ev	0.1904943327935994
PM7_Chemical_Potential_ev	-4.2375
PM7_Electronigativity_ev	4.2375
PM7_Back_Donation_Energy_ev	-1.312375
PM7_Electrophilicity_ev	1.710296813982284
OPENEYE_Name	(~{E})-2-ethylbut-2-en-1-ol
SMILES	C(=C(CC)CO)C
Canonical_SMILES	CC/C(=CC)/CO
InChI	1/C6H12O/c1-3-6(4-2)5-7/h3,7H,4-5H2,1-2H3
InChI_3D	1S/C6H12O/c1-3-6(4-2)5-7/h3,7H,4-5H2,1-2H3/b6-3+
AuxInfo	1/0/N:3,4,1,5,6,2,7/rA:19nCCCCCCOHHHHHHHHHHHH/rB:w1;s1;;s2s4;s2;s6;s1;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;/rC:;-.5,-.866,0;-.5,.866,0;.5,-2.5981,0;0,-1.7321,0;-1.5,-.866,0;-2.5,-.866,0;.5,0,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.433,-1.9821,0;.433,-1.4821,0;-1.5,-1.366,0;-1.5,-.366,0;-2.75,-1.299,0;
Duplicates	ChEBI9878
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9878.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9878.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9878.sdf