CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183496_s0 (98313)

Formula C₁₃H₂₄O₂

MW 212.33

InChIKey RZZLMGATMUAJPX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 8

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 4.52

logP 3.8327

PSA 26.3

MR 63.776

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.46881

PM7_Total_Energy_ev -2512.76295

PM7_Electronic_Energy_ev -15981.54865

PM7_Dipole_Debye 4.91002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.309

PM7_LUMO_Energy_ev 1.022

PM7_COSMO_Area_square_ang 289.28

PM7_COSMO_Volue_cubic_ang 298.52

PM7_Electron_Affinity_ev -1.022

PM7_Ionization_Energy_ev 10.309

PM7_Energy_Gap_ev 11.331

PM7_Global_Hardness_ev 5.6655

PM7_Global_Softness_ev 0.17650692789691996

PM7_Chemical_Potential_ev -4.6435

PM7_Electronigativity_ev 4.6435

PM7_Back_Donation_Energy_ev -1.416375

PM7_Electrophilicity_ev 1.9029293310387432

OPENEYE_Name (6~{R})-6-octyltetrahydropyran-2-one

SMILES C1(=O)CCCC(O1)CCCCCCCC

Canonical_SMILES CCCCCCCC[C@@H]1CCCC(=O)O1

InChI 1/C13H24O2/c1-2-3-4-5-6-7-9-12-10-8-11-13(14)15-12/h12H,2-11H2,1H3

InChI_3D 1S/C13H24O2/c1-2-3-4-5-6-7-9-12-10-8-11-13(14)15-12/h12H,2-11H2,1H3/t12-/m1/s1

AuxInfo 1/0/N:6,8,10,12,13,11,9,3,7,4,2,5,1,14,15/rA:39cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s5;s6;s7;s8;s9;s10;s11s12;d1;s1s5;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.4851,8.4291,0;1.4725,3.1448,0;3.5468,8.7748,0;1.8182,4.0831,0;3.2011,7.8365,0;2.1639,5.0215,0;2.8554,6.8982,0;2.5096,5.9598,0;-1.735,2.0001,0;0,2.0104,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;4.658,8.8983,0;4.3123,7.96,0;4.9543,8.2563,0;1.9417,2.9719,0;1.0033,3.3177,0;3.7196,9.244,0;3.0776,8.9477,0;2.2874,3.9103,0;1.349,4.256,0;3.6702,7.6636,0;2.7319,8.0094,0;2.6331,4.8486,0;1.6948,5.1943,0;3.3245,6.7253,0;2.3862,7.071,0;2.9788,5.787,0;2.0405,6.1327,0;

Duplicates ChEBI183496_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183496_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183496_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183496_s0.sdf

Formula	C₁₃H₂₄O₂
MW	212.33
InChIKey	RZZLMGATMUAJPX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	8
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	4.52
logP	3.8327
PSA	26.3
MR	63.776
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.46881
PM7_Total_Energy_ev	-2512.76295
PM7_Electronic_Energy_ev	-15981.54865
PM7_Dipole_Debye	4.91002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.309
PM7_LUMO_Energy_ev	1.022
PM7_COSMO_Area_square_ang	289.28
PM7_COSMO_Volue_cubic_ang	298.52
PM7_Electron_Affinity_ev	-1.022
PM7_Ionization_Energy_ev	10.309
PM7_Energy_Gap_ev	11.331
PM7_Global_Hardness_ev	5.6655
PM7_Global_Softness_ev	0.17650692789691996
PM7_Chemical_Potential_ev	-4.6435
PM7_Electronigativity_ev	4.6435
PM7_Back_Donation_Energy_ev	-1.416375
PM7_Electrophilicity_ev	1.9029293310387432
OPENEYE_Name	(6~{R})-6-octyltetrahydropyran-2-one
SMILES	C1(=O)CCCC(O1)CCCCCCCC
Canonical_SMILES	CCCCCCCC[C@@H]1CCCC(=O)O1
InChI	1/C13H24O2/c1-2-3-4-5-6-7-9-12-10-8-11-13(14)15-12/h12H,2-11H2,1H3
InChI_3D	1S/C13H24O2/c1-2-3-4-5-6-7-9-12-10-8-11-13(14)15-12/h12H,2-11H2,1H3/t12-/m1/s1
AuxInfo	1/0/N:6,8,10,12,13,11,9,3,7,4,2,5,1,14,15/rA:39cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s5;s6;s7;s8;s9;s10;s11s12;d1;s1s5;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.4851,8.4291,0;1.4725,3.1448,0;3.5468,8.7748,0;1.8182,4.0831,0;3.2011,7.8365,0;2.1639,5.0215,0;2.8554,6.8982,0;2.5096,5.9598,0;-1.735,2.0001,0;0,2.0104,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;4.658,8.8983,0;4.3123,7.96,0;4.9543,8.2563,0;1.9417,2.9719,0;1.0033,3.3177,0;3.7196,9.244,0;3.0776,8.9477,0;2.2874,3.9103,0;1.349,4.256,0;3.6702,7.6636,0;2.7319,8.0094,0;2.6331,4.8486,0;1.6948,5.1943,0;3.3245,6.7253,0;2.3862,7.071,0;2.9788,5.787,0;2.0405,6.1327,0;
Duplicates	ChEBI183496_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183496_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183496_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183496_s0.sdf