CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184823 (99514)

Formula C₂₂H₃₀O₄

MW 358.48

InChIKey BMQKFEYQTUWADQ-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 14

Unbranched_Chain 8

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 4.3885

PSA 74.6

MR 106.518

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.23587

PM7_Total_Energy_ev -4287.16072

PM7_Electronic_Energy_ev -36638.52472

PM7_Dipole_Debye 2.88613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.812

PM7_LUMO_Energy_ev -0.342

PM7_COSMO_Area_square_ang 373.06

PM7_COSMO_Volue_cubic_ang 494.89

PM7_Electron_Affinity_ev 0.342

PM7_Ionization_Energy_ev 9.812

PM7_Energy_Gap_ev 9.47

PM7_Global_Hardness_ev 4.735

PM7_Global_Softness_ev 0.21119324181626187

PM7_Chemical_Potential_ev -5.077

PM7_Electronigativity_ev 5.077

PM7_Back_Donation_Energy_ev -1.18375

PM7_Electrophilicity_ev 2.7218510031678984

OPENEYE_Name (~{Z})-6-[(1~{R},2~{R})-2-[(1~{E},3~{R},5~{Z},8~{Z})-3-hydroxyundeca-1,5,8-trienyl]-5-oxo-cyclopent-3-en-1-yl]hex-4-enoic acid

SMILES C1=CC(C(C1=O)CC=CCCC(=O)O)C=CC(CC=CCC=CCC)O

Canonical_SMILES CC/C=CC/C=CC[C@H](/C=C/[C@@H]1C=CC(=O)[C@@H]1C/C=CCCC(=O)O)O

InChI 1/C22H30O4/c1-2-3-4-5-6-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-7-10-13-22(25)26/h3-4,6-9,14-20,23H,2,5,10-13H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H30O4/c1-2-3-4-5-6-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-7-10-13-22(25)26/h3-4,6-9,14-20,23H,2,5,10-13H2,1H3,(H,25,26)/b4-3-,8-6-,9-7-,16-14+/t18-,19-,20-/m1/s1

AuxInfo 1/1/N:15,18,9,6,16,7,11,10,8,19,20,17,21,4,2,5,1,13,22,14,3,12,26,23,24,25/E:(25,26)/F:15,18,9,6,16,7,11,10,8,19,20,17,21,4,2,5,1,13,22,14,3,12,26,23,25,24/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;;;w6;w7;w8;;s2s4;s3s13;;s6s7;s8s14;s9s15;s11;s10;s12s19;s5s20;d3;d12;s12;s22;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;/rC:;1.0014,0,0;-.3065,.9519,0;2.1896,2.4666,0;3.1896,2.4656,0;5.1949,7.6597,0;4.1931,5.9286,0;-1.3438,3.5823,0;6.1949,7.6587,0;4.6922,5.0621,0;-1.0369,4.534,0;-3.0491,6.7591,0;1.3131,.9519,0;.5007,1.5426,0;7.1966,9.3897,0;4.694,6.7942,0;-.6731,2.8406,0;6.6957,8.5242,0;-1.7076,5.2757,0;4.1914,4.1966,0;-2.3783,6.0174,0;3.6905,3.3311,0;-1.2577,1.2606,0;-2.7421,7.7108,0;-4.0268,6.5491,0;4.556,2.8302,0;-.2944,-.4041,0;1.2948,-.4048,0;1.9401,2.8998,0;3.4392,2.0323,0;4.9453,8.093,0;3.6931,5.9292,0;-1.8327,3.4773,0;6.4444,7.2254,0;5.1922,5.0616,0;-.548,4.639,0;1.7695,.7478,0;.8349,1.9145,0;6.7638,9.6402,0;7.6294,9.1393,0;7.447,9.8225,0;5.1268,6.5437,0;4.2612,7.0446,0;-.3022,3.1759,0;-1.0439,2.5052,0;6.263,8.7746,0;7.1285,8.2738,0;-2.0784,4.9403,0;-1.3367,5.6111,0;3.7586,4.447,0;4.6241,3.9462,0;-2.0075,6.3528,0;-2.7492,5.682,0;3.2577,3.5815,0;-4.3621,6.9199,0;4.5555,2.3302,0;

Duplicates ChEBI184823

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184823.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184823.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184823.sdf

