CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187972_s0 (102336)

Formula C₁₈H₃₂O₂

MW 280.45

InChIKey MFJQEKNPFKHQHP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 14

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 5.92

logP 5.5592

PSA 26.3

MR 87.337

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.52988

PM7_Total_Energy_ev -3234.85061

PM7_Electronic_Energy_ev -23577.32187

PM7_Dipole_Debye 5.05501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.841

PM7_LUMO_Energy_ev 0.959

PM7_COSMO_Area_square_ang 383.46

PM7_COSMO_Volue_cubic_ang 404.52

PM7_Electron_Affinity_ev -0.959

PM7_Ionization_Energy_ev 9.841

PM7_Energy_Gap_ev 10.8

PM7_Global_Hardness_ev 5.4

PM7_Global_Softness_ev 0.18518518518518517

PM7_Chemical_Potential_ev -4.441

PM7_Electronigativity_ev 4.441

PM7_Back_Donation_Energy_ev -1.35

PM7_Electrophilicity_ev 1.8261556481481482

OPENEYE_Name (5~{R})-5-[(~{E})-tetradec-5-enyl]tetrahydrofuran-2-one

SMILES C1(=O)CCC(O1)CCCCC=CCCCCCCCC

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

InChI 1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(19)20-17/h9-10,17H,2-8,11-16H2,1H3

InChI_3D 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(19)20-17/h9-10,17H,2-8,11-16H2,1H3/b10-9+/t17-/m1/s1

AuxInfo 1/0/N:7,11,15,17,18,16,13,9,3,2,8,12,14,10,5,4,6,1,19,20/rA:52cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s1;s4;s5;;s2;s3;s6;s7;s8;s9;s10s12;s11;s13;s15;s16s17;d1;s1s6;s2;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.3065,.9518,0;4.1936,5.9284,0;3.6945,6.7949,0;;1.0015,0,0;1.3133,.9518,0;7.7019,13.7189,0;3.6927,5.0629,0;4.1954,7.6604,0;2.1899,2.4664,0;7.201,12.8534,0;3.1918,4.1974,0;4.6964,8.5259,0;2.6908,3.3319,0;6.7001,11.9879,0;5.1973,9.3914,0;6.1991,11.1224,0;5.6982,10.2569,0;-1.2577,1.2604,0;.5008,1.5426,0;4.6936,5.9279,0;3.1945,6.7955,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;8.1346,13.4684,0;7.2691,13.9693,0;7.9524,14.1516,0;4.1254,4.8124,0;3.2599,5.3134,0;4.6282,7.41,0;3.7627,7.9109,0;1.7572,2.7169,0;2.6227,2.216,0;6.7682,13.1039,0;7.6337,12.6029,0;3.6245,3.9469,0;2.759,4.4479,0;5.1291,8.2755,0;4.2636,8.7764,0;2.2581,3.5824,0;3.1236,3.0814,0;6.2673,12.2384,0;7.1328,11.7374,0;5.63,9.141,0;4.7645,9.6419,0;5.7664,11.3729,0;6.6319,10.8719,0;6.131,10.0065,0;5.2655,10.5074,0;

Duplicates ChEBI187972_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187972_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187972_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187972_s0.sdf

Formula	C₁₈H₃₂O₂
MW	280.45
InChIKey	MFJQEKNPFKHQHP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	14
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	5.92
logP	5.5592
PSA	26.3
MR	87.337
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.52988
PM7_Total_Energy_ev	-3234.85061
PM7_Electronic_Energy_ev	-23577.32187
PM7_Dipole_Debye	5.05501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.841
PM7_LUMO_Energy_ev	0.959
PM7_COSMO_Area_square_ang	383.46
PM7_COSMO_Volue_cubic_ang	404.52
PM7_Electron_Affinity_ev	-0.959
PM7_Ionization_Energy_ev	9.841
PM7_Energy_Gap_ev	10.8
PM7_Global_Hardness_ev	5.4
PM7_Global_Softness_ev	0.18518518518518517
PM7_Chemical_Potential_ev	-4.441
PM7_Electronigativity_ev	4.441
PM7_Back_Donation_Energy_ev	-1.35
PM7_Electrophilicity_ev	1.8261556481481482
OPENEYE_Name	(5~{R})-5-[(~{E})-tetradec-5-enyl]tetrahydrofuran-2-one
SMILES	C1(=O)CCC(O1)CCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=C/CCCC[C@@H]1CCC(=O)O1
InChI	1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(19)20-17/h9-10,17H,2-8,11-16H2,1H3
InChI_3D	1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(19)20-17/h9-10,17H,2-8,11-16H2,1H3/b10-9+/t17-/m1/s1
AuxInfo	1/0/N:7,11,15,17,18,16,13,9,3,2,8,12,14,10,5,4,6,1,19,20/rA:52cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s1;s4;s5;;s2;s3;s6;s7;s8;s9;s10s12;s11;s13;s15;s16s17;d1;s1s6;s2;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.3065,.9518,0;4.1936,5.9284,0;3.6945,6.7949,0;;1.0015,0,0;1.3133,.9518,0;7.7019,13.7189,0;3.6927,5.0629,0;4.1954,7.6604,0;2.1899,2.4664,0;7.201,12.8534,0;3.1918,4.1974,0;4.6964,8.5259,0;2.6908,3.3319,0;6.7001,11.9879,0;5.1973,9.3914,0;6.1991,11.1224,0;5.6982,10.2569,0;-1.2577,1.2604,0;.5008,1.5426,0;4.6936,5.9279,0;3.1945,6.7955,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;8.1346,13.4684,0;7.2691,13.9693,0;7.9524,14.1516,0;4.1254,4.8124,0;3.2599,5.3134,0;4.6282,7.41,0;3.7627,7.9109,0;1.7572,2.7169,0;2.6227,2.216,0;6.7682,13.1039,0;7.6337,12.6029,0;3.6245,3.9469,0;2.759,4.4479,0;5.1291,8.2755,0;4.2636,8.7764,0;2.2581,3.5824,0;3.1236,3.0814,0;6.2673,12.2384,0;7.1328,11.7374,0;5.63,9.141,0;4.7645,9.6419,0;5.7664,11.3729,0;6.6319,10.8719,0;6.131,10.0065,0;5.2655,10.5074,0;
Duplicates	ChEBI187972_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187972_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187972_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187972_s0.sdf