CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34506 (11016)

Formula C₁₈H₃₄O₅

MW 330.46

InChIKey MDIUMSLCYIJBQC-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 19

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 3.08

logP 3.0209

PSA 97.99

MR 93.4232

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.81831

PM7_Total_Energy_ev -4147.95842

PM7_Electronic_Energy_ev -33102.34103

PM7_Dipole_Debye 1.68472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.87

PM7_LUMO_Energy_ev 0.763

PM7_COSMO_Area_square_ang 378.8

PM7_COSMO_Volue_cubic_ang 464.89

PM7_Electron_Affinity_ev -0.763

PM7_Ionization_Energy_ev 9.87

PM7_Energy_Gap_ev 10.633

PM7_Global_Hardness_ev 5.3165

PM7_Global_Softness_ev 0.18809367064798269

PM7_Chemical_Potential_ev -4.5535

PM7_Electronigativity_ev 4.5535

PM7_Back_Donation_Energy_ev -1.329125

PM7_Electrophilicity_ev 1.9500011520737328

OPENEYE_Name (~{E},9~{S},12~{S},13~{S})-9,12,13-trihydroxyoctadec-10-enoic acid

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

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

InChI 1/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1

AuxInfo 1/1/N:4,6,8,10,11,9,13,12,7,14,15,5,1,2,16,18,17,3,21,23,22,19,20/E:(22,23)/F:4,6,8,10,11,9,13,12,7,14,15,5,1,2,16,18,17,3,21,23,22,20,19/rA:57cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;s4;s5;s6;s7;s9;s10;s11;s8;s12;s13;s1s14;s2;s15s17;d3;s3;s16;s17;s18;s1;s2;s4;s4;s4;s5;s5;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;-4.5,7.7942,0;3,-6.9282,0;-4,6.9282,0;2.5,-6.0622,0;-3.5,6.0622,0;2,-5.1962,0;-3,5.1962,0;-2.5,4.3301,0;-2,3.4641,0;-1.5,2.5981,0;1.5,-4.3301,0;-1,1.7321,0;1,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;-5.5,7.7942,0;-4,8.6603,0;.366,1.366,0;-.866,-2.2321,0;1.366,-2.0981,0;.5,0,0;-1,-.866,0;2.567,-7.1782,0;3.433,-6.6782,0;3.25,-7.3612,0;-4.433,6.6782,0;-3.567,7.1782,0;2.933,-5.8122,0;2.067,-6.3122,0;-3.933,5.8122,0;-3.067,6.3122,0;2.433,-4.9462,0;1.567,-5.4462,0;-3.433,4.9462,0;-2.567,5.4462,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.933,2.3481,0;-1.067,2.8481,0;1.933,-4.0801,0;1.067,-4.5801,0;-1.433,1.4821,0;-.567,1.9821,0;1.433,-3.2141,0;.567,-3.7141,0;-.933,.616,0;.433,-1.4821,0;.067,-2.8481,0;-4.25,9.0933,0;.799,1.116,0;-1.299,-1.9821,0;1.799,-2.3481,0;

Duplicates ChEBI34506;ChEBI91217_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34506.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34506.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34506.sdf

Formula	C₁₈H₃₄O₅
MW	330.46
InChIKey	MDIUMSLCYIJBQC-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	19
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	3.08
logP	3.0209
PSA	97.99
MR	93.4232
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.81831
PM7_Total_Energy_ev	-4147.95842
PM7_Electronic_Energy_ev	-33102.34103
PM7_Dipole_Debye	1.68472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.87
PM7_LUMO_Energy_ev	0.763
PM7_COSMO_Area_square_ang	378.8
PM7_COSMO_Volue_cubic_ang	464.89
PM7_Electron_Affinity_ev	-0.763
PM7_Ionization_Energy_ev	9.87
PM7_Energy_Gap_ev	10.633
PM7_Global_Hardness_ev	5.3165
PM7_Global_Softness_ev	0.18809367064798269
PM7_Chemical_Potential_ev	-4.5535
PM7_Electronigativity_ev	4.5535
PM7_Back_Donation_Energy_ev	-1.329125
PM7_Electrophilicity_ev	1.9500011520737328
OPENEYE_Name	(~{E},9~{S},12~{S},13~{S})-9,12,13-trihydroxyoctadec-10-enoic acid
SMILES	C(=CC(C(CCCCC)O)O)C(CCCCCCCC(=O)O)O
Canonical_SMILES	CCCCC[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O)O
InChI	1/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1
AuxInfo	1/1/N:4,6,8,10,11,9,13,12,7,14,15,5,1,2,16,18,17,3,21,23,22,19,20/E:(22,23)/F:4,6,8,10,11,9,13,12,7,14,15,5,1,2,16,18,17,3,21,23,22,20,19/rA:57cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;s4;s5;s6;s7;s9;s10;s11;s8;s12;s13;s1s14;s2;s15s17;d3;s3;s16;s17;s18;s1;s2;s4;s4;s4;s5;s5;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;-4.5,7.7942,0;3,-6.9282,0;-4,6.9282,0;2.5,-6.0622,0;-3.5,6.0622,0;2,-5.1962,0;-3,5.1962,0;-2.5,4.3301,0;-2,3.4641,0;-1.5,2.5981,0;1.5,-4.3301,0;-1,1.7321,0;1,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;-5.5,7.7942,0;-4,8.6603,0;.366,1.366,0;-.866,-2.2321,0;1.366,-2.0981,0;.5,0,0;-1,-.866,0;2.567,-7.1782,0;3.433,-6.6782,0;3.25,-7.3612,0;-4.433,6.6782,0;-3.567,7.1782,0;2.933,-5.8122,0;2.067,-6.3122,0;-3.933,5.8122,0;-3.067,6.3122,0;2.433,-4.9462,0;1.567,-5.4462,0;-3.433,4.9462,0;-2.567,5.4462,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.933,2.3481,0;-1.067,2.8481,0;1.933,-4.0801,0;1.067,-4.5801,0;-1.433,1.4821,0;-.567,1.9821,0;1.433,-3.2141,0;.567,-3.7141,0;-.933,.616,0;.433,-1.4821,0;.067,-2.8481,0;-4.25,9.0933,0;.799,1.116,0;-1.299,-1.9821,0;1.799,-2.3481,0;
Duplicates	ChEBI34506;ChEBI91217_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34506.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34506.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34506.sdf