CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07209 (6603)

Formula C₁₈H₃₀O₄

MW 310.43

InChIKey MLHUENSFQCPBQH-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 16

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 4.0343

PSA 74.6

MR 90.8256

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.46618

PM7_Total_Energy_ev -3798.0382

PM7_Electronic_Energy_ev -29545.16241

PM7_Dipole_Debye 3.39383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.942

PM7_LUMO_Energy_ev 0.4

PM7_COSMO_Area_square_ang 352.28

PM7_COSMO_Volue_cubic_ang 439.17

PM7_Electron_Affinity_ev -0.4

PM7_Ionization_Energy_ev 9.942

PM7_Energy_Gap_ev 10.342

PM7_Global_Hardness_ev 5.171

PM7_Global_Softness_ev 0.19338619222587508

PM7_Chemical_Potential_ev -4.771

PM7_Electronigativity_ev 4.771

PM7_Back_Donation_Energy_ev -1.29275

PM7_Electrophilicity_ev 2.2009708953780702

OPENEYE_Name (8~{R},9~{Z},12~{Z})-8-hydroxy-6-oxo-octadeca-9,12-dienoic acid

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

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

InChI 1/C18H30O4/c1-2-3-4-5-6-7-8-9-12-16(19)15-17(20)13-10-11-14-18(21)22/h6-7,9,12,16,19H,2-5,8,10-11,13-15H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H30O4/c1-2-3-4-5-6-7-8-9-12-16(19)15-17(20)13-10-11-14-18(21)22/h6-7,9,12,16,19H,2-5,8,10-11,13-15H2,1H3,(H,21,22)/b7-6-,12-9-/t16-/m0/s1

AuxInfo 1/1/N:7,13,17,14,9,3,1,8,2,15,16,4,10,12,11,18,5,6,22,19,20,21/E:(21,22)/F:7,13,17,14,9,3,1,8,2,15,16,4,10,12,11,18,5,6,22,19,21,20/rA:52cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3;s5;s5;s6;s7;s9;s10;s12s15;s13s14;s4s11;d5;d6;s6;s18;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s22;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2,5.1962,0;-7,5.1962,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-3,5.1962,0;-1.5,4.3301,0;-6,5.1962,0;1.5,-4.3301,0;.5,-2.5981,0;-4,5.1962,0;-5,5.1962,0;1,-3.4641,0;-1,3.4641,0;-1.5,6.0622,0;-7.5,4.3301,0;-7.5,6.0622,0;-.134,3.9641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3,5.6962,0;-3,4.6962,0;-1.933,4.0801,0;-1.067,4.5801,0;-6,4.6962,0;-6,5.6962,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-4,5.6962,0;-4,4.6962,0;-5,4.6962,0;-5,5.6962,0;1.433,-3.2141,0;.567,-3.7141,0;-1.433,3.2141,0;-8,6.0622,0;.299,3.7141,0;

Duplicates DB07209

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07209.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07209.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07209.sdf

Formula	C₁₈H₃₀O₄
MW	310.43
InChIKey	MLHUENSFQCPBQH-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	16
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	4.0343
PSA	74.6
MR	90.8256
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.46618
PM7_Total_Energy_ev	-3798.0382
PM7_Electronic_Energy_ev	-29545.16241
PM7_Dipole_Debye	3.39383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.942
PM7_LUMO_Energy_ev	0.4
PM7_COSMO_Area_square_ang	352.28
PM7_COSMO_Volue_cubic_ang	439.17
PM7_Electron_Affinity_ev	-0.4
PM7_Ionization_Energy_ev	9.942
PM7_Energy_Gap_ev	10.342
PM7_Global_Hardness_ev	5.171
PM7_Global_Softness_ev	0.19338619222587508
PM7_Chemical_Potential_ev	-4.771
PM7_Electronigativity_ev	4.771
PM7_Back_Donation_Energy_ev	-1.29275
PM7_Electrophilicity_ev	2.2009708953780702
OPENEYE_Name	(8~{R},9~{Z},12~{Z})-8-hydroxy-6-oxo-octadeca-9,12-dienoic acid
SMILES	C(=CCCCCC)CC=CC(CC(=O)CCCCC(=O)O)O
Canonical_SMILES	CCCCC/C=CC/C=C[C@@H](CC(=O)CCCCC(=O)O)O
InChI	1/C18H30O4/c1-2-3-4-5-6-7-8-9-12-16(19)15-17(20)13-10-11-14-18(21)22/h6-7,9,12,16,19H,2-5,8,10-11,13-15H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H30O4/c1-2-3-4-5-6-7-8-9-12-16(19)15-17(20)13-10-11-14-18(21)22/h6-7,9,12,16,19H,2-5,8,10-11,13-15H2,1H3,(H,21,22)/b7-6-,12-9-/t16-/m0/s1
AuxInfo	1/1/N:7,13,17,14,9,3,1,8,2,15,16,4,10,12,11,18,5,6,22,19,20,21/E:(21,22)/F:7,13,17,14,9,3,1,8,2,15,16,4,10,12,11,18,5,6,22,19,21,20/rA:52cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3;s5;s5;s6;s7;s9;s10;s12s15;s13s14;s4s11;d5;d6;s6;s18;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s22;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2,5.1962,0;-7,5.1962,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-3,5.1962,0;-1.5,4.3301,0;-6,5.1962,0;1.5,-4.3301,0;.5,-2.5981,0;-4,5.1962,0;-5,5.1962,0;1,-3.4641,0;-1,3.4641,0;-1.5,6.0622,0;-7.5,4.3301,0;-7.5,6.0622,0;-.134,3.9641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3,5.6962,0;-3,4.6962,0;-1.933,4.0801,0;-1.067,4.5801,0;-6,4.6962,0;-6,5.6962,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-4,5.6962,0;-4,4.6962,0;-5,4.6962,0;-5,5.6962,0;1.433,-3.2141,0;.567,-3.7141,0;-1.433,3.2141,0;-8,6.0622,0;.299,3.7141,0;
Duplicates	DB07209
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07209.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07209.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07209.sdf