CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13105 (10870)

Formula C₂₀H₃₀O₅

MW 350.45

InChIKey AOPOCGPBAIARAV-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 17

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 2.9051

PSA 97.99

MR 101.141

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.35002

PM7_Total_Energy_ev -4337.23576

PM7_Electronic_Energy_ev -30944.00795

PM7_Dipole_Debye 3.56266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.044

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 442.05

PM7_COSMO_Volue_cubic_ang 472.83

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 9.044

PM7_Energy_Gap_ev 8.328

PM7_Global_Hardness_ev 4.164

PM7_Global_Softness_ev 0.24015369836695485

PM7_Chemical_Potential_ev -4.88

PM7_Electronigativity_ev 4.88

PM7_Back_Donation_Energy_ev -1.041

PM7_Electrophilicity_ev 2.8595581171950046

OPENEYE_Name (5~{S},6~{Z},8~{E},10~{E},12~{R},14~{Z},16~{E},18~{R})-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid

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

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

InChI 1/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1

AuxInfo 1/1/N:12,15,1,2,5,3,4,6,7,16,10,8,9,13,17,14,19,18,20,11,24,23,25,21,22/E:(24,25)/F:12,15,1,2,5,3,4,6,7,16,10,8,9,13,17,14,19,18,20,11,24,23,25,22,21/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;s5;w5;w3;w4;w6;;;s7;s11;s12;s14;s16;s8s13;s10s15;s9s17;d11;s11;s18;s19;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;s19;s20;s22;s23;s24;s25;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,4.3301,0;-3,3.4641,0;-1.5,4.3301,0;0,1.7321,0;-.5,-2.5981,0;-4,3.4641,0;2,-6.9282,0;-5.5,.866,0;-1,3.4641,0;1.5,-6.0622,0;-5,1.7321,0;1,-5.1962,0;.5,-4.3301,0;-.5,2.5981,0;-4.5,2.5981,0;0,-3.4641,0;3,-6.9282,0;1.5,-7.7942,0;-1.366,2.0981,0;-5.366,3.0981,0;-.866,-3.9641,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-2.75,4.7631,0;-2.75,3.0311,0;-1.25,4.7631,0;.5,1.7321,0;-1,-2.5981,0;-4.25,3.8971,0;-5.933,1.116,0;-5.067,.616,0;-5.75,.433,0;-.567,3.7141,0;-1.433,3.2141,0;1.933,-5.8122,0;1.067,-6.3122,0;-4.567,1.4821,0;-5.433,1.9821,0;1.433,-4.9462,0;.567,-5.4462,0;.933,-4.0801,0;.067,-4.5801,0;-.067,2.8481,0;-4.067,2.3481,0;.433,-3.2141,0;1.75,-8.2272,0;-1.799,2.3481,0;-5.366,3.5981,0;-1.299,-3.7141,0;

Duplicates DB13105

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13105.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13105.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13105.sdf

Formula	C₂₀H₃₀O₅
MW	350.45
InChIKey	AOPOCGPBAIARAV-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	17
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	2.9051
PSA	97.99
MR	101.141
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.35002
PM7_Total_Energy_ev	-4337.23576
PM7_Electronic_Energy_ev	-30944.00795
PM7_Dipole_Debye	3.56266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.044
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	442.05
PM7_COSMO_Volue_cubic_ang	472.83
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	9.044
PM7_Energy_Gap_ev	8.328
PM7_Global_Hardness_ev	4.164
PM7_Global_Softness_ev	0.24015369836695485
PM7_Chemical_Potential_ev	-4.88
PM7_Electronigativity_ev	4.88
PM7_Back_Donation_Energy_ev	-1.041
PM7_Electrophilicity_ev	2.8595581171950046
OPENEYE_Name	(5~{S},6~{Z},8~{E},10~{E},12~{R},14~{Z},16~{E},18~{R})-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid
SMILES	C(=CC=CC(CCCC(=O)O)O)C=CC(CC=CC=CC(CC)O)O
Canonical_SMILES	CC[C@H](/C=C/C=CC[C@H](/C=C/C=C/C=C[C@H](CCCC(=O)O)O)O)O
InChI	1/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1
AuxInfo	1/1/N:12,15,1,2,5,3,4,6,7,16,10,8,9,13,17,14,19,18,20,11,24,23,25,21,22/E:(24,25)/F:12,15,1,2,5,3,4,6,7,16,10,8,9,13,17,14,19,18,20,11,24,23,25,22,21/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;s5;w5;w3;w4;w6;;;s7;s11;s12;s14;s16;s8s13;s10s15;s9s17;d11;s11;s18;s19;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;s19;s20;s22;s23;s24;s25;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,4.3301,0;-3,3.4641,0;-1.5,4.3301,0;0,1.7321,0;-.5,-2.5981,0;-4,3.4641,0;2,-6.9282,0;-5.5,.866,0;-1,3.4641,0;1.5,-6.0622,0;-5,1.7321,0;1,-5.1962,0;.5,-4.3301,0;-.5,2.5981,0;-4.5,2.5981,0;0,-3.4641,0;3,-6.9282,0;1.5,-7.7942,0;-1.366,2.0981,0;-5.366,3.0981,0;-.866,-3.9641,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-2.75,4.7631,0;-2.75,3.0311,0;-1.25,4.7631,0;.5,1.7321,0;-1,-2.5981,0;-4.25,3.8971,0;-5.933,1.116,0;-5.067,.616,0;-5.75,.433,0;-.567,3.7141,0;-1.433,3.2141,0;1.933,-5.8122,0;1.067,-6.3122,0;-4.567,1.4821,0;-5.433,1.9821,0;1.433,-4.9462,0;.567,-5.4462,0;.933,-4.0801,0;.067,-4.5801,0;-.067,2.8481,0;-4.067,2.3481,0;.433,-3.2141,0;1.75,-8.2272,0;-1.799,2.3481,0;-5.366,3.5981,0;-1.299,-3.7141,0;
Duplicates	DB13105
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13105.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13105.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13105.sdf