CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193422 (106763)

Formula C₂₂H₃₀O₄

MW 358.48

InChIKey AEZQJXCVFMJSEE-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 11

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 2.66

logP 4.3885

PSA 74.6

MR 106.518

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.27841

PM7_Total_Energy_ev -4287.08114

PM7_Electronic_Energy_ev -35549.74966

PM7_Dipole_Debye 4.04213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.515

PM7_LUMO_Energy_ev -0.283

PM7_COSMO_Area_square_ang 396.96

PM7_COSMO_Volue_cubic_ang 499.54

PM7_Electron_Affinity_ev 0.283

PM7_Ionization_Energy_ev 9.515

PM7_Energy_Gap_ev 9.232

PM7_Global_Hardness_ev 4.616

PM7_Global_Softness_ev 0.21663778162911612

PM7_Chemical_Potential_ev -4.899

PM7_Electronigativity_ev 4.899

PM7_Back_Donation_Energy_ev -1.154

PM7_Electrophilicity_ev 2.5996751516464474

OPENEYE_Name 3-[(1~{S},5~{S})-5-[(1~{E},3~{R},5~{Z},8~{E},11~{Z})-3-hydroxytetradeca-1,5,8,11-tetraenyl]-4-oxo-cyclopent-2-en-1-yl]propanoic acid

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

Canonical_SMILES CC/C=CC/C=C/C/C=CC[C@H](/C=C/[C@H]1[C@@H](CCC(=O)O)C=CC1=O)O

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

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

AuxInfo 1/1/N:15,18,10,8,16,6,7,17,9,11,19,2,21,5,4,1,20,13,22,14,3,12,26,23,24,25/E:(25,26)/F:15,18,10,8,16,6,7,17,9,11,19,2,21,5,4,1,20,13,22,14,3,12,26,23,25,24/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;w6;;;w8;w9;;s2;s3s4s13;;s6s8;s7s9;s10s15;s11;s12;s13s20;s5s19;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;-.17,2.2843,0;.1369,3.236,0;-5.1721,6.5245,0;-4.1944,6.7345,0;-5.7861,4.621,0;-2.853,5.2511,0;-6.7638,4.411,0;-1.8753,5.4611,0;4.7364,-.579,0;1.3131,.9519,0;.5007,1.5426,0;-7.3777,2.5075,0;-5.4791,5.5727,0;-3.5237,5.9928,0;-7.0707,3.4593,0;-1.2045,4.7194,0;3.8235,-.1708,0;2.9106,.2375,0;-.5338,3.9777,0;-1.2577,1.2606,0;4.8393,-1.5737,0;5.5464,.0074,0;.2079,4.6485,0;-.2944,-.4041,0;1.2948,-.4048,0;-.6589,2.1793,0;.6258,3.341,0;-5.5075,6.8953,0;-4.041,7.2103,0;-5.4507,4.2502,0;-3.0065,4.7752,0;-7.0991,4.7818,0;-1.7218,5.937,0;1.5635,1.3847,0;.8349,1.9145,0;-6.9018,2.3541,0;-7.8535,2.661,0;-7.5312,2.0317,0;-5.0032,5.4193,0;-5.955,5.7262,0;-3.8946,5.6574,0;-3.1529,6.3282,0;-6.5949,3.3058,0;-7.5466,3.6127,0;-1.5754,4.384,0;-.8337,5.0548,0;3.6194,-.6272,0;4.0276,.2857,0;3.1148,.6939,0;2.7065,-.219,0;-.9047,3.6423,0;6.0028,-.1967,0;.6837,4.495,0;

Duplicates ChEBI193422

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193422.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193422.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193422.sdf

