CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00154 (66)

Formula C₂₀H₃₄O₂

MW 306.49

InChIKey HOBAELRKJCKHQD-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 16

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 1

XLogP3 0

XLogP 5.79

logP 6.4407

PSA 37.3

MR 98.6038

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.8731

PM7_Total_Energy_ev -3506.81299

PM7_Electronic_Energy_ev -28809.08323

PM7_Dipole_Debye 1.47605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.624

PM7_LUMO_Energy_ev 0.804

PM7_COSMO_Area_square_ang 369.95

PM7_COSMO_Volue_cubic_ang 460.81

PM7_Electron_Affinity_ev -0.804

PM7_Ionization_Energy_ev 9.624

PM7_Energy_Gap_ev 10.428

PM7_Global_Hardness_ev 5.214

PM7_Global_Softness_ev 0.19179133103183735

PM7_Chemical_Potential_ev -4.41

PM7_Electronigativity_ev 4.41

PM7_Back_Donation_Energy_ev -1.3035

PM7_Electrophilicity_ev 1.864988492520138

OPENEYE_Name (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoic acid

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

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

InChI 1/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-

AuxInfo 1/1/N:8,14,18,15,11,5,3,9,1,2,10,4,6,12,16,19,20,17,13,7,21,22/E:(21,22)/F:8,14,18,15,11,5,3,9,1,2,10,4,6,12,16,19,20,17,13,7,22,21/rA:56nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7;s8;s11;s12;s13;s14s15;s16;s17s19;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;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;3.5,-9.5263,0;4.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,-8.6603,0;3.5,2.5981,0;1.5,2.5981,0;1,-5.1962,0;2.5,-7.7942,0;2.5,2.5981,0;1.5,-6.0622,0;2,-6.9282,0;3,-10.3923,0;4.5,-9.5263,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;2.567,-8.9103,0;3.433,-8.4103,0;3.5,3.0981,0;3.5,2.0981,0;1.5,2.0981,0;1.5,3.0981,0;1.433,-4.9462,0;.567,-5.4462,0;2.067,-8.0442,0;2.933,-7.5442,0;2.5,3.0981,0;2.5,2.0981,0;1.933,-5.8122,0;1.067,-6.3122,0;1.567,-7.1782,0;2.433,-6.6782,0;4.75,-9.9593,0;

Duplicates DB00154

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00154.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00154.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00154.sdf

Formula	C₂₀H₃₄O₂
MW	306.49
InChIKey	HOBAELRKJCKHQD-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	16
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	1
XLogP3	0
XLogP	5.79
logP	6.4407
PSA	37.3
MR	98.6038
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.8731
PM7_Total_Energy_ev	-3506.81299
PM7_Electronic_Energy_ev	-28809.08323
PM7_Dipole_Debye	1.47605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.624
PM7_LUMO_Energy_ev	0.804
PM7_COSMO_Area_square_ang	369.95
PM7_COSMO_Volue_cubic_ang	460.81
PM7_Electron_Affinity_ev	-0.804
PM7_Ionization_Energy_ev	9.624
PM7_Energy_Gap_ev	10.428
PM7_Global_Hardness_ev	5.214
PM7_Global_Softness_ev	0.19179133103183735
PM7_Chemical_Potential_ev	-4.41
PM7_Electronigativity_ev	4.41
PM7_Back_Donation_Energy_ev	-1.3035
PM7_Electrophilicity_ev	1.864988492520138
OPENEYE_Name	(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoic acid
SMILES	C(=CCC=CCCCCCCC(=O)O)CC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)O
InChI	1/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-
AuxInfo	1/1/N:8,14,18,15,11,5,3,9,1,2,10,4,6,12,16,19,20,17,13,7,21,22/E:(21,22)/F:8,14,18,15,11,5,3,9,1,2,10,4,6,12,16,19,20,17,13,7,22,21/rA:56nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7;s8;s11;s12;s13;s14s15;s16;s17s19;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;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;3.5,-9.5263,0;4.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,-8.6603,0;3.5,2.5981,0;1.5,2.5981,0;1,-5.1962,0;2.5,-7.7942,0;2.5,2.5981,0;1.5,-6.0622,0;2,-6.9282,0;3,-10.3923,0;4.5,-9.5263,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;2.567,-8.9103,0;3.433,-8.4103,0;3.5,3.0981,0;3.5,2.0981,0;1.5,2.0981,0;1.5,3.0981,0;1.433,-4.9462,0;.567,-5.4462,0;2.067,-8.0442,0;2.933,-7.5442,0;2.5,3.0981,0;2.5,2.0981,0;1.933,-5.8122,0;1.067,-6.3122,0;1.567,-7.1782,0;2.433,-6.6782,0;4.75,-9.9593,0;
Duplicates	DB00154
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00154.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00154.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00154.sdf