CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02412 (2681)

Formula C₅H₁₀O

MW 86.13

InChIKey DHXVGJBLRPWPCS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 16

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 1.1

logP 1.1869

PSA 9.23

MR 25.12

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.82496

PM7_Total_Energy_ev -1044.61483

PM7_Electronic_Energy_ev -4536.98227

PM7_Dipole_Debye 1.7807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.766

PM7_LUMO_Energy_ev 2.521

PM7_COSMO_Area_square_ang 126.1

PM7_COSMO_Volue_cubic_ang 118.02

PM7_Electron_Affinity_ev -2.521

PM7_Ionization_Energy_ev 9.766

PM7_Energy_Gap_ev 12.287

PM7_Global_Hardness_ev 6.1435

PM7_Global_Softness_ev 0.1627736632212908

PM7_Chemical_Potential_ev -3.6225

PM7_Electronigativity_ev 3.6225

PM7_Back_Donation_Energy_ev -1.535875

PM7_Electrophilicity_ev 1.0679992064783919

OPENEYE_Name tetrahydropyran

SMILES C1CCOCC1

Canonical_SMILES C1CCCOC1

InChI 1/C5H10O/c1-2-4-6-5-3-1/h1-5H2

InChI_3D 1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2

AuxInfo 1/0/N:1,2,3,4,5,6/E:(2,3)(4,5)/rA:16nCCCCCOHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;

Duplicates DB02412

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02412.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02412.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02412.sdf

Formula	C₅H₁₀O
MW	86.13
InChIKey	DHXVGJBLRPWPCS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	16
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	1.1
logP	1.1869
PSA	9.23
MR	25.12
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.82496
PM7_Total_Energy_ev	-1044.61483
PM7_Electronic_Energy_ev	-4536.98227
PM7_Dipole_Debye	1.7807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.766
PM7_LUMO_Energy_ev	2.521
PM7_COSMO_Area_square_ang	126.1
PM7_COSMO_Volue_cubic_ang	118.02
PM7_Electron_Affinity_ev	-2.521
PM7_Ionization_Energy_ev	9.766
PM7_Energy_Gap_ev	12.287
PM7_Global_Hardness_ev	6.1435
PM7_Global_Softness_ev	0.1627736632212908
PM7_Chemical_Potential_ev	-3.6225
PM7_Electronigativity_ev	3.6225
PM7_Back_Donation_Energy_ev	-1.535875
PM7_Electrophilicity_ev	1.0679992064783919
OPENEYE_Name	tetrahydropyran
SMILES	C1CCOCC1
Canonical_SMILES	C1CCCOC1
InChI	1/C5H10O/c1-2-4-6-5-3-1/h1-5H2
InChI_3D	1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(2,3)(4,5)/rA:16nCCCCCOHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;
Duplicates	DB02412
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02412.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02412.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02412.sdf