CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184584 (99284)

Formula C₂₀H₃₄O₃

MW 322.49

InChIKey RFAKHEWADWLSJX-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 17

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 5.4115

PSA 57.53

MR 99.7656

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.50767

PM7_Total_Energy_ev -3801.97563

PM7_Electronic_Energy_ev -32349.00902

PM7_Dipole_Debye 1.3792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.748

PM7_LUMO_Energy_ev 0.776

PM7_COSMO_Area_square_ang 356.11

PM7_COSMO_Volue_cubic_ang 481

PM7_Electron_Affinity_ev -0.776

PM7_Ionization_Energy_ev 9.748

PM7_Energy_Gap_ev 10.524

PM7_Global_Hardness_ev 5.262

PM7_Global_Softness_ev 0.19004180919802358

PM7_Chemical_Potential_ev -4.486

PM7_Electronigativity_ev 4.486

PM7_Back_Donation_Energy_ev -1.3155

PM7_Electrophilicity_ev 1.9122193082478145

OPENEYE_Name (5~{Z},8~{Z},12~{R},14~{Z})-12-hydroxyicosa-5,8,14-trienoic acid

SMILES C(=CCCCC(=O)O)CC=CCCC(CC=CCCCCC)O

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

InChI 1/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13,19,21H,2-6,12,14-18H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13,19,21H,2-6,12,14-18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-/t19-/m0/s1

AuxInfo 1/1/N:8,15,19,17,12,9,1,2,3,5,4,10,6,11,16,13,18,14,20,7,23,21,22/E:(22,23)/F:8,15,19,17,12,9,1,2,3,5,4,10,6,11,16,13,18,14,20,7,23,22,21/rA:57cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s1s2;s3;s4;s5;s6;s7;s8;s10s14;s12;s11;s15s17;s13s18;d7;s7;s20;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,7.7942,0;-3,6.9282,0;1.5,-4.3301,0;-5,12.1244,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-3,8.6603,0;-2.5,6.0622,0;1,-3.4641,0;-4.5,11.2583,0;.5,-2.5981,0;-3.5,9.5263,0;-1.5,4.3301,0;-4,10.3923,0;-2,5.1962,0;1,-5.1962,0;2.5,-4.3301,0;-1.134,5.6962,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-2,7.7942,0;-3.5,6.9282,0;-5.433,11.8744,0;-4.567,12.3744,0;-5.25,12.5574,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-3.433,8.4103,0;-2.567,8.9103,0;-2.067,6.3122,0;-2.933,5.8122,0;.567,-3.7141,0;1.433,-3.2141,0;-4.067,11.5083,0;-4.933,11.0083,0;.933,-2.3481,0;.067,-2.8481,0;-3.933,9.2763,0;-3.067,9.7763,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.567,10.6423,0;-4.433,10.1423,0;-2.433,4.9462,0;2.75,-4.7631,0;-1.134,6.1962,0;

Duplicates ChEBI184584

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184584.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184584.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184584.sdf

Formula	C₂₀H₃₄O₃
MW	322.49
InChIKey	RFAKHEWADWLSJX-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	17
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	5.4115
PSA	57.53
MR	99.7656
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.50767
PM7_Total_Energy_ev	-3801.97563
PM7_Electronic_Energy_ev	-32349.00902
PM7_Dipole_Debye	1.3792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.748
PM7_LUMO_Energy_ev	0.776
PM7_COSMO_Area_square_ang	356.11
PM7_COSMO_Volue_cubic_ang	481
PM7_Electron_Affinity_ev	-0.776
PM7_Ionization_Energy_ev	9.748
PM7_Energy_Gap_ev	10.524
PM7_Global_Hardness_ev	5.262
PM7_Global_Softness_ev	0.19004180919802358
PM7_Chemical_Potential_ev	-4.486
PM7_Electronigativity_ev	4.486
PM7_Back_Donation_Energy_ev	-1.3155
PM7_Electrophilicity_ev	1.9122193082478145
OPENEYE_Name	(5~{Z},8~{Z},12~{R},14~{Z})-12-hydroxyicosa-5,8,14-trienoic acid
SMILES	C(=CCCCC(=O)O)CC=CCCC(CC=CCCCCC)O
Canonical_SMILES	CCCCC/C=CC[C@@H](CC/C=CC/C=CCCCC(=O)O)O
InChI	1/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13,19,21H,2-6,12,14-18H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13,19,21H,2-6,12,14-18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-/t19-/m0/s1
AuxInfo	1/1/N:8,15,19,17,12,9,1,2,3,5,4,10,6,11,16,13,18,14,20,7,23,21,22/E:(22,23)/F:8,15,19,17,12,9,1,2,3,5,4,10,6,11,16,13,18,14,20,7,23,22,21/rA:57cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s1s2;s3;s4;s5;s6;s7;s8;s10s14;s12;s11;s15s17;s13s18;d7;s7;s20;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,7.7942,0;-3,6.9282,0;1.5,-4.3301,0;-5,12.1244,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-3,8.6603,0;-2.5,6.0622,0;1,-3.4641,0;-4.5,11.2583,0;.5,-2.5981,0;-3.5,9.5263,0;-1.5,4.3301,0;-4,10.3923,0;-2,5.1962,0;1,-5.1962,0;2.5,-4.3301,0;-1.134,5.6962,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-2,7.7942,0;-3.5,6.9282,0;-5.433,11.8744,0;-4.567,12.3744,0;-5.25,12.5574,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-3.433,8.4103,0;-2.567,8.9103,0;-2.067,6.3122,0;-2.933,5.8122,0;.567,-3.7141,0;1.433,-3.2141,0;-4.067,11.5083,0;-4.933,11.0083,0;.933,-2.3481,0;.067,-2.8481,0;-3.933,9.2763,0;-3.067,9.7763,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.567,10.6423,0;-4.433,10.1423,0;-2.433,4.9462,0;2.75,-4.7631,0;-1.134,6.1962,0;
Duplicates	ChEBI184584
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184584.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184584.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184584.sdf