CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10580 (4761)

Formula C₁₁H₂₀O₂

MW 184.28

InChIKey PHXATPHONSXBIL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 7

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 3.53

logP 3.0525

PSA 26.3

MR 54.162

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.84183

PM7_Total_Energy_ev -2212.82695

PM7_Electronic_Energy_ev -12924.05894

PM7_Dipole_Debye 4.79646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.614

PM7_LUMO_Energy_ev 0.997

PM7_COSMO_Area_square_ang 253.4

PM7_COSMO_Volue_cubic_ang 255.35

PM7_Electron_Affinity_ev -0.997

PM7_Ionization_Energy_ev 10.614

PM7_Energy_Gap_ev 11.611

PM7_Global_Hardness_ev 5.8055

PM7_Global_Softness_ev 0.17225045215743692

PM7_Chemical_Potential_ev -4.8085

PM7_Electronigativity_ev 4.8085

PM7_Back_Donation_Energy_ev -1.451375

PM7_Electrophilicity_ev 1.991359249849281

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

SMILES C1(=O)CCC(O1)CCCCCCC

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

InChI 1/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3

InChI_3D 1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1

AuxInfo 1/0/N:5,7,9,11,10,8,6,3,2,4,1,12,13/rA:33cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s5;s6;s7;s8;s9s10;d1;s1s4;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;5.1954,7.6594,0;2.1899,2.4664,0;4.6945,6.7939,0;2.6908,3.3319,0;4.1936,5.9284,0;3.1918,4.1974,0;3.6927,5.0629,0;-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;5.6282,7.4089,0;4.7627,7.9098,0;5.4459,8.0921,0;1.7572,2.7169,0;2.6227,2.216,0;4.2618,7.0443,0;5.1273,6.5434,0;2.2581,3.5824,0;3.1236,3.0814,0;3.7609,6.1788,0;4.6263,5.6779,0;3.6245,3.9469,0;2.759,4.4479,0;3.2599,5.3134,0;4.1254,4.8124,0;

Duplicates ChEBI10580;ChEBI89362_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10580.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10580.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10580.sdf

Formula	C₁₁H₂₀O₂
MW	184.28
InChIKey	PHXATPHONSXBIL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	7
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	3.53
logP	3.0525
PSA	26.3
MR	54.162
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.84183
PM7_Total_Energy_ev	-2212.82695
PM7_Electronic_Energy_ev	-12924.05894
PM7_Dipole_Debye	4.79646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.614
PM7_LUMO_Energy_ev	0.997
PM7_COSMO_Area_square_ang	253.4
PM7_COSMO_Volue_cubic_ang	255.35
PM7_Electron_Affinity_ev	-0.997
PM7_Ionization_Energy_ev	10.614
PM7_Energy_Gap_ev	11.611
PM7_Global_Hardness_ev	5.8055
PM7_Global_Softness_ev	0.17225045215743692
PM7_Chemical_Potential_ev	-4.8085
PM7_Electronigativity_ev	4.8085
PM7_Back_Donation_Energy_ev	-1.451375
PM7_Electrophilicity_ev	1.991359249849281
OPENEYE_Name	(5~{S})-5-heptyltetrahydrofuran-2-one
SMILES	C1(=O)CCC(O1)CCCCCCC
Canonical_SMILES	CCCCCCC[C@H]1CCC(=O)O1
InChI	1/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3
InChI_3D	1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1
AuxInfo	1/0/N:5,7,9,11,10,8,6,3,2,4,1,12,13/rA:33cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s5;s6;s7;s8;s9s10;d1;s1s4;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;5.1954,7.6594,0;2.1899,2.4664,0;4.6945,6.7939,0;2.6908,3.3319,0;4.1936,5.9284,0;3.1918,4.1974,0;3.6927,5.0629,0;-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;5.6282,7.4089,0;4.7627,7.9098,0;5.4459,8.0921,0;1.7572,2.7169,0;2.6227,2.216,0;4.2618,7.0443,0;5.1273,6.5434,0;2.2581,3.5824,0;3.1236,3.0814,0;3.7609,6.1788,0;4.6263,5.6779,0;3.6245,3.9469,0;2.759,4.4479,0;3.2599,5.3134,0;4.1254,4.8124,0;
Duplicates	ChEBI10580;ChEBI89362_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10580.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10580.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10580.sdf