CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183718_s0 (98499)

Formula C₁₈H₃₂O₅

MW 328.45

InChIKey ADHVWICOFLYDST-QWOVJGMINA-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 2.02

logP 2.7969

PSA 97.99

MR 92.9492

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.77187

PM7_Total_Energy_ev -4120.18847

PM7_Electronic_Energy_ev -29213.95618

PM7_Dipole_Debye 2.75656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.875

PM7_LUMO_Energy_ev 0.429

PM7_COSMO_Area_square_ang 411.97

PM7_COSMO_Volue_cubic_ang 451.85

PM7_Electron_Affinity_ev -0.429

PM7_Ionization_Energy_ev 9.875

PM7_Energy_Gap_ev 10.304

PM7_Global_Hardness_ev 5.152

PM7_Global_Softness_ev 0.19409937888198758

PM7_Chemical_Potential_ev -4.723

PM7_Electronigativity_ev 4.723

PM7_Back_Donation_Energy_ev -1.288

PM7_Electrophilicity_ev 2.16486112189441

OPENEYE_Name (9~{S},10~{S},11~{E},13~{S},15~{Z})-9,10,13-trihydroxyoctadeca-11,15-dienoic acid

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

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

InChI 1/C18H32O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C18H32O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+/t15-,16-,17-/m0/s1

AuxInfo 1/1/N:6,7,1,12,13,11,2,14,10,8,15,9,3,4,16,18,17,5,21,23,22,19,20/E:(22,23)/F:6,7,1,12,13,11,2,14,10,8,15,9,3,4,16,18,17,5,21,23,22,20,19/rA:55cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1s6;s2;s5;s9;s10;s11;s12;s13;s14;s3s8;s4;s15s17;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:;-.5,-.866,0;1,-3.4641,0;2,-3.4641,0;7,-12.1244,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;6.5,-11.2583,0;6,-10.3923,0;5.5,-9.5263,0;5,-8.6603,0;4.5,-7.7942,0;4,-6.9282,0;3.5,-6.0622,0;.5,-2.5981,0;2.5,-4.3301,0;3,-5.1962,0;6.5,-12.9904,0;8,-12.1244,0;-.366,-3.0981,0;3.366,-3.8301,0;2.134,-5.6962,0;.5,0,0;-1,-.866,0;.75,-3.8971,0;2.25,-3.0311,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;6.067,-11.5083,0;6.933,-11.0083,0;5.567,-10.6423,0;6.433,-10.1423,0;5.067,-9.7763,0;5.933,-9.2763,0;4.567,-8.9103,0;5.433,-8.4103,0;4.067,-8.0442,0;4.933,-7.5442,0;3.567,-7.1782,0;4.433,-6.6782,0;3.067,-6.3122,0;3.933,-5.8122,0;.933,-2.3481,0;2.067,-4.5801,0;3.433,-4.9462,0;8.25,-12.5574,0;-.366,-3.5981,0;3.366,-3.3301,0;2.134,-6.1962,0;

Duplicates ChEBI183718_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183718_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183718_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183718_s0.sdf

Formula	C₁₈H₃₂O₅
MW	328.45
InChIKey	ADHVWICOFLYDST-QWOVJGMINA-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	2.02
logP	2.7969
PSA	97.99
MR	92.9492
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.77187
PM7_Total_Energy_ev	-4120.18847
PM7_Electronic_Energy_ev	-29213.95618
PM7_Dipole_Debye	2.75656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.875
PM7_LUMO_Energy_ev	0.429
PM7_COSMO_Area_square_ang	411.97
PM7_COSMO_Volue_cubic_ang	451.85
PM7_Electron_Affinity_ev	-0.429
PM7_Ionization_Energy_ev	9.875
PM7_Energy_Gap_ev	10.304
PM7_Global_Hardness_ev	5.152
PM7_Global_Softness_ev	0.19409937888198758
PM7_Chemical_Potential_ev	-4.723
PM7_Electronigativity_ev	4.723
PM7_Back_Donation_Energy_ev	-1.288
PM7_Electrophilicity_ev	2.16486112189441
OPENEYE_Name	(9~{S},10~{S},11~{E},13~{S},15~{Z})-9,10,13-trihydroxyoctadeca-11,15-dienoic acid
SMILES	C(=CCC(C=CC(C(CCCCCCCC(=O)O)O)O)O)CC
Canonical_SMILES	CC/C=CC[C@@H](/C=C/[C@@H]([C@H](CCCCCCCC(=O)O)O)O)O
InChI	1/C18H32O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C18H32O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+/t15-,16-,17-/m0/s1
AuxInfo	1/1/N:6,7,1,12,13,11,2,14,10,8,15,9,3,4,16,18,17,5,21,23,22,19,20/E:(22,23)/F:6,7,1,12,13,11,2,14,10,8,15,9,3,4,16,18,17,5,21,23,22,20,19/rA:55cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1s6;s2;s5;s9;s10;s11;s12;s13;s14;s3s8;s4;s15s17;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:;-.5,-.866,0;1,-3.4641,0;2,-3.4641,0;7,-12.1244,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;6.5,-11.2583,0;6,-10.3923,0;5.5,-9.5263,0;5,-8.6603,0;4.5,-7.7942,0;4,-6.9282,0;3.5,-6.0622,0;.5,-2.5981,0;2.5,-4.3301,0;3,-5.1962,0;6.5,-12.9904,0;8,-12.1244,0;-.366,-3.0981,0;3.366,-3.8301,0;2.134,-5.6962,0;.5,0,0;-1,-.866,0;.75,-3.8971,0;2.25,-3.0311,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;6.067,-11.5083,0;6.933,-11.0083,0;5.567,-10.6423,0;6.433,-10.1423,0;5.067,-9.7763,0;5.933,-9.2763,0;4.567,-8.9103,0;5.433,-8.4103,0;4.067,-8.0442,0;4.933,-7.5442,0;3.567,-7.1782,0;4.433,-6.6782,0;3.067,-6.3122,0;3.933,-5.8122,0;.933,-2.3481,0;2.067,-4.5801,0;3.433,-4.9462,0;8.25,-12.5574,0;-.366,-3.5981,0;3.366,-3.3301,0;2.134,-6.1962,0;
Duplicates	ChEBI183718_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183718_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183718_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183718_s0.sdf