CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193360_s0 (106710)

Formula C₁₈H₃₄O₄

MW 314.46

InChIKey DDPRXLNAFJOREO-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 18

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 4.0501

PSA 77.76

MR 92.2614

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.4548

PM7_Total_Energy_ev -3852.89309

PM7_Electronic_Energy_ev -29832.58848

PM7_Dipole_Debye 1.68644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.899

PM7_LUMO_Energy_ev 0.757

PM7_COSMO_Area_square_ang 384.95

PM7_COSMO_Volue_cubic_ang 455.07

PM7_Electron_Affinity_ev -0.757

PM7_Ionization_Energy_ev 9.899

PM7_Energy_Gap_ev 10.656

PM7_Global_Hardness_ev 5.328

PM7_Global_Softness_ev 0.18768768768768768

PM7_Chemical_Potential_ev -4.571

PM7_Electronigativity_ev 4.571

PM7_Back_Donation_Energy_ev -1.332

PM7_Electrophilicity_ev 1.9607771208708709

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

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

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

InChI 1/C18H34O4/c1-2-3-7-11-16(19)13-10-14-17(20)12-8-5-4-6-9-15-18(21)22/h10,14,16-17,19-20H,2-9,11-13,15H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H34O4/c1-2-3-7-11-16(19)13-10-14-17(20)12-8-5-4-6-9-15-18(21)22/h10,14,16-17,19-20H,2-9,11-13,15H2,1H3,(H,21,22)/b14-10+/t16-,17-/m0/s1

AuxInfo 1/1/N:4,7,9,11,12,10,14,13,8,1,16,15,5,2,6,18,17,3,22,21,19,20/E:(21,22)/F:4,7,9,11,12,10,14,13,8,1,16,15,5,2,6,18,17,3,22,21,20,19/rA:56cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s3;s4;s6;s7;s8;s10;s11;s12;s9;s13;s14;s2s15;s5s16;d3;s3;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;s16;s17;s18;s20;s21;s22;/rC:;-.5,-.866,0;4,-8.6603,0;-3.5,6.0622,0;-.5,.866,0;3.5,-7.7942,0;-3,5.1962,0;3,-6.9282,0;-2.5,4.3301,0;2.5,-6.0622,0;2,-5.1962,0;1.5,-4.3301,0;1,-3.4641,0;-2,3.4641,0;.5,-2.5981,0;-1.5,2.5981,0;0,-1.7321,0;-1,1.7321,0;5,-8.6603,0;3.5,-9.5263,0;-.866,-2.2321,0;-.134,2.2321,0;.5,0,0;-1,-.866,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.75,6.4952,0;-.067,1.116,0;-.933,.616,0;3.933,-7.5442,0;3.067,-8.0442,0;-3.433,4.9462,0;-2.567,5.4462,0;3.433,-6.6782,0;2.567,-7.1782,0;-2.933,4.0801,0;-2.067,4.5801,0;2.933,-5.8122,0;2.067,-6.3122,0;2.433,-4.9462,0;1.567,-5.4462,0;1.933,-4.0801,0;1.067,-4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,3.2141,0;-1.567,3.7141,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,2.3481,0;-1.067,2.8481,0;.433,-1.4821,0;-1.433,1.4821,0;3.75,-9.9593,0;-1.299,-1.9821,0;.299,1.9821,0;

Duplicates ChEBI193360_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193360_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193360_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193360_s0.sdf

Formula	C₁₈H₃₄O₄
MW	314.46
InChIKey	DDPRXLNAFJOREO-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	18
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	4.0501
PSA	77.76
MR	92.2614
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.4548
PM7_Total_Energy_ev	-3852.89309
PM7_Electronic_Energy_ev	-29832.58848
PM7_Dipole_Debye	1.68644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.899
PM7_LUMO_Energy_ev	0.757
PM7_COSMO_Area_square_ang	384.95
PM7_COSMO_Volue_cubic_ang	455.07
PM7_Electron_Affinity_ev	-0.757
PM7_Ionization_Energy_ev	9.899
PM7_Energy_Gap_ev	10.656
PM7_Global_Hardness_ev	5.328
PM7_Global_Softness_ev	0.18768768768768768
PM7_Chemical_Potential_ev	-4.571
PM7_Electronigativity_ev	4.571
PM7_Back_Donation_Energy_ev	-1.332
PM7_Electrophilicity_ev	1.9607771208708709
OPENEYE_Name	(~{E},9~{S},13~{S})-9,13-dihydroxyoctadec-10-enoic acid
SMILES	C(=CC(CCCCCCCC(=O)O)O)CC(CCCCC)O
Canonical_SMILES	CCCCC[C@@H](C/C=C/[C@H](CCCCCCCC(=O)O)O)O
InChI	1/C18H34O4/c1-2-3-7-11-16(19)13-10-14-17(20)12-8-5-4-6-9-15-18(21)22/h10,14,16-17,19-20H,2-9,11-13,15H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H34O4/c1-2-3-7-11-16(19)13-10-14-17(20)12-8-5-4-6-9-15-18(21)22/h10,14,16-17,19-20H,2-9,11-13,15H2,1H3,(H,21,22)/b14-10+/t16-,17-/m0/s1
AuxInfo	1/1/N:4,7,9,11,12,10,14,13,8,1,16,15,5,2,6,18,17,3,22,21,19,20/E:(21,22)/F:4,7,9,11,12,10,14,13,8,1,16,15,5,2,6,18,17,3,22,21,20,19/rA:56cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s3;s4;s6;s7;s8;s10;s11;s12;s9;s13;s14;s2s15;s5s16;d3;s3;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;s16;s17;s18;s20;s21;s22;/rC:;-.5,-.866,0;4,-8.6603,0;-3.5,6.0622,0;-.5,.866,0;3.5,-7.7942,0;-3,5.1962,0;3,-6.9282,0;-2.5,4.3301,0;2.5,-6.0622,0;2,-5.1962,0;1.5,-4.3301,0;1,-3.4641,0;-2,3.4641,0;.5,-2.5981,0;-1.5,2.5981,0;0,-1.7321,0;-1,1.7321,0;5,-8.6603,0;3.5,-9.5263,0;-.866,-2.2321,0;-.134,2.2321,0;.5,0,0;-1,-.866,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.75,6.4952,0;-.067,1.116,0;-.933,.616,0;3.933,-7.5442,0;3.067,-8.0442,0;-3.433,4.9462,0;-2.567,5.4462,0;3.433,-6.6782,0;2.567,-7.1782,0;-2.933,4.0801,0;-2.067,4.5801,0;2.933,-5.8122,0;2.067,-6.3122,0;2.433,-4.9462,0;1.567,-5.4462,0;1.933,-4.0801,0;1.067,-4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,3.2141,0;-1.567,3.7141,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,2.3481,0;-1.067,2.8481,0;.433,-1.4821,0;-1.433,1.4821,0;3.75,-9.9593,0;-1.299,-1.9821,0;.299,1.9821,0;
Duplicates	ChEBI193360_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193360_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193360_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193360_s0.sdf