CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI448 (128)

Formula C₁₈H₃₄O₄

MW 314.46

InChIKey WBZXABQRBWTVNN-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 10

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 4.03

logP 4.0501

PSA 77.76

MR 92.2614

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.40758

PM7_Total_Energy_ev -3852.69233

PM7_Electronic_Energy_ev -30548.03139

PM7_Dipole_Debye 1.60406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.978

PM7_LUMO_Energy_ev 0.738

PM7_COSMO_Area_square_ang 376.04

PM7_COSMO_Volue_cubic_ang 458.03

PM7_Electron_Affinity_ev -0.738

PM7_Ionization_Energy_ev 9.978

PM7_Energy_Gap_ev 10.716

PM7_Global_Hardness_ev 5.358

PM7_Global_Softness_ev 0.1866368047779022

PM7_Chemical_Potential_ev -4.62

PM7_Electronigativity_ev 4.62

PM7_Back_Donation_Energy_ev -1.3395

PM7_Electrophilicity_ev 1.991825307950728

OPENEYE_Name (~{Z},7~{R},8~{S})-7,8-dihydroxyoctadec-9-enoic acid

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

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

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

InChI_3D 1S/C18H34O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h10,13,16-17,19-20H,2-9,11-12,14-15H2,1H3,(H,21,22)/b13-10-/t16-,17+/m0/s1

AuxInfo 1/1/N:4,7,10,13,14,11,8,5,12,1,15,9,2,16,6,17,18,3,21,22,19,20/E:(21,22)/F:4,7,10,13,14,11,8,5,12,1,15,9,2,16,6,17,18,3,21,22,20,19/rA:56cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s15;s2;s16s17;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;3.5,-7.7942,0;-4,6.9282,0;-.5,.866,0;3,-6.9282,0;-3.5,6.0622,0;-1,1.7321,0;2.5,-6.0622,0;-3,5.1962,0;-1.5,2.5981,0;2,-5.1962,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;4.5,-7.7942,0;3,-8.6603,0;-.866,-2.2321,0;1.366,-2.0981,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;3.433,-6.6782,0;2.567,-7.1782,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;2.933,-5.8122,0;2.067,-6.3122,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;2.433,-4.9462,0;1.567,-5.4462,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;.433,-1.4821,0;.067,-2.8481,0;3.25,-9.0933,0;-1.299,-1.9821,0;1.799,-2.3481,0;

Duplicates ChEBI448

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI448.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI448.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI448.sdf

Formula	C₁₈H₃₄O₄
MW	314.46
InChIKey	WBZXABQRBWTVNN-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	10
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	4.03
logP	4.0501
PSA	77.76
MR	92.2614
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.40758
PM7_Total_Energy_ev	-3852.69233
PM7_Electronic_Energy_ev	-30548.03139
PM7_Dipole_Debye	1.60406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.978
PM7_LUMO_Energy_ev	0.738
PM7_COSMO_Area_square_ang	376.04
PM7_COSMO_Volue_cubic_ang	458.03
PM7_Electron_Affinity_ev	-0.738
PM7_Ionization_Energy_ev	9.978
PM7_Energy_Gap_ev	10.716
PM7_Global_Hardness_ev	5.358
PM7_Global_Softness_ev	0.1866368047779022
PM7_Chemical_Potential_ev	-4.62
PM7_Electronigativity_ev	4.62
PM7_Back_Donation_Energy_ev	-1.3395
PM7_Electrophilicity_ev	1.991825307950728
OPENEYE_Name	(~{Z},7~{R},8~{S})-7,8-dihydroxyoctadec-9-enoic acid
SMILES	C(=CC(C(CCCCCC(=O)O)O)O)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=C[C@@H]([C@@H](CCCCCC(=O)O)O)O
InChI	1/C18H34O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h10,13,16-17,19-20H,2-9,11-12,14-15H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H34O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h10,13,16-17,19-20H,2-9,11-12,14-15H2,1H3,(H,21,22)/b13-10-/t16-,17+/m0/s1
AuxInfo	1/1/N:4,7,10,13,14,11,8,5,12,1,15,9,2,16,6,17,18,3,21,22,19,20/E:(21,22)/F:4,7,10,13,14,11,8,5,12,1,15,9,2,16,6,17,18,3,21,22,20,19/rA:56cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s15;s2;s16s17;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;3.5,-7.7942,0;-4,6.9282,0;-.5,.866,0;3,-6.9282,0;-3.5,6.0622,0;-1,1.7321,0;2.5,-6.0622,0;-3,5.1962,0;-1.5,2.5981,0;2,-5.1962,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;4.5,-7.7942,0;3,-8.6603,0;-.866,-2.2321,0;1.366,-2.0981,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;3.433,-6.6782,0;2.567,-7.1782,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;2.933,-5.8122,0;2.067,-6.3122,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;2.433,-4.9462,0;1.567,-5.4462,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;.433,-1.4821,0;.067,-2.8481,0;3.25,-9.0933,0;-1.299,-1.9821,0;1.799,-2.3481,0;
Duplicates	ChEBI448
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI448.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI448.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI448.sdf