CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186070 (100631)

Formula C₂₂H₃₄O₅

MW 378.51

InChIKey DSZPTRJZWQQVFK-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 -210.29175

PM7_Total_Energy_ev -4637.47037

PM7_Electronic_Energy_ev -40155.37242

PM7_Dipole_Debye 5.39498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.573

PM7_LUMO_Energy_ev 0.643

PM7_COSMO_Area_square_ang 407.76

PM7_COSMO_Volue_cubic_ang 515.12

PM7_Electron_Affinity_ev -0.643

PM7_Ionization_Energy_ev 9.573

PM7_Energy_Gap_ev 10.216

PM7_Global_Hardness_ev 5.108

PM7_Global_Softness_ev 0.19577133907595928

PM7_Chemical_Potential_ev -4.465

PM7_Electronigativity_ev 4.465

PM7_Back_Donation_Energy_ev -1.277

PM7_Electrophilicity_ev 1.9514707321848082

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

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

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

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

InChI_3D 1S/C22H34O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18+,19-,20+,21-/m0/s1

AuxInfo 1/1/N:15,18,7,16,4,3,6,8,5,19,20,17,21,2,1,10,22,12,11,14,13,9,27,26,25,23,24/E:(26,27)/F:15,18,7,16,4,3,6,8,5,19,20,17,21,2,1,10,22,12,11,14,13,9,27,26,25,24,23/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;s1;s11;s10s11;s10s12;;s3s4;s5s12;s7s15;s6;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:.9778,-.2094,0;1.2854,-1.1609,0;-1.5259,-3.3223,0;-1.3186,-5.3115,0;-.7164,-2.7352,0;-2.1281,-5.8986,0;4.8891,-1.047,0;4.2189,-1.7891,0;-1.8172,-8.8824,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;6.8448,-1.4658,0;-1.4223,-4.3169,0;-.82,-1.7406,0;5.867,-1.2564,0;-2.0245,-6.8932,0;3.2411,-1.5797,0;-1.9208,-7.8878,0;2.2632,-1.3703,0;-2.6267,-9.4695,0;-.904,-9.2899,0;1.1882,2.4666,0;-2.9071,.2411,0;2.4726,-.3925,0;1.313,.1617,0;.9503,-1.532,0;-1.9825,-3.1185,0;-.862,-5.5153,0;-.2598,-2.939,0;-2.5847,-5.6948,0;4.7354,-.5713,0;4.3727,-2.2649,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;6.7401,-1.9547,0;6.9495,-.9769,0;7.3337,-1.5705,0;-.9249,-4.265,0;-1.9196,-4.3687,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;5.7623,-1.7453,0;5.9717,-.7675,0;-1.5272,-6.8413,0;-2.5218,-6.945,0;3.3458,-1.0908,0;3.1364,-2.0687,0;-2.4182,-7.9396,0;-1.4235,-7.836,0;2.1585,-1.8592,0;-.8522,-9.7872,0;1.6882,2.4661,0;-3.3114,.5353,0;2.9484,-.2387,0;

Duplicates ChEBI186070

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186070.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186070.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186070.sdf

Formula	C₂₂H₃₄O₅
MW	378.51
InChIKey	DSZPTRJZWQQVFK-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	-210.29175
PM7_Total_Energy_ev	-4637.47037
PM7_Electronic_Energy_ev	-40155.37242
PM7_Dipole_Debye	5.39498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.573
PM7_LUMO_Energy_ev	0.643
PM7_COSMO_Area_square_ang	407.76
PM7_COSMO_Volue_cubic_ang	515.12
PM7_Electron_Affinity_ev	-0.643
PM7_Ionization_Energy_ev	9.573
PM7_Energy_Gap_ev	10.216
PM7_Global_Hardness_ev	5.108
PM7_Global_Softness_ev	0.19577133907595928
PM7_Chemical_Potential_ev	-4.465
PM7_Electronigativity_ev	4.465
PM7_Back_Donation_Energy_ev	-1.277
PM7_Electrophilicity_ev	1.9514707321848082
OPENEYE_Name	(4~{Z},7~{Z})-9-[(1~{R},2~{S},3~{S},5~{R})-3,5-dihydroxy-2-[(1~{E},3~{S},5~{Z})-3-hydroxyocta-1,5-dienyl]cyclopentyl]nona-4,7-dienoic acid
SMILES	C(=CC(CC=CCC)O)C1C(C(CC1O)O)CC=CCC=CCCC(=O)O
Canonical_SMILES	CC/C=CC[C@@H](/C=C/[C@@H]1[C@@H](O)C[C@H]([C@@H]1C/C=CC/C=CCCC(=O)O)O)O
InChI	1/C22H34O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H34O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18+,19-,20+,21-/m0/s1
AuxInfo	1/1/N:15,18,7,16,4,3,6,8,5,19,20,17,21,2,1,10,22,12,11,14,13,9,27,26,25,23,24/E:(26,27)/F:15,18,7,16,4,3,6,8,5,19,20,17,21,2,1,10,22,12,11,14,13,9,27,26,25,24,23/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;s1;s11;s10s11;s10s12;;s3s4;s5s12;s7s15;s6;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:.9778,-.2094,0;1.2854,-1.1609,0;-1.5259,-3.3223,0;-1.3186,-5.3115,0;-.7164,-2.7352,0;-2.1281,-5.8986,0;4.8891,-1.047,0;4.2189,-1.7891,0;-1.8172,-8.8824,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;6.8448,-1.4658,0;-1.4223,-4.3169,0;-.82,-1.7406,0;5.867,-1.2564,0;-2.0245,-6.8932,0;3.2411,-1.5797,0;-1.9208,-7.8878,0;2.2632,-1.3703,0;-2.6267,-9.4695,0;-.904,-9.2899,0;1.1882,2.4666,0;-2.9071,.2411,0;2.4726,-.3925,0;1.313,.1617,0;.9503,-1.532,0;-1.9825,-3.1185,0;-.862,-5.5153,0;-.2598,-2.939,0;-2.5847,-5.6948,0;4.7354,-.5713,0;4.3727,-2.2649,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;6.7401,-1.9547,0;6.9495,-.9769,0;7.3337,-1.5705,0;-.9249,-4.265,0;-1.9196,-4.3687,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;5.7623,-1.7453,0;5.9717,-.7675,0;-1.5272,-6.8413,0;-2.5218,-6.945,0;3.3458,-1.0908,0;3.1364,-2.0687,0;-2.4182,-7.9396,0;-1.4235,-7.836,0;2.1585,-1.8592,0;-.8522,-9.7872,0;1.6882,2.4661,0;-3.3114,.5353,0;2.9484,-.2387,0;
Duplicates	ChEBI186070
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186070.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186070.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186070.sdf