CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184479 (99190)

Formula C₂₀H₃₄O₅

MW 354.49

InChIKey MZYZWZXTHYCVHQ-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 16

Unbranched_Chain 6

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 1.69

logP 3.0429

PSA 97.99

MR 100.449

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.41292

PM7_Total_Energy_ev -4393.02023

PM7_Electronic_Energy_ev -37373.2893

PM7_Dipole_Debye 2.55363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.581

PM7_LUMO_Energy_ev 0.885

PM7_COSMO_Area_square_ang 391.12

PM7_COSMO_Volue_cubic_ang 486.56

PM7_Electron_Affinity_ev -0.885

PM7_Ionization_Energy_ev 9.581

PM7_Energy_Gap_ev 10.466

PM7_Global_Hardness_ev 5.233

PM7_Global_Softness_ev 0.19109497420217847

PM7_Chemical_Potential_ev -4.348

PM7_Electronigativity_ev 4.348

PM7_Back_Donation_Energy_ev -1.30825

PM7_Electrophilicity_ev 1.8063351805847505

OPENEYE_Name (5~{Z},8~{R},9~{E})-10-[(1~{S},2~{S},3~{S},5~{R})-3,5-dihydroxy-2-pentyl-cyclopentyl]-8-hydroxy-deca-5,9-dienoic acid

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

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

InChI 1/C20H34O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H34O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18+,19-/m1/s1

AuxInfo 1/1/N:11,16,19,3,12,18,4,17,13,15,14,2,1,6,20,8,7,10,9,5,25,24,23,21,22/E:(24,25)/F:11,16,19,3,12,18,4,17,13,15,14,2,1,6,20,8,7,10,9,5,25,24,23,22,21/rA:59cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s7;s6s7;s6s8;;s3;s4;s5;s8;s11;s12s14;s15;s16s18;s2s13;d5;s5;s9;s10;s20;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;s24;s25;/rC:1.7112,-.3665,0;2.0188,-1.318,0;5.6225,-1.2041,0;4.9523,-1.9462,0;9.5338,-2.0417,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;-.4054,-5.719,0;6.6003,-1.4135,0;3.9744,-1.7368,0;8.556,-1.8323,0;-.82,-1.7406,0;-.5091,-4.7244,0;7.5782,-1.6229,0;-.7164,-2.7352,0;-.6127,-3.7298,0;2.9966,-1.5274,0;10.2041,-1.2996,0;9.8414,-2.9932,0;1.1882,2.4666,0;-2.9071,.2411,0;2.7872,-2.5052,0;2.0463,.0046,0;1.6836,-1.689,0;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;-.9027,-5.7709,0;.0919,-5.6672,0;-.3536,-6.2163,0;6.4956,-1.9024,0;6.7051,-.9246,0;4.0791,-1.2479,0;3.8697,-2.2257,0;8.6607,-1.3434,0;8.4513,-2.3212,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;-1.0064,-4.7762,0;-.0118,-4.6726,0;7.4735,-2.1118,0;7.6829,-1.134,0;-.2191,-2.6834,0;-1.2137,-2.787,0;-1.11,-3.7816,0;-.1154,-3.678,0;3.1013,-1.0385,0;10.3303,-3.0979,0;1.6882,2.4661,0;-3.3114,.5353,0;2.3114,-2.659,0;

Duplicates ChEBI184479

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184479.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184479.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184479.sdf

Formula	C₂₀H₃₄O₅
MW	354.49
InChIKey	MZYZWZXTHYCVHQ-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	16
Unbranched_Chain	6
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	1.69
logP	3.0429
PSA	97.99
MR	100.449
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.41292
PM7_Total_Energy_ev	-4393.02023
PM7_Electronic_Energy_ev	-37373.2893
PM7_Dipole_Debye	2.55363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.581
PM7_LUMO_Energy_ev	0.885
PM7_COSMO_Area_square_ang	391.12
PM7_COSMO_Volue_cubic_ang	486.56
PM7_Electron_Affinity_ev	-0.885
PM7_Ionization_Energy_ev	9.581
PM7_Energy_Gap_ev	10.466
PM7_Global_Hardness_ev	5.233
PM7_Global_Softness_ev	0.19109497420217847
PM7_Chemical_Potential_ev	-4.348
PM7_Electronigativity_ev	4.348
PM7_Back_Donation_Energy_ev	-1.30825
PM7_Electrophilicity_ev	1.8063351805847505
OPENEYE_Name	(5~{Z},8~{R},9~{E})-10-[(1~{S},2~{S},3~{S},5~{R})-3,5-dihydroxy-2-pentyl-cyclopentyl]-8-hydroxy-deca-5,9-dienoic acid
SMILES	C(=CC(CC=CCCCC(=O)O)O)C1C(C(CC1O)O)CCCCC
Canonical_SMILES	CCCCC[C@@H]1[C@@H](O)C[C@H]([C@H]1/C=C/[C@@H](C/C=CCCCC(=O)O)O)O
InChI	1/C20H34O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H34O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18+,19-/m1/s1
AuxInfo	1/1/N:11,16,19,3,12,18,4,17,13,15,14,2,1,6,20,8,7,10,9,5,25,24,23,21,22/E:(24,25)/F:11,16,19,3,12,18,4,17,13,15,14,2,1,6,20,8,7,10,9,5,25,24,23,22,21/rA:59cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s7;s6s7;s6s8;;s3;s4;s5;s8;s11;s12s14;s15;s16s18;s2s13;d5;s5;s9;s10;s20;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;s24;s25;/rC:1.7112,-.3665,0;2.0188,-1.318,0;5.6225,-1.2041,0;4.9523,-1.9462,0;9.5338,-2.0417,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;-.4054,-5.719,0;6.6003,-1.4135,0;3.9744,-1.7368,0;8.556,-1.8323,0;-.82,-1.7406,0;-.5091,-4.7244,0;7.5782,-1.6229,0;-.7164,-2.7352,0;-.6127,-3.7298,0;2.9966,-1.5274,0;10.2041,-1.2996,0;9.8414,-2.9932,0;1.1882,2.4666,0;-2.9071,.2411,0;2.7872,-2.5052,0;2.0463,.0046,0;1.6836,-1.689,0;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;-.9027,-5.7709,0;.0919,-5.6672,0;-.3536,-6.2163,0;6.4956,-1.9024,0;6.7051,-.9246,0;4.0791,-1.2479,0;3.8697,-2.2257,0;8.6607,-1.3434,0;8.4513,-2.3212,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;-1.0064,-4.7762,0;-.0118,-4.6726,0;7.4735,-2.1118,0;7.6829,-1.134,0;-.2191,-2.6834,0;-1.2137,-2.787,0;-1.11,-3.7816,0;-.1154,-3.678,0;3.1013,-1.0385,0;10.3303,-3.0979,0;1.6882,2.4661,0;-3.3114,.5353,0;2.3114,-2.659,0;
Duplicates	ChEBI184479
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184479.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184479.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184479.sdf