CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185589 (100205)

Formula C₂₂H₃₄O₅

MW 378.51

InChIKey CJWASNYUTHNACM-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 -211.8324

PM7_Total_Energy_ev -4637.46225

PM7_Electronic_Energy_ev -40876.12273

PM7_Dipole_Debye 5.26566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.48

PM7_LUMO_Energy_ev 0.786

PM7_COSMO_Area_square_ang 400.76

PM7_COSMO_Volue_cubic_ang 518.91

PM7_Electron_Affinity_ev -0.786

PM7_Ionization_Energy_ev 9.48

PM7_Energy_Gap_ev 10.266

PM7_Global_Hardness_ev 5.133

PM7_Global_Softness_ev 0.1948178453146308

PM7_Chemical_Potential_ev -4.347

PM7_Electronigativity_ev 4.347

PM7_Back_Donation_Energy_ev -1.28325

PM7_Electrophilicity_ev 1.840678842781999

OPENEYE_Name (4~{Z},7~{Z},10~{Z})-12-[(1~{R},2~{S},3~{S},5~{R})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxypent-1-enyl]cyclopentyl]dodeca-4,7,10-trienoic acid

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

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

InChI 1/C22H34O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)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/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)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:15,21,4,3,17,16,6,5,8,7,19,18,20,2,1,10,22,12,11,14,13,9,27,26,25,23,24/E:(26,27)/F:15,21,4,3,17,16,6,5,8,7,19,18,20,2,1,10,22,12,11,14,13,9,27,26,25,24,23/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;w5;w6;;;s1;s11;s10s11;s10s12;;s3s5;s4s6;s7s12;s8;s9s19;s15;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:.9778,-.2094,0;1.2854,-1.1609,0;-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;-2.4194,-11.4587,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;3.4505,-.6019,0;-1.4223,-4.3169,0;-2.0245,-6.8932,0;-.82,-1.7406,0;-2.6267,-9.4695,0;-2.5231,-10.4641,0;3.2411,-1.5797,0;2.2632,-1.3703,0;-3.229,-12.0458,0;-1.5063,-11.8662,0;1.1882,2.4666,0;-2.9071,.2411,0;2.0538,-2.3482,0;1.313,.1617,0;.9503,-1.532,0;-.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;3.9394,-.7066,0;2.9615,-.4972,0;3.5552,-.113,0;-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;-3.0204,-10.5159,0;-2.0258,-10.4123,0;3.1364,-2.0687,0;3.73,-1.6844,0;2.3679,-.8814,0;-1.4544,-12.3635,0;1.6882,2.4661,0;-3.3114,.5353,0;1.5781,-2.5019,0;

Duplicates ChEBI185589

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185589.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185589.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185589.sdf

Formula	C₂₂H₃₄O₅
MW	378.51
InChIKey	CJWASNYUTHNACM-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	-211.8324
PM7_Total_Energy_ev	-4637.46225
PM7_Electronic_Energy_ev	-40876.12273
PM7_Dipole_Debye	5.26566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.48
PM7_LUMO_Energy_ev	0.786
PM7_COSMO_Area_square_ang	400.76
PM7_COSMO_Volue_cubic_ang	518.91
PM7_Electron_Affinity_ev	-0.786
PM7_Ionization_Energy_ev	9.48
PM7_Energy_Gap_ev	10.266
PM7_Global_Hardness_ev	5.133
PM7_Global_Softness_ev	0.1948178453146308
PM7_Chemical_Potential_ev	-4.347
PM7_Electronigativity_ev	4.347
PM7_Back_Donation_Energy_ev	-1.28325
PM7_Electrophilicity_ev	1.840678842781999
OPENEYE_Name	(4~{Z},7~{Z},10~{Z})-12-[(1~{R},2~{S},3~{S},5~{R})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxypent-1-enyl]cyclopentyl]dodeca-4,7,10-trienoic acid
SMILES	C(=CC(CC)O)C1C(C(CC1O)O)CC=CCC=CCC=CCCC(=O)O
Canonical_SMILES	CC[C@@H](/C=C/[C@@H]1[C@@H](O)C[C@H]([C@@H]1C/C=CC/C=CC/C=CCCC(=O)O)O)O
InChI	1/C22H34O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)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/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)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:15,21,4,3,17,16,6,5,8,7,19,18,20,2,1,10,22,12,11,14,13,9,27,26,25,23,24/E:(26,27)/F:15,21,4,3,17,16,6,5,8,7,19,18,20,2,1,10,22,12,11,14,13,9,27,26,25,24,23/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;w5;w6;;;s1;s11;s10s11;s10s12;;s3s5;s4s6;s7s12;s8;s9s19;s15;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:.9778,-.2094,0;1.2854,-1.1609,0;-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;-2.4194,-11.4587,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;3.4505,-.6019,0;-1.4223,-4.3169,0;-2.0245,-6.8932,0;-.82,-1.7406,0;-2.6267,-9.4695,0;-2.5231,-10.4641,0;3.2411,-1.5797,0;2.2632,-1.3703,0;-3.229,-12.0458,0;-1.5063,-11.8662,0;1.1882,2.4666,0;-2.9071,.2411,0;2.0538,-2.3482,0;1.313,.1617,0;.9503,-1.532,0;-.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;3.9394,-.7066,0;2.9615,-.4972,0;3.5552,-.113,0;-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;-3.0204,-10.5159,0;-2.0258,-10.4123,0;3.1364,-2.0687,0;3.73,-1.6844,0;2.3679,-.8814,0;-1.4544,-12.3635,0;1.6882,2.4661,0;-3.3114,.5353,0;1.5781,-2.5019,0;
Duplicates	ChEBI185589
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185589.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185589.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185589.sdf