CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07111 (6476)

Formula C₂₂H₃₂O₃

MW 344.49

InChIKey IFRKCNPQVIJFAQ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 16

Unbranched_Chain 18

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 4.28

logP 5.5197

PSA 57.53

MR 107.958

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.44806

PM7_Total_Energy_ev -4018.77743

PM7_Electronic_Energy_ev -34090.93812

PM7_Dipole_Debye 3.67086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.289

PM7_LUMO_Energy_ev -0.157

PM7_COSMO_Area_square_ang 385.71

PM7_COSMO_Volue_cubic_ang 498.1

PM7_Electron_Affinity_ev 0.157

PM7_Ionization_Energy_ev 9.289

PM7_Energy_Gap_ev 9.132

PM7_Global_Hardness_ev 4.566

PM7_Global_Softness_ev 0.21901007446342532

PM7_Chemical_Potential_ev -4.723

PM7_Electronigativity_ev 4.723

PM7_Back_Donation_Energy_ev -1.1415

PM7_Electrophilicity_ev 2.4426991896627244

OPENEYE_Name (4~{S},5~{E},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid

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

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

InChI 1/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+/t21-/m1/s1

AuxInfo 1/1/N:14,19,12,11,18,10,9,17,8,7,16,6,5,15,3,1,2,4,21,20,22,13,25,23,24/E:(24,25)/F:14,19,12,11,18,10,9,17,8,7,16,6,5,15,3,1,2,4,21,20,22,13,25,24,23/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;w9;;w11;;;s3s5;s6s7;s8s9;s10s11;s12s14;s13;s20;s4s21;d13;s13;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-3,1.7321,0;-5,1.7321,0;-5.5,2.5981,0;-7.5,2.5981,0;-8,3.4641,0;-10,3.4641,0;-10.5,4.3301,0;-2,-5.1962,0;-12.5,4.3301,0;-1.5,.866,0;-4,1.7321,0;-6.5,2.5981,0;-9,3.4641,0;-11.5,4.3301,0;-1.5,-4.3301,0;-1,-3.4641,0;-.5,-2.5981,0;-3,-5.1962,0;-1.5,-6.0622,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-2.75,.433,0;-2.75,2.1651,0;-5.25,1.299,0;-5.25,3.0311,0;-7.75,2.1651,0;-7.75,3.8971,0;-10.25,3.0311,0;-10.25,4.7631,0;-12.5,3.8301,0;-12.5,4.8301,0;-13,4.3301,0;-1.5,1.366,0;-1.5,.366,0;-4,1.2321,0;-4,2.2321,0;-6.5,2.0981,0;-6.5,3.0981,0;-9,2.9641,0;-9,3.9641,0;-11.5,3.8301,0;-11.5,4.8301,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-1.433,-3.2141,0;-.567,-3.7141,0;-.933,-2.3481,0;-1.75,-6.4952,0;.799,-2.8481,0;

Duplicates DB07111

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07111.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07111.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07111.sdf

Formula	C₂₂H₃₂O₃
MW	344.49
InChIKey	IFRKCNPQVIJFAQ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	16
Unbranched_Chain	18
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	4.28
logP	5.5197
PSA	57.53
MR	107.958
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.44806
PM7_Total_Energy_ev	-4018.77743
PM7_Electronic_Energy_ev	-34090.93812
PM7_Dipole_Debye	3.67086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.289
PM7_LUMO_Energy_ev	-0.157
PM7_COSMO_Area_square_ang	385.71
PM7_COSMO_Volue_cubic_ang	498.1
PM7_Electron_Affinity_ev	0.157
PM7_Ionization_Energy_ev	9.289
PM7_Energy_Gap_ev	9.132
PM7_Global_Hardness_ev	4.566
PM7_Global_Softness_ev	0.21901007446342532
PM7_Chemical_Potential_ev	-4.723
PM7_Electronigativity_ev	4.723
PM7_Back_Donation_Energy_ev	-1.1415
PM7_Electrophilicity_ev	2.4426991896627244
OPENEYE_Name	(4~{S},5~{E},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid
SMILES	C(=CCC=CCC=CCC=CCC=CCC)C=CC(CCC(=O)O)O
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CC=C[C@H](CCC(=O)O)O
InChI	1/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+/t21-/m1/s1
AuxInfo	1/1/N:14,19,12,11,18,10,9,17,8,7,16,6,5,15,3,1,2,4,21,20,22,13,25,23,24/E:(24,25)/F:14,19,12,11,18,10,9,17,8,7,16,6,5,15,3,1,2,4,21,20,22,13,25,24,23/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;w9;;w11;;;s3s5;s6s7;s8s9;s10s11;s12s14;s13;s20;s4s21;d13;s13;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-3,1.7321,0;-5,1.7321,0;-5.5,2.5981,0;-7.5,2.5981,0;-8,3.4641,0;-10,3.4641,0;-10.5,4.3301,0;-2,-5.1962,0;-12.5,4.3301,0;-1.5,.866,0;-4,1.7321,0;-6.5,2.5981,0;-9,3.4641,0;-11.5,4.3301,0;-1.5,-4.3301,0;-1,-3.4641,0;-.5,-2.5981,0;-3,-5.1962,0;-1.5,-6.0622,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-2.75,.433,0;-2.75,2.1651,0;-5.25,1.299,0;-5.25,3.0311,0;-7.75,2.1651,0;-7.75,3.8971,0;-10.25,3.0311,0;-10.25,4.7631,0;-12.5,3.8301,0;-12.5,4.8301,0;-13,4.3301,0;-1.5,1.366,0;-1.5,.366,0;-4,1.2321,0;-4,2.2321,0;-6.5,2.0981,0;-6.5,3.0981,0;-9,2.9641,0;-9,3.9641,0;-11.5,3.8301,0;-11.5,4.8301,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-1.433,-3.2141,0;-.567,-3.7141,0;-.933,-2.3481,0;-1.75,-6.4952,0;.799,-2.8481,0;
Duplicates	DB07111
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07111.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07111.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07111.sdf