CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179820_s0 (95755)

Formula C₁₆H₃₀O₂

MW 254.41

InChIKey ZMJKQSSFLIFELJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 11

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 1

XLogP3 0

XLogP 6

logP 5.003

PSA 26.3

MR 78.197

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.44564

PM7_Total_Energy_ev -2962.64475

PM7_Electronic_Energy_ev -20272.09213

PM7_Dipole_Debye 4.93496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.31

PM7_LUMO_Energy_ev 1.021

PM7_COSMO_Area_square_ang 349.17

PM7_COSMO_Volue_cubic_ang 362.7

PM7_Electron_Affinity_ev -1.021

PM7_Ionization_Energy_ev 10.31

PM7_Energy_Gap_ev 11.331

PM7_Global_Hardness_ev 5.6655

PM7_Global_Softness_ev 0.17650692789691996

PM7_Chemical_Potential_ev -4.6445

PM7_Electronigativity_ev 4.6445

PM7_Back_Donation_Energy_ev -1.416375

PM7_Electrophilicity_ev 1.9037490292118966

OPENEYE_Name (6~{S})-6-undecyltetrahydropyran-2-one

SMILES C1(=O)CCCC(O1)CCCCCCCCCCC

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

InChI 1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16(17)18-15/h15H,2-14H2,1H3

InChI_3D 1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16(17)18-15/h15H,2-14H2,1H3/t15-/m0/s1

AuxInfo 1/0/N:6,8,10,12,14,16,15,13,11,9,3,7,4,2,5,1,17,18/rA:48cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;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;s14;s14;s15;s15;s16;s16;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.6704,11.8244,0;1.2132,2.441,0;4.3246,10.8861,0;1.5589,3.3794,0;3.9789,9.9478,0;1.9046,4.3177,0;3.6332,9.0094,0;2.2504,5.2561,0;3.2875,8.0711,0;2.5961,6.1944,0;2.9418,7.1327,0;-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;4.2012,11.9973,0;5.1395,11.6516,0;4.8432,12.2936,0;1.6824,2.2682,0;.744,2.6139,0;4.7938,10.7132,0;3.8555,11.059,0;2.0281,3.2065,0;1.0898,3.5522,0;4.4481,9.7749,0;3.5098,10.1206,0;2.3738,4.1449,0;1.4355,4.4906,0;4.1024,8.8366,0;3.164,9.1823,0;1.7812,5.4289,0;2.7195,5.0832,0;3.7567,7.8982,0;2.8183,8.2439,0;2.1269,6.3673,0;3.0652,6.0215,0;3.411,6.9599,0;2.4726,7.3056,0;

Duplicates ChEBI179820_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179820_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179820_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179820_s0.sdf

Formula	C₁₆H₃₀O₂
MW	254.41
InChIKey	ZMJKQSSFLIFELJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	11
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	1
XLogP3	0
XLogP	6
logP	5.003
PSA	26.3
MR	78.197
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.44564
PM7_Total_Energy_ev	-2962.64475
PM7_Electronic_Energy_ev	-20272.09213
PM7_Dipole_Debye	4.93496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.31
PM7_LUMO_Energy_ev	1.021
PM7_COSMO_Area_square_ang	349.17
PM7_COSMO_Volue_cubic_ang	362.7
PM7_Electron_Affinity_ev	-1.021
PM7_Ionization_Energy_ev	10.31
PM7_Energy_Gap_ev	11.331
PM7_Global_Hardness_ev	5.6655
PM7_Global_Softness_ev	0.17650692789691996
PM7_Chemical_Potential_ev	-4.6445
PM7_Electronigativity_ev	4.6445
PM7_Back_Donation_Energy_ev	-1.416375
PM7_Electrophilicity_ev	1.9037490292118966
OPENEYE_Name	(6~{S})-6-undecyltetrahydropyran-2-one
SMILES	C1(=O)CCCC(O1)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCC[C@H]1CCCC(=O)O1
InChI	1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16(17)18-15/h15H,2-14H2,1H3
InChI_3D	1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16(17)18-15/h15H,2-14H2,1H3/t15-/m0/s1
AuxInfo	1/0/N:6,8,10,12,14,16,15,13,11,9,3,7,4,2,5,1,17,18/rA:48cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;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;s14;s14;s15;s15;s16;s16;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.6704,11.8244,0;1.2132,2.441,0;4.3246,10.8861,0;1.5589,3.3794,0;3.9789,9.9478,0;1.9046,4.3177,0;3.6332,9.0094,0;2.2504,5.2561,0;3.2875,8.0711,0;2.5961,6.1944,0;2.9418,7.1327,0;-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;4.2012,11.9973,0;5.1395,11.6516,0;4.8432,12.2936,0;1.6824,2.2682,0;.744,2.6139,0;4.7938,10.7132,0;3.8555,11.059,0;2.0281,3.2065,0;1.0898,3.5522,0;4.4481,9.7749,0;3.5098,10.1206,0;2.3738,4.1449,0;1.4355,4.4906,0;4.1024,8.8366,0;3.164,9.1823,0;1.7812,5.4289,0;2.7195,5.0832,0;3.7567,7.8982,0;2.8183,8.2439,0;2.1269,6.3673,0;3.0652,6.0215,0;3.411,6.9599,0;2.4726,7.3056,0;
Duplicates	ChEBI179820_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179820_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179820_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179820_s0.sdf