CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183609 (98415)

Formula C₁₈H₃₂O₅

MW 328.45

InChIKey KFINXCASWPGHEW-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 18

Unbranched_Chain 7

Chiral_Centers 3

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 2.58

logP 2.7969

PSA 97.99

MR 92.9492

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.69521

PM7_Total_Energy_ev -4120.21976

PM7_Electronic_Energy_ev -30946.19149

PM7_Dipole_Debye 2.92396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.802

PM7_LUMO_Energy_ev 0.521

PM7_COSMO_Area_square_ang 388.84

PM7_COSMO_Volue_cubic_ang 450

PM7_Electron_Affinity_ev -0.521

PM7_Ionization_Energy_ev 9.802

PM7_Energy_Gap_ev 10.323

PM7_Global_Hardness_ev 5.1615

PM7_Global_Softness_ev 0.1937421292260002

PM7_Chemical_Potential_ev -4.6405

PM7_Electronigativity_ev 4.6405

PM7_Back_Donation_Energy_ev -1.290375

PM7_Electrophilicity_ev 2.0860447786496175

OPENEYE_Name (9~{S},10~{S},11~{R},12~{Z},15~{Z})-9,10,11-trihydroxyoctadeca-12,15-dienoic acid

SMILES C(=CCC)CC=CC(C(C(CCCCCCCC(=O)O)O)O)O

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

InChI 1/C18H32O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h3-4,9,12,15-16,18-20,23H,2,5-8,10-11,13-14H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H32O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h3-4,9,12,15-16,18-20,23H,2,5-8,10-11,13-14H2,1H3,(H,21,22)/b4-3-,12-9-/t15-,16+,18-/m1/s1

AuxInfo 1/1/N:6,8,3,1,12,7,13,11,2,14,10,4,15,9,16,17,5,18,21,22,19,20,23/E:(21,22)/F:6,8,3,1,12,7,13,11,2,14,10,4,15,9,16,17,5,18,21,22,20,19,23/rA:55cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3s6;s5;s9;s10;s11;s12;s13;s14;s4;s15;s16s17;d5;s5;s16;s17;s18;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-6,12.1244,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-5.5,11.2583,0;-5,10.3923,0;-4.5,9.5263,0;-4,8.6603,0;-3.5,7.7942,0;-3,6.9282,0;-2.5,6.0622,0;-1,3.4641,0;-2,5.1962,0;-1.5,4.3301,0;-5.5,12.9904,0;-7,12.1244,0;-.134,3.9641,0;-1.134,5.6962,0;-2.366,3.8301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-5.067,11.5083,0;-5.933,11.0083,0;-4.567,10.6423,0;-5.433,10.1423,0;-4.067,9.7763,0;-4.933,9.2763,0;-3.567,8.9103,0;-4.433,8.4103,0;-3.067,8.0442,0;-3.933,7.5442,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.067,6.3122,0;-2.933,5.8122,0;-1.433,3.2141,0;-2.433,4.9462,0;-1.067,4.5801,0;-7.25,12.5574,0;.299,3.7141,0;-1.134,6.1962,0;-2.366,3.3301,0;

Duplicates ChEBI183609

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183609.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183609.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183609.sdf

Formula	C₁₈H₃₂O₅
MW	328.45
InChIKey	KFINXCASWPGHEW-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	18
Unbranched_Chain	7
Chiral_Centers	3
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	2.58
logP	2.7969
PSA	97.99
MR	92.9492
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.69521
PM7_Total_Energy_ev	-4120.21976
PM7_Electronic_Energy_ev	-30946.19149
PM7_Dipole_Debye	2.92396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.802
PM7_LUMO_Energy_ev	0.521
PM7_COSMO_Area_square_ang	388.84
PM7_COSMO_Volue_cubic_ang	450
PM7_Electron_Affinity_ev	-0.521
PM7_Ionization_Energy_ev	9.802
PM7_Energy_Gap_ev	10.323
PM7_Global_Hardness_ev	5.1615
PM7_Global_Softness_ev	0.1937421292260002
PM7_Chemical_Potential_ev	-4.6405
PM7_Electronigativity_ev	4.6405
PM7_Back_Donation_Energy_ev	-1.290375
PM7_Electrophilicity_ev	2.0860447786496175
OPENEYE_Name	(9~{S},10~{S},11~{R},12~{Z},15~{Z})-9,10,11-trihydroxyoctadeca-12,15-dienoic acid
SMILES	C(=CCC)CC=CC(C(C(CCCCCCCC(=O)O)O)O)O
Canonical_SMILES	CC/C=CC/C=C[C@H]([C@H]([C@H](CCCCCCCC(=O)O)O)O)O
InChI	1/C18H32O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h3-4,9,12,15-16,18-20,23H,2,5-8,10-11,13-14H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H32O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h3-4,9,12,15-16,18-20,23H,2,5-8,10-11,13-14H2,1H3,(H,21,22)/b4-3-,12-9-/t15-,16+,18-/m1/s1
AuxInfo	1/1/N:6,8,3,1,12,7,13,11,2,14,10,4,15,9,16,17,5,18,21,22,19,20,23/E:(21,22)/F:6,8,3,1,12,7,13,11,2,14,10,4,15,9,16,17,5,18,21,22,20,19,23/rA:55cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3s6;s5;s9;s10;s11;s12;s13;s14;s4;s15;s16s17;d5;s5;s16;s17;s18;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-6,12.1244,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-5.5,11.2583,0;-5,10.3923,0;-4.5,9.5263,0;-4,8.6603,0;-3.5,7.7942,0;-3,6.9282,0;-2.5,6.0622,0;-1,3.4641,0;-2,5.1962,0;-1.5,4.3301,0;-5.5,12.9904,0;-7,12.1244,0;-.134,3.9641,0;-1.134,5.6962,0;-2.366,3.8301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-5.067,11.5083,0;-5.933,11.0083,0;-4.567,10.6423,0;-5.433,10.1423,0;-4.067,9.7763,0;-4.933,9.2763,0;-3.567,8.9103,0;-4.433,8.4103,0;-3.067,8.0442,0;-3.933,7.5442,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.067,6.3122,0;-2.933,5.8122,0;-1.433,3.2141,0;-2.433,4.9462,0;-1.067,4.5801,0;-7.25,12.5574,0;.299,3.7141,0;-1.134,6.1962,0;-2.366,3.3301,0;
Duplicates	ChEBI183609
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183609.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183609.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183609.sdf