CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34751_s0 (11227)

Formula C₂₂H₃₄O₅

MW 378.51

InChIKey XAFFULPVQSAGOV-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 -214.53934

PM7_Total_Energy_ev -4637.52213

PM7_Electronic_Energy_ev -41111.56033

PM7_Dipole_Debye 3.84928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.662

PM7_LUMO_Energy_ev 0.512

PM7_COSMO_Area_square_ang 392.54

PM7_COSMO_Volue_cubic_ang 522.12

PM7_Electron_Affinity_ev -0.512

PM7_Ionization_Energy_ev 9.662

PM7_Energy_Gap_ev 10.174

PM7_Global_Hardness_ev 5.087

PM7_Global_Softness_ev 0.19657951641438962

PM7_Chemical_Potential_ev -4.575

PM7_Electronigativity_ev 4.575

PM7_Back_Donation_Energy_ev -1.27175

PM7_Electrophilicity_ev 2.057266070375467

OPENEYE_Name (~{E},4~{R})-6-[(1~{S},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(2~{Z},5~{Z},8~{Z})-undeca-2,5,8-trienyl]cyclopentyl]-4-hydroxy-hex-5-enoic acid

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

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

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

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

AuxInfo 1/1/N:15,19,8,6,17,4,3,16,5,7,18,2,21,1,20,10,22,12,11,14,13,9,27,26,25,23,24/E:(26,27)/F:15,19,8,6,17,4,3,16,5,7,18,2,21,1,20,10,22,12,11,14,13,9,27,26,25,24,23/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;w5;w6;;;s1;s11;s10s11;s10s12;;s3s5;s4s6;s7s12;s8s15;s9;s20;s2s21;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;-1.3186,-5.3115,0;-2.1281,-5.8986,0;-1.5259,-3.3223,0;-1.9208,-7.8878,0;-.7164,-2.7352,0;-2.7304,-8.4749,0;5.9301,-2.1556,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;-2.5231,-10.4641,0;-1.4223,-4.3169,0;-2.0245,-6.8932,0;-.82,-1.7406,0;-2.6267,-9.4695,0;4.9523,-1.9462,0;3.9744,-1.7368,0;2.9966,-1.5274,0;6.6003,-1.4135,0;6.2377,-3.1071,0;1.1882,2.4666,0;-2.9071,.2411,0;2.7872,-2.5052,0;2.0463,.0046,0;1.6836,-1.689,0;-.862,-5.5153,0;-2.5847,-5.6948,0;-1.9825,-3.1185,0;-1.4643,-8.0916,0;-.2598,-2.939,0;-3.187,-8.2711,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;-2.0258,-10.4123,0;-3.0204,-10.5159,0;-2.4713,-10.9614,0;-1.9196,-4.3687,0;-.9249,-4.265,0;-1.5272,-6.8413,0;-2.5218,-6.945,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;-2.1294,-9.4176,0;-3.124,-9.5213,0;5.057,-1.4573,0;4.8476,-2.4351,0;4.0791,-1.2479,0;3.8697,-2.2257,0;3.1013,-1.0385,0;6.7266,-3.2118,0;1.6882,2.4661,0;-3.3114,.5353,0;2.3114,-2.659,0;

Duplicates ChEBI34751_s0;ChEBI186463

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34751_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34751_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34751_s0.sdf

Formula	C₂₂H₃₄O₅
MW	378.51
InChIKey	XAFFULPVQSAGOV-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	-214.53934
PM7_Total_Energy_ev	-4637.52213
PM7_Electronic_Energy_ev	-41111.56033
PM7_Dipole_Debye	3.84928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.662
PM7_LUMO_Energy_ev	0.512
PM7_COSMO_Area_square_ang	392.54
PM7_COSMO_Volue_cubic_ang	522.12
PM7_Electron_Affinity_ev	-0.512
PM7_Ionization_Energy_ev	9.662
PM7_Energy_Gap_ev	10.174
PM7_Global_Hardness_ev	5.087
PM7_Global_Softness_ev	0.19657951641438962
PM7_Chemical_Potential_ev	-4.575
PM7_Electronigativity_ev	4.575
PM7_Back_Donation_Energy_ev	-1.27175
PM7_Electrophilicity_ev	2.057266070375467
OPENEYE_Name	(~{E},4~{R})-6-[(1~{S},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(2~{Z},5~{Z},8~{Z})-undeca-2,5,8-trienyl]cyclopentyl]-4-hydroxy-hex-5-enoic acid
SMILES	C(=CC(CCC(=O)O)O)C1C(C(CC1O)O)CC=CCC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC[C@H]1[C@H](O)C[C@@H]([C@H]1/C=C/[C@@H](CCC(=O)O)O)O
InChI	1/C22H34O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H34O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17-,18+,19-,20+,21-/m0/s1
AuxInfo	1/1/N:15,19,8,6,17,4,3,16,5,7,18,2,21,1,20,10,22,12,11,14,13,9,27,26,25,23,24/E:(26,27)/F:15,19,8,6,17,4,3,16,5,7,18,2,21,1,20,10,22,12,11,14,13,9,27,26,25,24,23/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;w5;w6;;;s1;s11;s10s11;s10s12;;s3s5;s4s6;s7s12;s8s15;s9;s20;s2s21;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;-1.3186,-5.3115,0;-2.1281,-5.8986,0;-1.5259,-3.3223,0;-1.9208,-7.8878,0;-.7164,-2.7352,0;-2.7304,-8.4749,0;5.9301,-2.1556,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;-2.5231,-10.4641,0;-1.4223,-4.3169,0;-2.0245,-6.8932,0;-.82,-1.7406,0;-2.6267,-9.4695,0;4.9523,-1.9462,0;3.9744,-1.7368,0;2.9966,-1.5274,0;6.6003,-1.4135,0;6.2377,-3.1071,0;1.1882,2.4666,0;-2.9071,.2411,0;2.7872,-2.5052,0;2.0463,.0046,0;1.6836,-1.689,0;-.862,-5.5153,0;-2.5847,-5.6948,0;-1.9825,-3.1185,0;-1.4643,-8.0916,0;-.2598,-2.939,0;-3.187,-8.2711,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;-2.0258,-10.4123,0;-3.0204,-10.5159,0;-2.4713,-10.9614,0;-1.9196,-4.3687,0;-.9249,-4.265,0;-1.5272,-6.8413,0;-2.5218,-6.945,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;-2.1294,-9.4176,0;-3.124,-9.5213,0;5.057,-1.4573,0;4.8476,-2.4351,0;4.0791,-1.2479,0;3.8697,-2.2257,0;3.1013,-1.0385,0;6.7266,-3.2118,0;1.6882,2.4661,0;-3.3114,.5353,0;2.3114,-2.659,0;
Duplicates	ChEBI34751_s0;ChEBI186463
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34751_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34751_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34751_s0.sdf