CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180324 (96194)

Formula C₁₁H₂₀O₃

MW 200.28

InChIKey BCVDPRNPUNARHZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 2

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 2.4

logP 2.0233

PSA 46.53

MR 55.3238

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.00639

PM7_Total_Energy_ev -2508.05537

PM7_Electronic_Energy_ev -14913.38404

PM7_Dipole_Debye 4.64138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.681

PM7_LUMO_Energy_ev 0.777

PM7_COSMO_Area_square_ang 259.78

PM7_COSMO_Volue_cubic_ang 266.83

PM7_Electron_Affinity_ev -0.777

PM7_Ionization_Energy_ev 10.681

PM7_Energy_Gap_ev 11.458

PM7_Global_Hardness_ev 5.729

PM7_Global_Softness_ev 0.17455053237912377

PM7_Chemical_Potential_ev -4.952

PM7_Electronigativity_ev 4.952

PM7_Back_Donation_Energy_ev -1.43225

PM7_Electrophilicity_ev 2.140190609181358

OPENEYE_Name (5~{R})-5-[(1~{R})-1-hydroxyheptyl]tetrahydrofuran-2-one

SMILES C1(=O)CCC(O1)C(CCCCCC)O

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

InChI 1/C11H20O3/c1-2-3-4-5-6-9(12)10-7-8-11(13)14-10/h9-10,12H,2-8H2,1H3

InChI_3D 1S/C11H20O3/c1-2-3-4-5-6-9(12)10-7-8-11(13)14-10/h9-10,12H,2-8H2,1H3/t9-,10-/m1/s1

AuxInfo 1/0/N:5,6,7,8,9,10,3,2,11,4,1,14,12,13/rA:34cCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s5;s6;s7;s8;s9;s4s10;d1;s1s4;s11;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;5.1954,7.6594,0;4.6945,6.7939,0;4.1936,5.9284,0;3.6927,5.0629,0;3.1918,4.1974,0;2.6908,3.3319,0;2.1899,2.4664,0;-1.2577,1.2604,0;.5008,1.5426,0;3.0554,1.9655,0;.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;4.2618,7.0443,0;5.1273,6.5434,0;3.7609,6.1788,0;4.6263,5.6779,0;3.2599,5.3134,0;4.1254,4.8124,0;2.759,4.4479,0;3.6245,3.9469,0;2.2581,3.5824,0;3.1236,3.0814,0;1.7572,2.7169,0;3.0549,1.4655,0;

Duplicates ChEBI180324;ChEBI180325

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180324.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180324.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180324.sdf

Formula	C₁₁H₂₀O₃
MW	200.28
InChIKey	BCVDPRNPUNARHZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	2
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	2.4
logP	2.0233
PSA	46.53
MR	55.3238
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.00639
PM7_Total_Energy_ev	-2508.05537
PM7_Electronic_Energy_ev	-14913.38404
PM7_Dipole_Debye	4.64138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.681
PM7_LUMO_Energy_ev	0.777
PM7_COSMO_Area_square_ang	259.78
PM7_COSMO_Volue_cubic_ang	266.83
PM7_Electron_Affinity_ev	-0.777
PM7_Ionization_Energy_ev	10.681
PM7_Energy_Gap_ev	11.458
PM7_Global_Hardness_ev	5.729
PM7_Global_Softness_ev	0.17455053237912377
PM7_Chemical_Potential_ev	-4.952
PM7_Electronigativity_ev	4.952
PM7_Back_Donation_Energy_ev	-1.43225
PM7_Electrophilicity_ev	2.140190609181358
OPENEYE_Name	(5~{R})-5-[(1~{R})-1-hydroxyheptyl]tetrahydrofuran-2-one
SMILES	C1(=O)CCC(O1)C(CCCCCC)O
Canonical_SMILES	CCCCCC[C@H]([C@H]1CCC(=O)O1)O
InChI	1/C11H20O3/c1-2-3-4-5-6-9(12)10-7-8-11(13)14-10/h9-10,12H,2-8H2,1H3
InChI_3D	1S/C11H20O3/c1-2-3-4-5-6-9(12)10-7-8-11(13)14-10/h9-10,12H,2-8H2,1H3/t9-,10-/m1/s1
AuxInfo	1/0/N:5,6,7,8,9,10,3,2,11,4,1,14,12,13/rA:34cCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s5;s6;s7;s8;s9;s4s10;d1;s1s4;s11;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;5.1954,7.6594,0;4.6945,6.7939,0;4.1936,5.9284,0;3.6927,5.0629,0;3.1918,4.1974,0;2.6908,3.3319,0;2.1899,2.4664,0;-1.2577,1.2604,0;.5008,1.5426,0;3.0554,1.9655,0;.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;4.2618,7.0443,0;5.1273,6.5434,0;3.7609,6.1788,0;4.6263,5.6779,0;3.2599,5.3134,0;4.1254,4.8124,0;2.759,4.4479,0;3.6245,3.9469,0;2.2581,3.5824,0;3.1236,3.0814,0;1.7572,2.7169,0;3.0549,1.4655,0;
Duplicates	ChEBI180324;ChEBI180325
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180324.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180324.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180324.sdf