CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180244 (96133)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey IFYYFLINQYPWGJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 6

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 3.03

logP 2.6624

PSA 26.3

MR 49.355

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.82904

PM7_Total_Energy_ev -2062.86549

PM7_Electronic_Energy_ev -11607.05117

PM7_Dipole_Debye 4.77503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.613

PM7_LUMO_Energy_ev 0.998

PM7_COSMO_Area_square_ang 233.36

PM7_COSMO_Volue_cubic_ang 235.86

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~{R})-5-hexyltetrahydrofuran-2-one

SMILES C1(=O)CCC(O1)CCCCCC

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

InChI 1/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3

InChI_3D 1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3/t9-/m1/s1

AuxInfo 1/0/N:5,7,9,10,8,6,3,2,4,1,11,12/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s5;s6;s7;s8s9;d1;s1s4;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;4.6945,6.7939,0;2.1899,2.4664,0;4.1936,5.9284,0;2.6908,3.3319,0;3.6927,5.0629,0;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;5.1273,6.5434,0;4.2618,7.0443,0;4.945,7.2266,0;1.7572,2.7169,0;2.6227,2.216,0;3.7609,6.1788,0;4.6263,5.6779,0;2.2581,3.5824,0;3.1236,3.0814,0;3.2599,5.3134,0;4.1254,4.8124,0;2.759,4.4479,0;3.6245,3.9469,0;

Duplicates ChEBI180244

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180244.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180244.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180244.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	IFYYFLINQYPWGJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	6
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	3.03
logP	2.6624
PSA	26.3
MR	49.355
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.82904
PM7_Total_Energy_ev	-2062.86549
PM7_Electronic_Energy_ev	-11607.05117
PM7_Dipole_Debye	4.77503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.613
PM7_LUMO_Energy_ev	0.998
PM7_COSMO_Area_square_ang	233.36
PM7_COSMO_Volue_cubic_ang	235.86
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~{R})-5-hexyltetrahydrofuran-2-one
SMILES	C1(=O)CCC(O1)CCCCCC
Canonical_SMILES	CCCCCC[C@@H]1CCC(=O)O1
InChI	1/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3
InChI_3D	1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3/t9-/m1/s1
AuxInfo	1/0/N:5,7,9,10,8,6,3,2,4,1,11,12/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s5;s6;s7;s8s9;d1;s1s4;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;4.6945,6.7939,0;2.1899,2.4664,0;4.1936,5.9284,0;2.6908,3.3319,0;3.6927,5.0629,0;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;5.1273,6.5434,0;4.2618,7.0443,0;4.945,7.2266,0;1.7572,2.7169,0;2.6227,2.216,0;3.7609,6.1788,0;4.6263,5.6779,0;2.2581,3.5824,0;3.1236,3.0814,0;3.2599,5.3134,0;4.1254,4.8124,0;2.759,4.4479,0;3.6245,3.9469,0;
Duplicates	ChEBI180244
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180244.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180244.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180244.sdf