CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185516 (100140)

Formula C₂₂H₃₄O₅

MW 378.51

InChIKey BGXODHLJNXZNNX-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 16

Unbranched_Chain 11

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 3.3751

PSA 97.99

MR 109.115

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.56183

PM7_Total_Energy_ev -4637.44582

PM7_Electronic_Energy_ev -41669.88909

PM7_Dipole_Debye 5.30785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.6

PM7_LUMO_Energy_ev 0.464

PM7_COSMO_Area_square_ang 385.11

PM7_COSMO_Volue_cubic_ang 518.39

PM7_Electron_Affinity_ev -0.464

PM7_Ionization_Energy_ev 9.6

PM7_Energy_Gap_ev 10.064

PM7_Global_Hardness_ev 5.032

PM7_Global_Softness_ev 0.1987281399046105

PM7_Chemical_Potential_ev -4.568

PM7_Electronigativity_ev 4.568

PM7_Back_Donation_Energy_ev -1.258

PM7_Electrophilicity_ev 2.0733926868044517

OPENEYE_Name (4~{Z},7~{Z},10~{Z},13~{S},14~{E})-15-[(1~{R},2~{S},3~{S},5~{R})-2-ethyl-3,5-dihydroxy-cyclopentyl]-13-hydroxy-pentadeca-4,7,10,14-tetraenoic acid

SMILES C(=CC(CC=CCC=CCC=CCCC(=O)O)O)C1C(C(CC1O)O)CC

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

InChI 1/C22H34O5/c1-2-18-19(21(25)16-20(18)24)15-14-17(23)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H34O5/c1-2-18-19(21(25)16-20(18)24)15-14-17(23)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18-,19+,20-,21+/m0/s1

AuxInfo 1/1/N:15,21,3,4,16,17,5,6,7,8,18,19,20,2,1,10,22,12,11,14,13,9,27,26,25,23,24/E:(26,27)/F:15,21,3,4,16,17,5,6,7,8,18,19,20,2,1,10,22,12,11,14,13,9,27,26,25,24,23/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;w5;w6;;;s1;s11;s10s11;s10s12;;s3s5;s4s6;s7;s8;s9s18;s12s15;s2s19;d9;s9;s13;s14;s22;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;s26;s27;/rC:1.7112,-.3665,0;2.0188,-1.318,0;8.2484,-.8808,0;7.5782,-1.6229,0;10.2041,-1.2996,0;5.6225,-1.2041,0;10.8744,-.5574,0;4.9523,-1.9462,0;13.8078,-1.1856,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;-.7164,-2.7352,0;9.2263,-1.0902,0;6.6003,-1.4135,0;11.8522,-.7668,0;3.9744,-1.7368,0;12.83,-.9762,0;-.82,-1.7406,0;2.9966,-1.5274,0;14.4781,-.4435,0;14.1154,-2.1372,0;1.1882,2.4666,0;-2.9071,.2411,0;2.7872,-2.5052,0;2.0463,.0046,0;1.6836,-1.689,0;8.0947,-.405,0;7.732,-2.0986,0;10.3579,-1.7753,0;5.4687,-.7283,0;10.7206,-.0817,0;5.106,-2.422,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;-.2191,-2.6834,0;-1.2137,-2.787,0;-.6645,-3.2325,0;9.1216,-1.5791,0;9.331,-.6012,0;6.7051,-.9246,0;6.4956,-1.9024,0;11.7475,-1.2558,0;11.9569,-.2779,0;4.0791,-1.2479,0;3.8697,-2.2257,0;12.9347,-.4873,0;12.7253,-1.4652,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;3.1013,-1.0385,0;14.6043,-2.2419,0;1.6882,2.4661,0;-3.3114,.5353,0;2.3114,-2.659,0;

Duplicates ChEBI185516

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185516.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185516.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185516.sdf

