CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34499_s0 (11010)

Formula C₁₈H₃₄O₅

MW 330.46

InChIKey NTVFQBIHLSPEGQ-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 -271.63758

PM7_Total_Energy_ev -4147.85773

PM7_Electronic_Energy_ev -33267.11383

PM7_Dipole_Debye 3.73231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.801

PM7_LUMO_Energy_ev 0.737

PM7_COSMO_Area_square_ang 380.32

PM7_COSMO_Volue_cubic_ang 465

PM7_Electron_Affinity_ev -0.737

PM7_Ionization_Energy_ev 9.801

PM7_Energy_Gap_ev 10.538

PM7_Global_Hardness_ev 5.269

PM7_Global_Softness_ev 0.18978933383943822

PM7_Chemical_Potential_ev -4.532

PM7_Electronigativity_ev 4.532

PM7_Back_Donation_Energy_ev -1.31725

PM7_Electrophilicity_ev 1.9490438413361169

OPENEYE_Name (~{E},9~{R},10~{R},13~{S})-9,10,13-trihydroxyoctadec-11-enoic acid

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

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

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

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

AuxInfo 1/1/N:4,6,8,10,11,9,12,13,7,14,15,5,1,2,16,18,17,3,21,23,22,19,20/E:(22,23)/F:4,6,8,10,11,9,12,13,7,14,15,5,1,2,16,18,17,3,21,23,22,20,19/rA:57cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;s4;s5;s6;s7;s9;s10;s8;s11;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,-9.5263,0;-3,5.1962,0;4,-8.6603,0;-2.5,4.3301,0;3.5,-7.7942,0;-2,3.4641,0;3,-6.9282,0;2.5,-6.0622,0;2,-5.1962,0;-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,-9.5263,0;4,-10.3923,0;.366,1.366,0;-.866,-2.2321,0;1.366,-2.0981,0;.5,0,0;-1,-.866,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.25,5.6292,0;4.433,-8.4103,0;3.567,-8.9103,0;-2.067,4.5801,0;-2.933,4.0801,0;3.933,-7.5442,0;3.067,-8.0442,0;-1.567,3.7141,0;-2.433,3.2141,0;3.433,-6.6782,0;2.567,-7.1782,0;2.933,-5.8122,0;2.067,-6.3122,0;2.433,-4.9462,0;1.567,-5.4462,0;-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,-10.8253,0;.799,1.116,0;-1.299,-1.9821,0;1.799,-2.3481,0;

Duplicates ChEBI34499_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34499_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34499_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34499_s0.sdf

Formula	C₁₈H₃₄O₅
MW	330.46
InChIKey	NTVFQBIHLSPEGQ-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	-271.63758
PM7_Total_Energy_ev	-4147.85773
PM7_Electronic_Energy_ev	-33267.11383
PM7_Dipole_Debye	3.73231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.801
PM7_LUMO_Energy_ev	0.737
PM7_COSMO_Area_square_ang	380.32
PM7_COSMO_Volue_cubic_ang	465
PM7_Electron_Affinity_ev	-0.737
PM7_Ionization_Energy_ev	9.801
PM7_Energy_Gap_ev	10.538
PM7_Global_Hardness_ev	5.269
PM7_Global_Softness_ev	0.18978933383943822
PM7_Chemical_Potential_ev	-4.532
PM7_Electronigativity_ev	4.532
PM7_Back_Donation_Energy_ev	-1.31725
PM7_Electrophilicity_ev	1.9490438413361169
OPENEYE_Name	(~{E},9~{R},10~{R},13~{S})-9,10,13-trihydroxyoctadec-11-enoic acid
SMILES	C(=CC(C(CCCCCCCC(=O)O)O)O)C(CCCCC)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]([C@@H](CCCCCCCC(=O)O)O)O)O
InChI	1/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16+,17+/m0/s1
AuxInfo	1/1/N:4,6,8,10,11,9,12,13,7,14,15,5,1,2,16,18,17,3,21,23,22,19,20/E:(22,23)/F:4,6,8,10,11,9,12,13,7,14,15,5,1,2,16,18,17,3,21,23,22,20,19/rA:57cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;s4;s5;s6;s7;s9;s10;s8;s11;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,-9.5263,0;-3,5.1962,0;4,-8.6603,0;-2.5,4.3301,0;3.5,-7.7942,0;-2,3.4641,0;3,-6.9282,0;2.5,-6.0622,0;2,-5.1962,0;-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,-9.5263,0;4,-10.3923,0;.366,1.366,0;-.866,-2.2321,0;1.366,-2.0981,0;.5,0,0;-1,-.866,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.25,5.6292,0;4.433,-8.4103,0;3.567,-8.9103,0;-2.067,4.5801,0;-2.933,4.0801,0;3.933,-7.5442,0;3.067,-8.0442,0;-1.567,3.7141,0;-2.433,3.2141,0;3.433,-6.6782,0;2.567,-7.1782,0;2.933,-5.8122,0;2.067,-6.3122,0;2.433,-4.9462,0;1.567,-5.4462,0;-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,-10.8253,0;.799,1.116,0;-1.299,-1.9821,0;1.799,-2.3481,0;
Duplicates	ChEBI34499_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34499_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34499_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34499_s0.sdf