CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07172 (6560)

Formula C₂₀H₃₀O₃

MW 318.46

InChIKey FTAGQROYQYQRHF-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 15

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 4.9635

PSA 57.53

MR 98.8176

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.69

PM7_Total_Energy_ev -3746.61384

PM7_Electronic_Energy_ev -29725.94835

PM7_Dipole_Debye 1.44501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.266

PM7_LUMO_Energy_ev -0.084

PM7_COSMO_Area_square_ang 377.35

PM7_COSMO_Volue_cubic_ang 458.22

PM7_Electron_Affinity_ev 0.084

PM7_Ionization_Energy_ev 9.266

PM7_Energy_Gap_ev 9.182

PM7_Global_Hardness_ev 4.591

PM7_Global_Softness_ev 0.21781746896101067

PM7_Chemical_Potential_ev -4.675

PM7_Electronigativity_ev 4.675

PM7_Back_Donation_Energy_ev -1.14775

PM7_Electrophilicity_ev 2.3802684600304946

OPENEYE_Name (5~{R},6~{E},8~{Z},11~{Z},14~{Z},17~{Z})-5-hydroxyicosa-6,8,11,14,17-pentaenoic acid

SMILES C(=CCC=CCC=CCC=CCC)C=CC(CCCC(=O)O)O

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

InChI 1/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m0/s1

AuxInfo 1/1/N:12,16,10,9,15,8,7,14,6,5,13,3,1,2,18,4,19,17,20,11,23,21,22/E:(22,23)/F:12,16,10,9,15,8,7,14,6,5,13,3,1,2,18,4,19,17,20,11,23,22,21/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;w9;;;s3s5;s6s7;s8s9;s10s12;s11;s17;s18;s4s19;d11;s11;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-3,0,0;-5,0,0;-5.5,-.866,0;-7.5,-.866,0;-8,-1.7321,0;-2.5,-6.0622,0;-10,-1.7321,0;-1.5,.866,0;-4,0,0;-6.5,-.866,0;-9,-1.7321,0;-2,-5.1962,0;-1.5,-4.3301,0;-1,-3.4641,0;-.5,-2.5981,0;-3.5,-6.0622,0;-2,-6.9282,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-2.75,1.299,0;-2.75,-.433,0;-5.25,.433,0;-5.25,-1.299,0;-7.75,-.433,0;-7.75,-2.1651,0;-10,-2.2321,0;-10,-1.2321,0;-10.5,-1.7321,0;-1.5,1.366,0;-1.5,.366,0;-4,.5,0;-4,-.5,0;-6.5,-.366,0;-6.5,-1.366,0;-9,-2.2321,0;-9,-1.2321,0;-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;-.933,-2.3481,0;-2.25,-7.3612,0;.799,-2.8481,0;

Duplicates DB07172

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07172.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07172.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07172.sdf

Formula	C₂₀H₃₀O₃
MW	318.46
InChIKey	FTAGQROYQYQRHF-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	15
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	4.9635
PSA	57.53
MR	98.8176
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.69
PM7_Total_Energy_ev	-3746.61384
PM7_Electronic_Energy_ev	-29725.94835
PM7_Dipole_Debye	1.44501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.266
PM7_LUMO_Energy_ev	-0.084
PM7_COSMO_Area_square_ang	377.35
PM7_COSMO_Volue_cubic_ang	458.22
PM7_Electron_Affinity_ev	0.084
PM7_Ionization_Energy_ev	9.266
PM7_Energy_Gap_ev	9.182
PM7_Global_Hardness_ev	4.591
PM7_Global_Softness_ev	0.21781746896101067
PM7_Chemical_Potential_ev	-4.675
PM7_Electronigativity_ev	4.675
PM7_Back_Donation_Energy_ev	-1.14775
PM7_Electrophilicity_ev	2.3802684600304946
OPENEYE_Name	(5~{R},6~{E},8~{Z},11~{Z},14~{Z},17~{Z})-5-hydroxyicosa-6,8,11,14,17-pentaenoic acid
SMILES	C(=CCC=CCC=CCC=CCC)C=CC(CCCC(=O)O)O
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC=C[C@@H](CCCC(=O)O)O
InChI	1/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m0/s1
AuxInfo	1/1/N:12,16,10,9,15,8,7,14,6,5,13,3,1,2,18,4,19,17,20,11,23,21,22/E:(22,23)/F:12,16,10,9,15,8,7,14,6,5,13,3,1,2,18,4,19,17,20,11,23,22,21/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;w9;;;s3s5;s6s7;s8s9;s10s12;s11;s17;s18;s4s19;d11;s11;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-3,0,0;-5,0,0;-5.5,-.866,0;-7.5,-.866,0;-8,-1.7321,0;-2.5,-6.0622,0;-10,-1.7321,0;-1.5,.866,0;-4,0,0;-6.5,-.866,0;-9,-1.7321,0;-2,-5.1962,0;-1.5,-4.3301,0;-1,-3.4641,0;-.5,-2.5981,0;-3.5,-6.0622,0;-2,-6.9282,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-2.75,1.299,0;-2.75,-.433,0;-5.25,.433,0;-5.25,-1.299,0;-7.75,-.433,0;-7.75,-2.1651,0;-10,-2.2321,0;-10,-1.2321,0;-10.5,-1.7321,0;-1.5,1.366,0;-1.5,.366,0;-4,.5,0;-4,-.5,0;-6.5,-.366,0;-6.5,-1.366,0;-9,-2.2321,0;-9,-1.2321,0;-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;-.933,-2.3481,0;-2.25,-7.3612,0;.799,-2.8481,0;
Duplicates	DB07172
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07172.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07172.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07172.sdf