CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28771 (8395)

Formula C₁₈H₂₈O₃

MW 292.42

InChIKey DTRGDWOPRCXRET-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 14

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 4.8395

PSA 54.37

MR 89.1898

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.01177

PM7_Total_Energy_ev -3475.22294

PM7_Electronic_Energy_ev -26195.17936

PM7_Dipole_Debye 1.52994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -0.242

PM7_COSMO_Area_square_ang 347.49

PM7_COSMO_Volue_cubic_ang 417.83

PM7_Electron_Affinity_ev 0.242

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -4.415

PM7_Electronigativity_ev 4.415

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 2.3355170141385093

OPENEYE_Name (9~{Z},11~{E},13~{E})-4-oxooctadeca-9,11,13-trienoic acid

SMILES C(=CC=CCCCCC(=O)CCC(=O)O)C=CCCCC

Canonical_SMILES CCCC/C=C/C=C/C=CCCCCC(=O)CCC(=O)O

InChI 1/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h5-10H,2-4,11-16H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h5-10H,2-4,11-16H2,1H3,(H,20,21)/b6-5+,8-7+,10-9-

AuxInfo 1/1/N:9,15,16,10,5,3,1,2,4,6,11,17,18,13,12,14,7,8,19,20,21/E:(20,21)/F:9,15,16,10,5,3,1,2,4,6,11,17,18,13,12,14,7,8,19,21,20/rA:49nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;;;s5;s6;s7;s7;s8s12;s9;s10s15;s11;s13s17;d7;d8;s8;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;2,-6.9282,0;.5,-9.5263,0;4,1.732,0;1,1.7321,0;0,-3.4641,0;1.5,-7.7942,0;1.5,-6.0622,0;1,-8.6603,0;3,1.732,0;2,1.732,0;.5,-4.3301,0;1,-5.1962,0;3,-6.9282,0;-.5,-9.5263,0;1,-10.3923,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-.25,2.1651,0;-1,-2.5981,0;4,1.232,0;4,2.232,0;4.5,1.732,0;1,1.2321,0;1,2.2321,0;.433,-3.2141,0;-.433,-3.7141,0;1.933,-8.0442,0;1.067,-7.5442,0;1.067,-6.3122,0;1.933,-5.8122,0;.567,-8.4103,0;1.433,-8.9103,0;3,2.232,0;3,1.232,0;2,1.232,0;2,2.232,0;.933,-4.0801,0;.067,-4.5801,0;.567,-5.4462,0;1.433,-4.9462,0;.75,-10.8253,0;

Duplicates ChEBI28771

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28771.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28771.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28771.sdf

Formula	C₁₈H₂₈O₃
MW	292.42
InChIKey	DTRGDWOPRCXRET-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	14
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	4.8395
PSA	54.37
MR	89.1898
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.01177
PM7_Total_Energy_ev	-3475.22294
PM7_Electronic_Energy_ev	-26195.17936
PM7_Dipole_Debye	1.52994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-0.242
PM7_COSMO_Area_square_ang	347.49
PM7_COSMO_Volue_cubic_ang	417.83
PM7_Electron_Affinity_ev	0.242
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-4.415
PM7_Electronigativity_ev	4.415
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	2.3355170141385093
OPENEYE_Name	(9~{Z},11~{E},13~{E})-4-oxooctadeca-9,11,13-trienoic acid
SMILES	C(=CC=CCCCCC(=O)CCC(=O)O)C=CCCCC
Canonical_SMILES	CCCC/C=C/C=C/C=CCCCCC(=O)CCC(=O)O
InChI	1/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h5-10H,2-4,11-16H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h5-10H,2-4,11-16H2,1H3,(H,20,21)/b6-5+,8-7+,10-9-
AuxInfo	1/1/N:9,15,16,10,5,3,1,2,4,6,11,17,18,13,12,14,7,8,19,20,21/E:(20,21)/F:9,15,16,10,5,3,1,2,4,6,11,17,18,13,12,14,7,8,19,21,20/rA:49nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;;;s5;s6;s7;s7;s8s12;s9;s10s15;s11;s13s17;d7;d8;s8;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;2,-6.9282,0;.5,-9.5263,0;4,1.732,0;1,1.7321,0;0,-3.4641,0;1.5,-7.7942,0;1.5,-6.0622,0;1,-8.6603,0;3,1.732,0;2,1.732,0;.5,-4.3301,0;1,-5.1962,0;3,-6.9282,0;-.5,-9.5263,0;1,-10.3923,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-.25,2.1651,0;-1,-2.5981,0;4,1.232,0;4,2.232,0;4.5,1.732,0;1,1.2321,0;1,2.2321,0;.433,-3.2141,0;-.433,-3.7141,0;1.933,-8.0442,0;1.067,-7.5442,0;1.067,-6.3122,0;1.933,-5.8122,0;.567,-8.4103,0;1.433,-8.9103,0;3,2.232,0;3,1.232,0;2,1.232,0;2,2.232,0;.933,-4.0801,0;.067,-4.5801,0;.567,-5.4462,0;1.433,-4.9462,0;.75,-10.8253,0;
Duplicates	ChEBI28771
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28771.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28771.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28771.sdf