CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188758 (103051)

Formula C₁₉H₃₂O₃

MW 308.46

InChIKey MTXAAHDAKIGAJG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 13

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.42

logP 5.4775

PSA 43.37

MR 92.344

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.57653

PM7_Total_Energy_ev -3652.61268

PM7_Electronic_Energy_ev -26202.20308

PM7_Dipole_Debye 4.72451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.897

PM7_LUMO_Energy_ev -1.612

PM7_COSMO_Area_square_ang 402.45

PM7_COSMO_Volue_cubic_ang 431.56

PM7_Electron_Affinity_ev 1.612

PM7_Ionization_Energy_ev 10.897

PM7_Energy_Gap_ev 9.285

PM7_Global_Hardness_ev 4.6425

PM7_Global_Softness_ev 0.2154011847065159

PM7_Chemical_Potential_ev -6.2545

PM7_Electronigativity_ev 6.2545

PM7_Back_Donation_Energy_ev -1.160625

PM7_Electrophilicity_ev 4.213114728056004

OPENEYE_Name 3-methyl-4-tetradecyl-furan-2,5-dione

SMILES C1(=C(C(=O)OC1=O)CCCCCCCCCCCCCC)C

Canonical_SMILES CCCCCCCCCCCCCCC1=C(C)C(=O)OC1=O

InChI 1/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-16(2)18(20)22-19(17)21/h3-15H2,1-2H3

InChI_3D 1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-16(2)18(20)22-19(17)21/h3-15H2,1-2H3

AuxInfo 1/0/N:6,5,8,10,12,14,16,18,19,17,15,13,11,9,7,1,2,3,4,20,21,22/rA:54nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s1;;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;d3;d4;s3s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;9.2168,-11.3362,0;1.5883,-.8097,0;8.63,-10.5264,0;2.1751,-1.6195,0;8.0432,-9.7167,0;2.7619,-2.4292,0;7.4564,-8.907,0;3.3487,-3.2389,0;6.8696,-8.0973,0;3.9355,-4.0486,0;6.2828,-7.2875,0;4.5224,-4.8584,0;5.696,-6.4778,0;5.1092,-5.6681,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5008,1.5426,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;9.6217,-11.0428,0;8.812,-11.6296,0;9.5102,-11.741,0;1.9932,-.5163,0;1.1834,-1.1031,0;8.2251,-10.8198,0;9.0349,-10.233,0;2.58,-1.326,0;1.7703,-1.9129,0;8.4481,-9.4233,0;7.6383,-10.0101,0;3.1668,-2.1358,0;2.3571,-2.7226,0;7.0515,-9.2004,0;7.8613,-8.6136,0;3.7536,-2.9455,0;2.9439,-3.5323,0;6.4647,-8.3907,0;7.2744,-7.8039,0;4.3404,-3.7552,0;3.5307,-4.342,0;5.8779,-7.5809,0;6.6876,-6.9941,0;4.9272,-4.565,0;4.1175,-5.1518,0;5.2911,-6.7712,0;6.1008,-6.1844,0;5.514,-5.3747,0;4.7043,-5.9615,0;

Duplicates ChEBI188758

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188758.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188758.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188758.sdf

Formula	C₁₉H₃₂O₃
MW	308.46
InChIKey	MTXAAHDAKIGAJG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	13
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.42
logP	5.4775
PSA	43.37
MR	92.344
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.57653
PM7_Total_Energy_ev	-3652.61268
PM7_Electronic_Energy_ev	-26202.20308
PM7_Dipole_Debye	4.72451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.897
PM7_LUMO_Energy_ev	-1.612
PM7_COSMO_Area_square_ang	402.45
PM7_COSMO_Volue_cubic_ang	431.56
PM7_Electron_Affinity_ev	1.612
PM7_Ionization_Energy_ev	10.897
PM7_Energy_Gap_ev	9.285
PM7_Global_Hardness_ev	4.6425
PM7_Global_Softness_ev	0.2154011847065159
PM7_Chemical_Potential_ev	-6.2545
PM7_Electronigativity_ev	6.2545
PM7_Back_Donation_Energy_ev	-1.160625
PM7_Electrophilicity_ev	4.213114728056004
OPENEYE_Name	3-methyl-4-tetradecyl-furan-2,5-dione
SMILES	C1(=C(C(=O)OC1=O)CCCCCCCCCCCCCC)C
Canonical_SMILES	CCCCCCCCCCCCCCC1=C(C)C(=O)OC1=O
InChI	1/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-16(2)18(20)22-19(17)21/h3-15H2,1-2H3
InChI_3D	1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-16(2)18(20)22-19(17)21/h3-15H2,1-2H3
AuxInfo	1/0/N:6,5,8,10,12,14,16,18,19,17,15,13,11,9,7,1,2,3,4,20,21,22/rA:54nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s1;;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;d3;d4;s3s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;9.2168,-11.3362,0;1.5883,-.8097,0;8.63,-10.5264,0;2.1751,-1.6195,0;8.0432,-9.7167,0;2.7619,-2.4292,0;7.4564,-8.907,0;3.3487,-3.2389,0;6.8696,-8.0973,0;3.9355,-4.0486,0;6.2828,-7.2875,0;4.5224,-4.8584,0;5.696,-6.4778,0;5.1092,-5.6681,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5008,1.5426,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;9.6217,-11.0428,0;8.812,-11.6296,0;9.5102,-11.741,0;1.9932,-.5163,0;1.1834,-1.1031,0;8.2251,-10.8198,0;9.0349,-10.233,0;2.58,-1.326,0;1.7703,-1.9129,0;8.4481,-9.4233,0;7.6383,-10.0101,0;3.1668,-2.1358,0;2.3571,-2.7226,0;7.0515,-9.2004,0;7.8613,-8.6136,0;3.7536,-2.9455,0;2.9439,-3.5323,0;6.4647,-8.3907,0;7.2744,-7.8039,0;4.3404,-3.7552,0;3.5307,-4.342,0;5.8779,-7.5809,0;6.6876,-6.9941,0;4.9272,-4.565,0;4.1175,-5.1518,0;5.2911,-6.7712,0;6.1008,-6.1844,0;5.514,-5.3747,0;4.7043,-5.9615,0;
Duplicates	ChEBI188758
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188758.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188758.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188758.sdf