Formula	C₂₂H₃₀O₄
MW	358.48
InChIKey	BMQKFEYQTUWADQ-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	14
Unbranched_Chain	8
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	4.3885
PSA	74.6
MR	106.518
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.23587
PM7_Total_Energy_ev	-4287.16072
PM7_Electronic_Energy_ev	-36638.52472
PM7_Dipole_Debye	2.88613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.812
PM7_LUMO_Energy_ev	-0.342
PM7_COSMO_Area_square_ang	373.06
PM7_COSMO_Volue_cubic_ang	494.89
PM7_Electron_Affinity_ev	0.342
PM7_Ionization_Energy_ev	9.812
PM7_Energy_Gap_ev	9.47
PM7_Global_Hardness_ev	4.735
PM7_Global_Softness_ev	0.21119324181626187
PM7_Chemical_Potential_ev	-5.077
PM7_Electronigativity_ev	5.077
PM7_Back_Donation_Energy_ev	-1.18375
PM7_Electrophilicity_ev	2.7218510031678984
OPENEYE_Name	(~{Z})-6-[(1~{R},2~{R})-2-[(1~{E},3~{R},5~{Z},8~{Z})-3-hydroxyundeca-1,5,8-trienyl]-5-oxo-cyclopent-3-en-1-yl]hex-4-enoic acid
SMILES	C1=CC(C(C1=O)CC=CCCC(=O)O)C=CC(CC=CCC=CCC)O
Canonical_SMILES	CC/C=CC/C=CC[C@H](/C=C/[C@@H]1C=CC(=O)[C@@H]1C/C=CCCC(=O)O)O
InChI	1/C22H30O4/c1-2-3-4-5-6-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-7-10-13-22(25)26/h3-4,6-9,14-20,23H,2,5,10-13H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H30O4/c1-2-3-4-5-6-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-7-10-13-22(25)26/h3-4,6-9,14-20,23H,2,5,10-13H2,1H3,(H,25,26)/b4-3-,8-6-,9-7-,16-14+/t18-,19-,20-/m1/s1
AuxInfo	1/1/N:15,18,9,6,16,7,11,10,8,19,20,17,21,4,2,5,1,13,22,14,3,12,26,23,24,25/E:(25,26)/F:15,18,9,6,16,7,11,10,8,19,20,17,21,4,2,5,1,13,22,14,3,12,26,23,25,24/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;;;w6;w7;w8;;s2s4;s3s13;;s6s7;s8s14;s9s15;s11;s10;s12s19;s5s20;d3;d12;s12;s22;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;/rC:;1.0014,0,0;-.3065,.9519,0;2.1896,2.4666,0;3.1896,2.4656,0;5.1949,7.6597,0;4.1931,5.9286,0;-1.3438,3.5823,0;6.1949,7.6587,0;4.6922,5.0621,0;-1.0369,4.534,0;-3.0491,6.7591,0;1.3131,.9519,0;.5007,1.5426,0;7.1966,9.3897,0;4.694,6.7942,0;-.6731,2.8406,0;6.6957,8.5242,0;-1.7076,5.2757,0;4.1914,4.1966,0;-2.3783,6.0174,0;3.6905,3.3311,0;-1.2577,1.2606,0;-2.7421,7.7108,0;-4.0268,6.5491,0;4.556,2.8302,0;-.2944,-.4041,0;1.2948,-.4048,0;1.9401,2.8998,0;3.4392,2.0323,0;4.9453,8.093,0;3.6931,5.9292,0;-1.8327,3.4773,0;6.4444,7.2254,0;5.1922,5.0616,0;-.548,4.639,0;1.7695,.7478,0;.8349,1.9145,0;6.7638,9.6402,0;7.6294,9.1393,0;7.447,9.8225,0;5.1268,6.5437,0;4.2612,7.0446,0;-.3022,3.1759,0;-1.0439,2.5052,0;6.263,8.7746,0;7.1285,8.2738,0;-2.0784,4.9403,0;-1.3367,5.6111,0;3.7586,4.447,0;4.6241,3.9462,0;-2.0075,6.3528,0;-2.7492,5.682,0;3.2577,3.5815,0;-4.3621,6.9199,0;4.5555,2.3302,0;
Duplicates	ChEBI184823
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184823.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184823.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184823.sdf