CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193463_s0 (106802)

Formula C₂₂H₃₄O₅

MW 378.51

InChIKey DNRXFBURLSLQSW-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 -211.44633

PM7_Total_Energy_ev -4637.45477

PM7_Electronic_Energy_ev -41297.0524

PM7_Dipole_Debye 1.71959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.551

PM7_LUMO_Energy_ev 0.704

PM7_COSMO_Area_square_ang 393.2

PM7_COSMO_Volue_cubic_ang 520.33

PM7_Electron_Affinity_ev -0.704

PM7_Ionization_Energy_ev 9.551

PM7_Energy_Gap_ev 10.255

PM7_Global_Hardness_ev 5.1275

PM7_Global_Softness_ev 0.19502681618722575

PM7_Chemical_Potential_ev -4.4235

PM7_Electronigativity_ev 4.4235

PM7_Back_Donation_Energy_ev -1.281875

PM7_Electrophilicity_ev 1.908079205265724

OPENEYE_Name 3-[(1~{R},2~{S},3~{R},5~{R})-3,5-dihydroxy-2-[(1~{E},3~{S},5~{Z},8~{Z},11~{Z})-3-hydroxytetradeca-1,5,8,11-tetraenyl]cyclopentyl]propanoic acid

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

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

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

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

AuxInfo 1/1/N:15,18,7,5,16,3,4,17,6,8,19,2,1,21,20,10,22,11,12,13,14,9,27,25,26,23,24/E:(26,27)/F:15,18,7,5,16,3,4,17,6,8,19,2,1,21,20,10,22,11,12,13,14,9,27,25,26,24,23/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;w5;w6;;;s1;s11;s10s11;s10s12;;s3s5;s4s6;s7s15;s8;s9;s12s20;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;-.6127,-3.7298,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;12.83,-.9762,0;9.2263,-1.0902,0;6.6003,-1.4135,0;11.8522,-.7668,0;3.9744,-1.7368,0;-.7164,-2.7352,0;-.82,-1.7406,0;2.9966,-1.5274,0;-1.4223,-4.3169,0;.3005,-4.1373,0;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;12.7253,-1.4652,0;13.3189,-1.0809,0;12.9347,-.4873,0;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;-1.2137,-2.787,0;-.2191,-2.6834,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;3.1013,-1.0385,0;.3523,-4.6347,0;1.6882,2.4661,0;-3.3114,.5353,0;2.3114,-2.659,0;

Duplicates ChEBI193463_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193463_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193463_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193463_s0.sdf

Formula	C₂₂H₃₄O₅
MW	378.51
InChIKey	DNRXFBURLSLQSW-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	-211.44633
PM7_Total_Energy_ev	-4637.45477
PM7_Electronic_Energy_ev	-41297.0524
PM7_Dipole_Debye	1.71959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.551
PM7_LUMO_Energy_ev	0.704
PM7_COSMO_Area_square_ang	393.2
PM7_COSMO_Volue_cubic_ang	520.33
PM7_Electron_Affinity_ev	-0.704
PM7_Ionization_Energy_ev	9.551
PM7_Energy_Gap_ev	10.255
PM7_Global_Hardness_ev	5.1275
PM7_Global_Softness_ev	0.19502681618722575
PM7_Chemical_Potential_ev	-4.4235
PM7_Electronigativity_ev	4.4235
PM7_Back_Donation_Energy_ev	-1.281875
PM7_Electrophilicity_ev	1.908079205265724
OPENEYE_Name	3-[(1~{R},2~{S},3~{R},5~{R})-3,5-dihydroxy-2-[(1~{E},3~{S},5~{Z},8~{Z},11~{Z})-3-hydroxytetradeca-1,5,8,11-tetraenyl]cyclopentyl]propanoic acid
SMILES	C(=CC(CC=CCC=CCC=CCC)O)C1C(C(CC1O)O)CCC(=O)O
Canonical_SMILES	CC/C=CC/C=CC/C=CC[C@@H](/C=C/[C@@H]1[C@H](O)C[C@H]([C@@H]1CCC(=O)O)O)O
InChI	1/C22H34O5/c1-2-3-4-5-6-7-8-9-10-11-17(23)12-13-18-19(14-15-22(26)27)21(25)16-20(18)24/h3-4,6-7,9-10,12-13,17-21,23-25H,2,5,8,11,14-16H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H34O5/c1-2-3-4-5-6-7-8-9-10-11-17(23)12-13-18-19(14-15-22(26)27)21(25)16-20(18)24/h3-4,6-7,9-10,12-13,17-21,23-25H,2,5,8,11,14-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,13-12+/t17-,18-,19+,20+,21+/m0/s1
AuxInfo	1/1/N:15,18,7,5,16,3,4,17,6,8,19,2,1,21,20,10,22,11,12,13,14,9,27,25,26,23,24/E:(26,27)/F:15,18,7,5,16,3,4,17,6,8,19,2,1,21,20,10,22,11,12,13,14,9,27,25,26,24,23/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;w5;w6;;;s1;s11;s10s11;s10s12;;s3s5;s4s6;s7s15;s8;s9;s12s20;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;-.6127,-3.7298,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;12.83,-.9762,0;9.2263,-1.0902,0;6.6003,-1.4135,0;11.8522,-.7668,0;3.9744,-1.7368,0;-.7164,-2.7352,0;-.82,-1.7406,0;2.9966,-1.5274,0;-1.4223,-4.3169,0;.3005,-4.1373,0;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;12.7253,-1.4652,0;13.3189,-1.0809,0;12.9347,-.4873,0;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;-1.2137,-2.787,0;-.2191,-2.6834,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;3.1013,-1.0385,0;.3523,-4.6347,0;1.6882,2.4661,0;-3.3114,.5353,0;2.3114,-2.659,0;
Duplicates	ChEBI193463_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193463_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193463_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193463_s0.sdf