CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08887 (8513)

Formula C₂₂H₃₄O₂

MW 330.51

InChIKey SSQPWTVBQMWLSZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 15

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.62

logP 6.4712

PSA 26.3

MR 106.783

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.74101

PM7_Total_Energy_ev -3750.87194

PM7_Electronic_Energy_ev -33212.19546

PM7_Dipole_Debye 1.8001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.538

PM7_LUMO_Energy_ev 0.903

PM7_COSMO_Area_square_ang 367.36

PM7_COSMO_Volue_cubic_ang 496.25

PM7_Electron_Affinity_ev -0.903

PM7_Ionization_Energy_ev 9.538

PM7_Energy_Gap_ev 10.441

PM7_Global_Hardness_ev 5.2205

PM7_Global_Softness_ev 0.19155253328225266

PM7_Chemical_Potential_ev -4.3175

PM7_Electronigativity_ev 4.3175

PM7_Back_Donation_Energy_ev -1.305125

PM7_Electrophilicity_ev 1.7853468298055741

OPENEYE_Name ethyl (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate

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

Canonical_SMILES CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)OCC

InChI 1/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3

InChI_3D 1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-

AuxInfo 1/0/N:12,13,18,22,9,7,16,5,3,14,1,2,15,4,6,17,8,10,19,21,20,11,23,24/rA:58nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;s1s3;s2s4;s5s7;s6s8;s9s12;s10;s11;s19s20;s13;d11;s11s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;1,-5.1962,0;-1,5.1962,0;.5,-6.0622,0;-3.5,-6.0622,0;-2,6.9282,0;-6,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;-.5,-6.0622,0;-2.5,-6.0622,0;-1.5,-6.0622,0;-5,-5.1962,0;-4,-6.9282,0;-4,-5.1962,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;1.5,-5.1962,0;-.5,5.1962,0;.75,-6.4952,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-6,-4.6962,0;-6,-5.6962,0;-6.5,-5.1962,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;-1.933,5.8122,0;-1.067,6.3122,0;-.5,-5.5622,0;-.5,-6.5622,0;-2.5,-6.5622,0;-2.5,-5.5622,0;-1.5,-5.5622,0;-1.5,-6.5622,0;-5,-5.6962,0;-5,-4.6962,0;

Duplicates DB08887

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08887.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08887.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08887.sdf

Formula	C₂₂H₃₄O₂
MW	330.51
InChIKey	SSQPWTVBQMWLSZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	15
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.62
logP	6.4712
PSA	26.3
MR	106.783
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.74101
PM7_Total_Energy_ev	-3750.87194
PM7_Electronic_Energy_ev	-33212.19546
PM7_Dipole_Debye	1.8001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.538
PM7_LUMO_Energy_ev	0.903
PM7_COSMO_Area_square_ang	367.36
PM7_COSMO_Volue_cubic_ang	496.25
PM7_Electron_Affinity_ev	-0.903
PM7_Ionization_Energy_ev	9.538
PM7_Energy_Gap_ev	10.441
PM7_Global_Hardness_ev	5.2205
PM7_Global_Softness_ev	0.19155253328225266
PM7_Chemical_Potential_ev	-4.3175
PM7_Electronigativity_ev	4.3175
PM7_Back_Donation_Energy_ev	-1.305125
PM7_Electrophilicity_ev	1.7853468298055741
OPENEYE_Name	ethyl (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILES	C(=CCC=CCC=CCCCC(=O)OCC)CC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)OCC
InChI	1/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3
InChI_3D	1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-
AuxInfo	1/0/N:12,13,18,22,9,7,16,5,3,14,1,2,15,4,6,17,8,10,19,21,20,11,23,24/rA:58nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;s1s3;s2s4;s5s7;s6s8;s9s12;s10;s11;s19s20;s13;d11;s11s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;1,-5.1962,0;-1,5.1962,0;.5,-6.0622,0;-3.5,-6.0622,0;-2,6.9282,0;-6,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;-.5,-6.0622,0;-2.5,-6.0622,0;-1.5,-6.0622,0;-5,-5.1962,0;-4,-6.9282,0;-4,-5.1962,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;1.5,-5.1962,0;-.5,5.1962,0;.75,-6.4952,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-6,-4.6962,0;-6,-5.6962,0;-6.5,-5.1962,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;-1.933,5.8122,0;-1.067,6.3122,0;-.5,-5.5622,0;-.5,-6.5622,0;-2.5,-6.5622,0;-2.5,-5.5622,0;-1.5,-5.5622,0;-1.5,-6.5622,0;-5,-5.6962,0;-5,-4.6962,0;
Duplicates	DB08887
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08887.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08887.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08887.sdf