CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00159 (74)

Formula C₂₀H₃₀O₂

MW 302.46

InChIKey JAZBEHYOTPTENJ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 14

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.48

logP 5.9927

PSA 37.3

MR 97.6558

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.53754

PM7_Total_Energy_ev -3451.25648

PM7_Electronic_Energy_ev -27943.77106

PM7_Dipole_Debye 1.50978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.642

PM7_LUMO_Energy_ev 0.792

PM7_COSMO_Area_square_ang 350.9

PM7_COSMO_Volue_cubic_ang 449.59

PM7_Electron_Affinity_ev -0.792

PM7_Ionization_Energy_ev 9.642

PM7_Energy_Gap_ev 10.434

PM7_Global_Hardness_ev 5.217

PM7_Global_Softness_ev 0.19168104274487252

PM7_Chemical_Potential_ev -4.425

PM7_Electronigativity_ev 4.425

PM7_Back_Donation_Energy_ev -1.30425

PM7_Electrophilicity_ev 1.87661730879816

OPENEYE_Name (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoic acid

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

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

InChI 1/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-

AuxInfo 1/1/N:12,17,9,7,15,5,3,13,1,2,14,4,6,16,8,10,18,20,19,11,21,22/E:(21,22)/F:12,17,9,7,15,5,3,13,1,2,14,4,6,16,8,10,18,20,19,11,22,21/rA:52nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;s1s3;s2s4;s5s7;s6s8;s9s12;s10;s11;s18s19;d11;s11;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;s20;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;2.5,-9.5263,0;-2,6.9282,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;1,-6.9282,0;2,-8.6603,0;1.5,-7.7942,0;2,-10.3923,0;3.5,-9.5263,0;.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;0,-6.0622,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-.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;1.433,-6.6782,0;.567,-7.1782,0;1.567,-8.9103,0;2.433,-8.4103,0;1.933,-7.5442,0;1.067,-8.0442,0;3.75,-9.9593,0;

Duplicates DB00159

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00159.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00159.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00159.sdf

Formula	C₂₀H₃₀O₂
MW	302.46
InChIKey	JAZBEHYOTPTENJ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	14
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.48
logP	5.9927
PSA	37.3
MR	97.6558
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.53754
PM7_Total_Energy_ev	-3451.25648
PM7_Electronic_Energy_ev	-27943.77106
PM7_Dipole_Debye	1.50978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.642
PM7_LUMO_Energy_ev	0.792
PM7_COSMO_Area_square_ang	350.9
PM7_COSMO_Volue_cubic_ang	449.59
PM7_Electron_Affinity_ev	-0.792
PM7_Ionization_Energy_ev	9.642
PM7_Energy_Gap_ev	10.434
PM7_Global_Hardness_ev	5.217
PM7_Global_Softness_ev	0.19168104274487252
PM7_Chemical_Potential_ev	-4.425
PM7_Electronigativity_ev	4.425
PM7_Back_Donation_Energy_ev	-1.30425
PM7_Electrophilicity_ev	1.87661730879816
OPENEYE_Name	(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoic acid
SMILES	C(=CCC=CCC=CCCCC(=O)O)CC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)O
InChI	1/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-
AuxInfo	1/1/N:12,17,9,7,15,5,3,13,1,2,14,4,6,16,8,10,18,20,19,11,21,22/E:(21,22)/F:12,17,9,7,15,5,3,13,1,2,14,4,6,16,8,10,18,20,19,11,22,21/rA:52nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;s1s3;s2s4;s5s7;s6s8;s9s12;s10;s11;s18s19;d11;s11;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;s20;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;2.5,-9.5263,0;-2,6.9282,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;1,-6.9282,0;2,-8.6603,0;1.5,-7.7942,0;2,-10.3923,0;3.5,-9.5263,0;.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;0,-6.0622,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-.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;1.433,-6.6782,0;.567,-7.1782,0;1.567,-8.9103,0;2.433,-8.4103,0;1.933,-7.5442,0;1.067,-8.0442,0;3.75,-9.9593,0;
Duplicates	DB00159
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00159.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00159.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00159.sdf