Formula	C₂₂H₃₄O₅
MW	378.51
InChIKey	BGXODHLJNXZNNX-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	16
Unbranched_Chain	11
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	3.3751
PSA	97.99
MR	109.115
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.56183
PM7_Total_Energy_ev	-4637.44582
PM7_Electronic_Energy_ev	-41669.88909
PM7_Dipole_Debye	5.30785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.6
PM7_LUMO_Energy_ev	0.464
PM7_COSMO_Area_square_ang	385.11
PM7_COSMO_Volue_cubic_ang	518.39
PM7_Electron_Affinity_ev	-0.464
PM7_Ionization_Energy_ev	9.6
PM7_Energy_Gap_ev	10.064
PM7_Global_Hardness_ev	5.032
PM7_Global_Softness_ev	0.1987281399046105
PM7_Chemical_Potential_ev	-4.568
PM7_Electronigativity_ev	4.568
PM7_Back_Donation_Energy_ev	-1.258
PM7_Electrophilicity_ev	2.0733926868044517
OPENEYE_Name	(4~{Z},7~{Z},10~{Z},13~{S},14~{E})-15-[(1~{R},2~{S},3~{S},5~{R})-2-ethyl-3,5-dihydroxy-cyclopentyl]-13-hydroxy-pentadeca-4,7,10,14-tetraenoic acid
SMILES	C(=CC(CC=CCC=CCC=CCCC(=O)O)O)C1C(C(CC1O)O)CC
Canonical_SMILES	CC[C@@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/[C@H](C/C=CC/C=CC/C=CCCC(=O)O)O)O
InChI	1/C22H34O5/c1-2-18-19(21(25)16-20(18)24)15-14-17(23)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H34O5/c1-2-18-19(21(25)16-20(18)24)15-14-17(23)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18-,19+,20-,21+/m0/s1
AuxInfo	1/1/N:15,21,3,4,16,17,5,6,7,8,18,19,20,2,1,10,22,12,11,14,13,9,27,26,25,23,24/E:(26,27)/F:15,21,3,4,16,17,5,6,7,8,18,19,20,2,1,10,22,12,11,14,13,9,27,26,25,24,23/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;w5;w6;;;s1;s11;s10s11;s10s12;;s3s5;s4s6;s7;s8;s9s18;s12s15;s2s19;d9;s9;s13;s14;s22;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;s26;s27;/rC:1.7112,-.3665,0;2.0188,-1.318,0;8.2484,-.8808,0;7.5782,-1.6229,0;10.2041,-1.2996,0;5.6225,-1.2041,0;10.8744,-.5574,0;4.9523,-1.9462,0;13.8078,-1.1856,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;-.7164,-2.7352,0;9.2263,-1.0902,0;6.6003,-1.4135,0;11.8522,-.7668,0;3.9744,-1.7368,0;12.83,-.9762,0;-.82,-1.7406,0;2.9966,-1.5274,0;14.4781,-.4435,0;14.1154,-2.1372,0;1.1882,2.4666,0;-2.9071,.2411,0;2.7872,-2.5052,0;2.0463,.0046,0;1.6836,-1.689,0;8.0947,-.405,0;7.732,-2.0986,0;10.3579,-1.7753,0;5.4687,-.7283,0;10.7206,-.0817,0;5.106,-2.422,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;-.2191,-2.6834,0;-1.2137,-2.787,0;-.6645,-3.2325,0;9.1216,-1.5791,0;9.331,-.6012,0;6.7051,-.9246,0;6.4956,-1.9024,0;11.7475,-1.2558,0;11.9569,-.2779,0;4.0791,-1.2479,0;3.8697,-2.2257,0;12.9347,-.4873,0;12.7253,-1.4652,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;3.1013,-1.0385,0;14.6043,-2.2419,0;1.6882,2.4661,0;-3.3114,.5353,0;2.3114,-2.659,0;
Duplicates	ChEBI185516
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185516.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185516.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185516.sdf