CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34752_s0 (11228)

Formula C₂₂H₃₄O₅

MW 378.51

InChIKey HLOKCEDYFAXGRQ-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 8

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 0.96

logP 3.3751

PSA 97.99

MR 109.115

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.08758

PM7_Total_Energy_ev -4637.32716

PM7_Electronic_Energy_ev -40929.63249

PM7_Dipole_Debye 4.235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.469

PM7_LUMO_Energy_ev 0.525

PM7_COSMO_Area_square_ang 394.23

PM7_COSMO_Volue_cubic_ang 520.16

PM7_Electron_Affinity_ev -0.525

PM7_Ionization_Energy_ev 9.469

PM7_Energy_Gap_ev 9.994

PM7_Global_Hardness_ev 4.997

PM7_Global_Softness_ev 0.20012007204322593

PM7_Chemical_Potential_ev -4.472

PM7_Electronigativity_ev 4.472

PM7_Back_Donation_Energy_ev -1.24925

PM7_Electrophilicity_ev 2.001079047428457

OPENEYE_Name (4~{Z},7~{R},8~{E})-9-[(1~{S},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(2~{Z},5~{Z})-octa-2,5-dienyl]cyclopentyl]-7-hydroxy-nona-4,8-dienoic acid

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

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

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

InChI_3D 1S/C22H34O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-7-,9-6-,15-14+/t17-,18-,19+,20-,21+/m1/s1

AuxInfo 1/1/N:15,18,6,4,16,3,7,8,5,19,20,17,21,2,1,10,22,12,11,14,13,9,27,26,25,23,24/E:(26,27)/F:15,18,6,4,16,3,7,8,5,19,20,17,21,2,1,10,22,12,11,14,13,9,27,26,25,24,23/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;s1;s11;s10s11;s10s12;;s3s4;s5s12;s6s15;s7;s8;s9s19;s2s20;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;-1.5259,-3.3223,0;-1.3186,-5.3115,0;-.7164,-2.7352,0;-.4054,-5.719,0;5.6225,-1.2041,0;4.9523,-1.9462,0;8.556,-1.8323,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;-.1981,-7.7083,0;-1.4223,-4.3169,0;-.82,-1.7406,0;-.3018,-6.7136,0;6.6003,-1.4135,0;3.9744,-1.7368,0;7.5782,-1.6229,0;2.9966,-1.5274,0;9.2263,-1.0902,0;8.8636,-2.7838,0;1.1882,2.4666,0;-2.9071,.2411,0;2.7872,-2.5052,0;2.0463,.0046,0;1.6836,-1.689,0;-1.9825,-3.1185,0;-1.7234,-5.605,0;-.2598,-2.939,0;-.0007,-5.4255,0;5.4687,-.7283,0;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;-.6954,-7.7601,0;.2992,-7.6564,0;-.1463,-8.2056,0;-1.9196,-4.3687,0;-.9249,-4.265,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;-.7991,-6.7655,0;.1955,-6.6618,0;6.4956,-1.9024,0;6.7051,-.9246,0;4.0791,-1.2479,0;3.8697,-2.2257,0;7.6829,-1.134,0;7.4735,-2.1118,0;3.1013,-1.0385,0;9.3525,-2.8885,0;1.6882,2.4661,0;-3.3114,.5353,0;2.3114,-2.659,0;

Duplicates ChEBI34752_s0;ChEBI187065

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34752_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34752_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34752_s0.sdf

Formula	C₂₂H₃₄O₅
MW	378.51
InChIKey	HLOKCEDYFAXGRQ-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	8
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	0.96
logP	3.3751
PSA	97.99
MR	109.115
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.08758
PM7_Total_Energy_ev	-4637.32716
PM7_Electronic_Energy_ev	-40929.63249
PM7_Dipole_Debye	4.235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.469
PM7_LUMO_Energy_ev	0.525
PM7_COSMO_Area_square_ang	394.23
PM7_COSMO_Volue_cubic_ang	520.16
PM7_Electron_Affinity_ev	-0.525
PM7_Ionization_Energy_ev	9.469
PM7_Energy_Gap_ev	9.994
PM7_Global_Hardness_ev	4.997
PM7_Global_Softness_ev	0.20012007204322593
PM7_Chemical_Potential_ev	-4.472
PM7_Electronigativity_ev	4.472
PM7_Back_Donation_Energy_ev	-1.24925
PM7_Electrophilicity_ev	2.001079047428457
OPENEYE_Name	(4~{Z},7~{R},8~{E})-9-[(1~{S},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(2~{Z},5~{Z})-octa-2,5-dienyl]cyclopentyl]-7-hydroxy-nona-4,8-dienoic acid
SMILES	C(=CC(CC=CCCC(=O)O)O)C1C(C(CC1O)O)CC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC[C@H]1[C@H](O)C[C@@H]([C@H]1/C=C/[C@@H](C/C=CCCC(=O)O)O)O
InChI	1/C22H34O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H34O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-7-,9-6-,15-14+/t17-,18-,19+,20-,21+/m1/s1
AuxInfo	1/1/N:15,18,6,4,16,3,7,8,5,19,20,17,21,2,1,10,22,12,11,14,13,9,27,26,25,23,24/E:(26,27)/F:15,18,6,4,16,3,7,8,5,19,20,17,21,2,1,10,22,12,11,14,13,9,27,26,25,24,23/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;s1;s11;s10s11;s10s12;;s3s4;s5s12;s6s15;s7;s8;s9s19;s2s20;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;-1.5259,-3.3223,0;-1.3186,-5.3115,0;-.7164,-2.7352,0;-.4054,-5.719,0;5.6225,-1.2041,0;4.9523,-1.9462,0;8.556,-1.8323,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;-.1981,-7.7083,0;-1.4223,-4.3169,0;-.82,-1.7406,0;-.3018,-6.7136,0;6.6003,-1.4135,0;3.9744,-1.7368,0;7.5782,-1.6229,0;2.9966,-1.5274,0;9.2263,-1.0902,0;8.8636,-2.7838,0;1.1882,2.4666,0;-2.9071,.2411,0;2.7872,-2.5052,0;2.0463,.0046,0;1.6836,-1.689,0;-1.9825,-3.1185,0;-1.7234,-5.605,0;-.2598,-2.939,0;-.0007,-5.4255,0;5.4687,-.7283,0;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;-.6954,-7.7601,0;.2992,-7.6564,0;-.1463,-8.2056,0;-1.9196,-4.3687,0;-.9249,-4.265,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;-.7991,-6.7655,0;.1955,-6.6618,0;6.4956,-1.9024,0;6.7051,-.9246,0;4.0791,-1.2479,0;3.8697,-2.2257,0;7.6829,-1.134,0;7.4735,-2.1118,0;3.1013,-1.0385,0;9.3525,-2.8885,0;1.6882,2.4661,0;-3.3114,.5353,0;2.3114,-2.659,0;
Duplicates	ChEBI34752_s0;ChEBI187065
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34752_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34752_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34752_s0.sdf