CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49106 (14179)

Formula C₆H₁₂O

MW 100.16

InChIKey UHHKSVZZTYJVEG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 1.577

PSA 9.23

MR 29.927

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.9265

PM7_Total_Energy_ev -1194.39779

PM7_Electronic_Energy_ev -5744.36671

PM7_Dipole_Debye 1.75274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.659

PM7_LUMO_Energy_ev 2.59

PM7_COSMO_Area_square_ang 141.74

PM7_COSMO_Volue_cubic_ang 139.63

PM7_Electron_Affinity_ev -2.59

PM7_Ionization_Energy_ev 9.659

PM7_Energy_Gap_ev 12.249

PM7_Global_Hardness_ev 6.1245

PM7_Global_Softness_ev 0.1632786349906115

PM7_Chemical_Potential_ev -3.5345

PM7_Electronigativity_ev 3.5345

PM7_Back_Donation_Energy_ev -1.531125

PM7_Electrophilicity_ev 1.0198947056902605

OPENEYE_Name oxepane

SMILES C1CCCOCC1

Canonical_SMILES C1CCCCOC1

InChI 1/C6H12O/c1-2-4-6-7-5-3-1/h1-6H2

InChI_3D 1S/C6H12O/c1-2-4-6-7-5-3-1/h1-6H2

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)/rA:19nCCCCCCOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.5218,2.194,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;

Duplicates ChEBI49106

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49106.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49106.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49106.sdf

Formula	C₆H₁₂O
MW	100.16
InChIKey	UHHKSVZZTYJVEG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	1.577
PSA	9.23
MR	29.927
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.9265
PM7_Total_Energy_ev	-1194.39779
PM7_Electronic_Energy_ev	-5744.36671
PM7_Dipole_Debye	1.75274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.659
PM7_LUMO_Energy_ev	2.59
PM7_COSMO_Area_square_ang	141.74
PM7_COSMO_Volue_cubic_ang	139.63
PM7_Electron_Affinity_ev	-2.59
PM7_Ionization_Energy_ev	9.659
PM7_Energy_Gap_ev	12.249
PM7_Global_Hardness_ev	6.1245
PM7_Global_Softness_ev	0.1632786349906115
PM7_Chemical_Potential_ev	-3.5345
PM7_Electronigativity_ev	3.5345
PM7_Back_Donation_Energy_ev	-1.531125
PM7_Electrophilicity_ev	1.0198947056902605
OPENEYE_Name	oxepane
SMILES	C1CCCOCC1
Canonical_SMILES	C1CCCCOC1
InChI	1/C6H12O/c1-2-4-6-7-5-3-1/h1-6H2
InChI_3D	1S/C6H12O/c1-2-4-6-7-5-3-1/h1-6H2
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)/rA:19nCCCCCCOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.5218,2.194,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;
Duplicates	ChEBI49106
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49106.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49106.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49106.sdf