CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15571 (12516)

Formula C₂₀H₃₀O₃

MW 318.46

InChIKey MCRJLMXYVFDXLS-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 10

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 3.53

logP 4.9635

PSA 57.53

MR 98.8176

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.04365

PM7_Total_Energy_ev -3746.60706

PM7_Electronic_Energy_ev -29888.50379

PM7_Dipole_Debye 1.10017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -0.094

PM7_COSMO_Area_square_ang 366.91

PM7_COSMO_Volue_cubic_ang 455.23

PM7_Electron_Affinity_ev 0.094

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 9.16

PM7_Global_Hardness_ev 4.58

PM7_Global_Softness_ev 0.2183406113537118

PM7_Chemical_Potential_ev -4.674

PM7_Electronigativity_ev 4.674

PM7_Back_Donation_Energy_ev -1.145

PM7_Electrophilicity_ev 2.3849646288209607

OPENEYE_Name (5~{Z},8~{Z},10~{E},12~{R},14~{Z},17~{Z})-12-hydroxyicosa-5,8,10,14,17-pentaenoic acid

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

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

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

InChI_3D 1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m1/s1

AuxInfo 1/1/N:12,15,9,6,14,13,5,3,8,7,1,16,10,2,19,17,4,18,20,11,23,21,22/E:(22,23)/F:12,15,9,6,14,13,5,3,8,7,1,16,10,2,19,17,4,18,20,11,23,22,21/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;w5;w6;w7;;;s3s5;s6s7;s9s12;s8;s10;s11;s16s18;s4s17;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;.5,2.5981,0;-2,-6.9282,0;-1,-5.1962,0;1.5,2.5981,0;-1.5,-7.7942,0;-1.5,-4.3301,0;3.5,6.0622,0;-2.5,-9.5263,0;0,1.7321,0;-1.5,-6.0622,0;-2,-8.6603,0;2,3.4641,0;-1,-3.4641,0;3,5.1962,0;2.5,4.3301,0;-.5,-2.5981,0;4.5,6.0622,0;3,6.9282,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.25,3.0311,0;-2.5,-6.9282,0;-.5,-5.1962,0;1.75,2.1651,0;-1,-7.7942,0;-2,-4.3301,0;-2.933,-9.2763,0;-2.067,-9.7763,0;-2.75,-9.9593,0;-.433,1.9821,0;.433,1.4821,0;-1.067,-6.3122,0;-1.933,-5.8122,0;-2.433,-8.4103,0;-1.567,-8.9103,0;1.567,3.7141,0;2.433,3.2141,0;-.567,-3.7141,0;-1.433,-3.2141,0;3.433,4.9462,0;2.567,5.4462,0;2.067,4.5801,0;2.933,4.0801,0;-.933,-2.3481,0;3.25,7.3612,0;.799,-2.8481,0;

Duplicates DB15571

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15571.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15571.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15571.sdf

Formula	C₂₀H₃₀O₃
MW	318.46
InChIKey	MCRJLMXYVFDXLS-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	10
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	3.53
logP	4.9635
PSA	57.53
MR	98.8176
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.04365
PM7_Total_Energy_ev	-3746.60706
PM7_Electronic_Energy_ev	-29888.50379
PM7_Dipole_Debye	1.10017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-0.094
PM7_COSMO_Area_square_ang	366.91
PM7_COSMO_Volue_cubic_ang	455.23
PM7_Electron_Affinity_ev	0.094
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	9.16
PM7_Global_Hardness_ev	4.58
PM7_Global_Softness_ev	0.2183406113537118
PM7_Chemical_Potential_ev	-4.674
PM7_Electronigativity_ev	4.674
PM7_Back_Donation_Energy_ev	-1.145
PM7_Electrophilicity_ev	2.3849646288209607
OPENEYE_Name	(5~{Z},8~{Z},10~{E},12~{R},14~{Z},17~{Z})-12-hydroxyicosa-5,8,10,14,17-pentaenoic acid
SMILES	C(=CCC=CCCCC(=O)O)C=CC(CC=CCC=CCC)O
Canonical_SMILES	CC/C=CC/C=CC[C@H](/C=C/C=CC/C=CCCCC(=O)O)O
InChI	1/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m1/s1
AuxInfo	1/1/N:12,15,9,6,14,13,5,3,8,7,1,16,10,2,19,17,4,18,20,11,23,21,22/E:(22,23)/F:12,15,9,6,14,13,5,3,8,7,1,16,10,2,19,17,4,18,20,11,23,22,21/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;w5;w6;w7;;;s3s5;s6s7;s9s12;s8;s10;s11;s16s18;s4s17;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;.5,2.5981,0;-2,-6.9282,0;-1,-5.1962,0;1.5,2.5981,0;-1.5,-7.7942,0;-1.5,-4.3301,0;3.5,6.0622,0;-2.5,-9.5263,0;0,1.7321,0;-1.5,-6.0622,0;-2,-8.6603,0;2,3.4641,0;-1,-3.4641,0;3,5.1962,0;2.5,4.3301,0;-.5,-2.5981,0;4.5,6.0622,0;3,6.9282,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.25,3.0311,0;-2.5,-6.9282,0;-.5,-5.1962,0;1.75,2.1651,0;-1,-7.7942,0;-2,-4.3301,0;-2.933,-9.2763,0;-2.067,-9.7763,0;-2.75,-9.9593,0;-.433,1.9821,0;.433,1.4821,0;-1.067,-6.3122,0;-1.933,-5.8122,0;-2.433,-8.4103,0;-1.567,-8.9103,0;1.567,3.7141,0;2.433,3.2141,0;-.567,-3.7141,0;-1.433,-3.2141,0;3.433,4.9462,0;2.567,5.4462,0;2.067,4.5801,0;2.933,4.0801,0;-.933,-2.3481,0;3.25,7.3612,0;.799,-2.8481,0;
Duplicates	DB15571
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15571.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15571.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15571.sdf