Formula	C₂₂H₃₀O₄
MW	358.48
InChIKey	AEZQJXCVFMJSEE-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	11
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	2.66
logP	4.3885
PSA	74.6
MR	106.518
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.27841
PM7_Total_Energy_ev	-4287.08114
PM7_Electronic_Energy_ev	-35549.74966
PM7_Dipole_Debye	4.04213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.515
PM7_LUMO_Energy_ev	-0.283
PM7_COSMO_Area_square_ang	396.96
PM7_COSMO_Volue_cubic_ang	499.54
PM7_Electron_Affinity_ev	0.283
PM7_Ionization_Energy_ev	9.515
PM7_Energy_Gap_ev	9.232
PM7_Global_Hardness_ev	4.616
PM7_Global_Softness_ev	0.21663778162911612
PM7_Chemical_Potential_ev	-4.899
PM7_Electronigativity_ev	4.899
PM7_Back_Donation_Energy_ev	-1.154
PM7_Electrophilicity_ev	2.5996751516464474
OPENEYE_Name	3-[(1~{S},5~{S})-5-[(1~{E},3~{R},5~{Z},8~{E},11~{Z})-3-hydroxytetradeca-1,5,8,11-tetraenyl]-4-oxo-cyclopent-2-en-1-yl]propanoic acid
SMILES	C1=CC(C(C1=O)C=CC(CC=CCC=CCC=CCC)O)CCC(=O)O
Canonical_SMILES	CC/C=CC/C=C/C/C=CC[C@H](/C=C/[C@H]1[C@@H](CCC(=O)O)C=CC1=O)O
InChI	1/C22H30O4/c1-2-3-4-5-6-7-8-9-10-11-19(23)14-15-20-18(12-16-21(20)24)13-17-22(25)26/h3-4,6-7,9-10,12,14-16,18-20,23H,2,5,8,11,13,17H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H30O4/c1-2-3-4-5-6-7-8-9-10-11-19(23)14-15-20-18(12-16-21(20)24)13-17-22(25)26/h3-4,6-7,9-10,12,14-16,18-20,23H,2,5,8,11,13,17H2,1H3,(H,25,26)/b4-3-,7-6+,10-9-,15-14+/t18-,19-,20+/m1/s1
AuxInfo	1/1/N:15,18,10,8,16,6,7,17,9,11,19,2,21,5,4,1,20,13,22,14,3,12,26,23,24,25/E:(25,26)/F:15,18,10,8,16,6,7,17,9,11,19,2,21,5,4,1,20,13,22,14,3,12,26,23,25,24/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;w6;;;w8;w9;;s2;s3s4s13;;s6s8;s7s9;s10s15;s11;s12;s13s20;s5s19;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;-.17,2.2843,0;.1369,3.236,0;-5.1721,6.5245,0;-4.1944,6.7345,0;-5.7861,4.621,0;-2.853,5.2511,0;-6.7638,4.411,0;-1.8753,5.4611,0;4.7364,-.579,0;1.3131,.9519,0;.5007,1.5426,0;-7.3777,2.5075,0;-5.4791,5.5727,0;-3.5237,5.9928,0;-7.0707,3.4593,0;-1.2045,4.7194,0;3.8235,-.1708,0;2.9106,.2375,0;-.5338,3.9777,0;-1.2577,1.2606,0;4.8393,-1.5737,0;5.5464,.0074,0;.2079,4.6485,0;-.2944,-.4041,0;1.2948,-.4048,0;-.6589,2.1793,0;.6258,3.341,0;-5.5075,6.8953,0;-4.041,7.2103,0;-5.4507,4.2502,0;-3.0065,4.7752,0;-7.0991,4.7818,0;-1.7218,5.937,0;1.5635,1.3847,0;.8349,1.9145,0;-6.9018,2.3541,0;-7.8535,2.661,0;-7.5312,2.0317,0;-5.0032,5.4193,0;-5.955,5.7262,0;-3.8946,5.6574,0;-3.1529,6.3282,0;-6.5949,3.3058,0;-7.5466,3.6127,0;-1.5754,4.384,0;-.8337,5.0548,0;3.6194,-.6272,0;4.0276,.2857,0;3.1148,.6939,0;2.7065,-.219,0;-.9047,3.6423,0;6.0028,-.1967,0;.6837,4.495,0;
Duplicates	ChEBI193422
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193422.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193422.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193422.sdf