CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10575 (4757)

Formula C₉H₁₆O₂

MW 156.22

InChIKey OALYTRUKMRCXNH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 2.2723

PSA 26.3

MR 44.548

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.83307

PM7_Total_Energy_ev -1912.90483

PM7_Electronic_Energy_ev -10315.2065

PM7_Dipole_Debye 4.80799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.613

PM7_LUMO_Energy_ev 0.998

PM7_COSMO_Area_square_ang 213.2

PM7_COSMO_Volue_cubic_ang 211.36

PM7_Electron_Affinity_ev -0.998

PM7_Ionization_Energy_ev 10.613

PM7_Energy_Gap_ev 11.611

PM7_Global_Hardness_ev 5.8055

PM7_Global_Softness_ev 0.17225045215743692

PM7_Chemical_Potential_ev -4.8075

PM7_Electronigativity_ev 4.8075

PM7_Back_Donation_Energy_ev -1.451375

PM7_Electrophilicity_ev 1.9905310696753078

OPENEYE_Name (5~{S})-5-pentyltetrahydrofuran-2-one

SMILES C1(=O)CCC(O1)CCCCC

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

InChI 1/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3

InChI_3D 1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3/t8-/m0/s1

AuxInfo 1/0/N:5,7,9,8,6,3,2,4,1,10,11/rA:27cCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s5;s6;s7s8;d1;s1s4;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;4.1936,5.9284,0;2.1899,2.4664,0;3.6927,5.0629,0;2.6908,3.3319,0;3.1918,4.1974,0;-1.2577,1.2604,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;4.6263,5.6779,0;3.7609,6.1788,0;4.4441,6.3611,0;1.7572,2.7169,0;2.6227,2.216,0;3.2599,5.3134,0;4.1254,4.8124,0;2.2581,3.5824,0;3.1236,3.0814,0;2.759,4.4479,0;3.6245,3.9469,0;

Duplicates ChEBI10575

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10575.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10575.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10575.sdf

Formula	C₉H₁₆O₂
MW	156.22
InChIKey	OALYTRUKMRCXNH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	2.2723
PSA	26.3
MR	44.548
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.83307
PM7_Total_Energy_ev	-1912.90483
PM7_Electronic_Energy_ev	-10315.2065
PM7_Dipole_Debye	4.80799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.613
PM7_LUMO_Energy_ev	0.998
PM7_COSMO_Area_square_ang	213.2
PM7_COSMO_Volue_cubic_ang	211.36
PM7_Electron_Affinity_ev	-0.998
PM7_Ionization_Energy_ev	10.613
PM7_Energy_Gap_ev	11.611
PM7_Global_Hardness_ev	5.8055
PM7_Global_Softness_ev	0.17225045215743692
PM7_Chemical_Potential_ev	-4.8075
PM7_Electronigativity_ev	4.8075
PM7_Back_Donation_Energy_ev	-1.451375
PM7_Electrophilicity_ev	1.9905310696753078
OPENEYE_Name	(5~{S})-5-pentyltetrahydrofuran-2-one
SMILES	C1(=O)CCC(O1)CCCCC
Canonical_SMILES	CCCCC[C@H]1CCC(=O)O1
InChI	1/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3
InChI_3D	1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3/t8-/m0/s1
AuxInfo	1/0/N:5,7,9,8,6,3,2,4,1,10,11/rA:27cCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s5;s6;s7s8;d1;s1s4;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;4.1936,5.9284,0;2.1899,2.4664,0;3.6927,5.0629,0;2.6908,3.3319,0;3.1918,4.1974,0;-1.2577,1.2604,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;4.6263,5.6779,0;3.7609,6.1788,0;4.4441,6.3611,0;1.7572,2.7169,0;2.6227,2.216,0;3.2599,5.3134,0;4.1254,4.8124,0;2.2581,3.5824,0;3.1236,3.0814,0;2.759,4.4479,0;3.6245,3.9469,0;
Duplicates	ChEBI10575
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10575.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10575.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10575.sdf