CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17075_s0 (6120)

Formula C₆H₁₀O₃

MW 130.14

InChIKey FXIBGWAZMBWMLW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 0.422

PSA 46.53

MR 31.2888

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.35909

PM7_Total_Energy_ev -1758.36453

PM7_Electronic_Energy_ev -8264.86558

PM7_Dipole_Debye 5.14011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.631

PM7_LUMO_Energy_ev 0.909

PM7_COSMO_Area_square_ang 155.7

PM7_COSMO_Volue_cubic_ang 154.83

PM7_Electron_Affinity_ev -0.909

PM7_Ionization_Energy_ev 10.631

PM7_Energy_Gap_ev 11.54

PM7_Global_Hardness_ev 5.77

PM7_Global_Softness_ev 0.1733102253032929

PM7_Chemical_Potential_ev -4.861

PM7_Electronigativity_ev 4.861

PM7_Back_Donation_Energy_ev -1.4425

PM7_Electrophilicity_ev 2.047601473136915

OPENEYE_Name (7~{S})-7-hydroxyoxepan-2-one

SMILES C1(=O)CCCCC(O1)O

Canonical_SMILES O[C@@H]1CCCCC(=O)O1

InChI 1/C6H10O3/c7-5-3-1-2-4-6(8)9-5/h5,7H,1-4H2

InChI_3D 1S/C6H10O3/c7-5-3-1-2-4-6(8)9-5/h5,7H,1-4H2/t5-/m0/s1

AuxInfo 1/0/N:4,3,5,2,6,1,9,7,8/rA:19cCCCCCCOOOHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s1s6;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s9;/rC:-.3849,1.7722,0;-.6197,.7929,0;;1.0058,-.0072,0;1.6419,.7688,0;1.4246,1.748,0;-1.1591,2.4051,0;.5218,2.194,0;1.6556,2.721,0;-.9354,.4052,0;-1.0679,1.0146,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;2.0942,.9819,0;1.9493,.3745,0;1.9246,1.7443,0;1.2921,3.0642,0;

Duplicates ChEBI17075_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17075_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17075_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17075_s0.sdf

Formula	C₆H₁₀O₃
MW	130.14
InChIKey	FXIBGWAZMBWMLW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	0.422
PSA	46.53
MR	31.2888
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.35909
PM7_Total_Energy_ev	-1758.36453
PM7_Electronic_Energy_ev	-8264.86558
PM7_Dipole_Debye	5.14011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.631
PM7_LUMO_Energy_ev	0.909
PM7_COSMO_Area_square_ang	155.7
PM7_COSMO_Volue_cubic_ang	154.83
PM7_Electron_Affinity_ev	-0.909
PM7_Ionization_Energy_ev	10.631
PM7_Energy_Gap_ev	11.54
PM7_Global_Hardness_ev	5.77
PM7_Global_Softness_ev	0.1733102253032929
PM7_Chemical_Potential_ev	-4.861
PM7_Electronigativity_ev	4.861
PM7_Back_Donation_Energy_ev	-1.4425
PM7_Electrophilicity_ev	2.047601473136915
OPENEYE_Name	(7~{S})-7-hydroxyoxepan-2-one
SMILES	C1(=O)CCCCC(O1)O
Canonical_SMILES	O[C@@H]1CCCCC(=O)O1
InChI	1/C6H10O3/c7-5-3-1-2-4-6(8)9-5/h5,7H,1-4H2
InChI_3D	1S/C6H10O3/c7-5-3-1-2-4-6(8)9-5/h5,7H,1-4H2/t5-/m0/s1
AuxInfo	1/0/N:4,3,5,2,6,1,9,7,8/rA:19cCCCCCCOOOHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s1s6;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s9;/rC:-.3849,1.7722,0;-.6197,.7929,0;;1.0058,-.0072,0;1.6419,.7688,0;1.4246,1.748,0;-1.1591,2.4051,0;.5218,2.194,0;1.6556,2.721,0;-.9354,.4052,0;-1.0679,1.0146,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;2.0942,.9819,0;1.9493,.3745,0;1.9246,1.7443,0;1.2921,3.0642,0;
Duplicates	ChEBI17075_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17075_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17075_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17075_s0.sdf