CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31046_s0 (9084)

Formula C₆H₁₀O₃

MW 130.14

InChIKey HUFRMAUWIZDZIJ-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 0.29

logP 0.0744

PSA 46.53

MR 31.2888

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.4585

PM7_Total_Energy_ev -1758.07937

PM7_Electronic_Energy_ev -8290.83472

PM7_Dipole_Debye 4.95295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.712

PM7_LUMO_Energy_ev 0.607

PM7_COSMO_Area_square_ang 154.13

PM7_COSMO_Volue_cubic_ang 153.71

PM7_Electron_Affinity_ev -0.607

PM7_Ionization_Energy_ev 10.712

PM7_Energy_Gap_ev 11.319

PM7_Global_Hardness_ev 5.6595

PM7_Global_Softness_ev 0.17669405424507464

PM7_Chemical_Potential_ev -5.0525

PM7_Electronigativity_ev 5.0525

PM7_Back_Donation_Energy_ev -1.414875

PM7_Electrophilicity_ev 2.255301373796272

OPENEYE_Name (3~{S})-3-hydroxyoxepan-2-one

SMILES C1(=O)C(CCCCO1)O

Canonical_SMILES O=C1OCCCC[C@@H]1O

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

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

AuxInfo 1/0/N:2,3,4,5,6,1,9,7,8/rA:19cCCCCCCOOOHHHHHHHHHH/rB:;s2;s2;s3;s1s4;d1;s1s5;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s9;/rC:-1.3907,1.7794,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-2.1649,2.4123,0;-.484,2.2012,0;-2.7305,-.5569,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-3.2241,-.4774,0;

Duplicates ChEBI31046_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31046_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31046_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31046_s0.sdf

Formula	C₆H₁₀O₃
MW	130.14
InChIKey	HUFRMAUWIZDZIJ-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	0.29
logP	0.0744
PSA	46.53
MR	31.2888
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.4585
PM7_Total_Energy_ev	-1758.07937
PM7_Electronic_Energy_ev	-8290.83472
PM7_Dipole_Debye	4.95295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.712
PM7_LUMO_Energy_ev	0.607
PM7_COSMO_Area_square_ang	154.13
PM7_COSMO_Volue_cubic_ang	153.71
PM7_Electron_Affinity_ev	-0.607
PM7_Ionization_Energy_ev	10.712
PM7_Energy_Gap_ev	11.319
PM7_Global_Hardness_ev	5.6595
PM7_Global_Softness_ev	0.17669405424507464
PM7_Chemical_Potential_ev	-5.0525
PM7_Electronigativity_ev	5.0525
PM7_Back_Donation_Energy_ev	-1.414875
PM7_Electrophilicity_ev	2.255301373796272
OPENEYE_Name	(3~{S})-3-hydroxyoxepan-2-one
SMILES	C1(=O)C(CCCCO1)O
Canonical_SMILES	O=C1OCCCC[C@@H]1O
InChI	1/C6H10O3/c7-5-3-1-2-4-9-6(5)8/h5,7H,1-4H2
InChI_3D	1S/C6H10O3/c7-5-3-1-2-4-9-6(5)8/h5,7H,1-4H2/t5-/m0/s1
AuxInfo	1/0/N:2,3,4,5,6,1,9,7,8/rA:19cCCCCCCOOOHHHHHHHHHH/rB:;s2;s2;s3;s1s4;d1;s1s5;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s9;/rC:-1.3907,1.7794,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-2.1649,2.4123,0;-.484,2.2012,0;-2.7305,-.5569,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-3.2241,-.4774,0;
Duplicates	ChEBI31046_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31046_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31046_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31046_s0.sdf