CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04747_p7 (5077)

Formula C₁₈H₂₉O₂

MW 277.43

InChIKey ZSXWVPXJLXTOQQ-FYXKBLFDNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 50

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 14

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.33

logP 5.6605

PSA 37.3

MR 88.9898

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.44583

PM7_Total_Energy_ev -3194.98919

PM7_Electronic_Energy_ev -20720.02186

PM7_Dipole_Debye 44.78381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.333

PM7_LUMO_Energy_ev 0.793

PM7_COSMO_Area_square_ang 391.74

PM7_COSMO_Volue_cubic_ang 402.8

PM7_Electron_Affinity_ev -0.793

PM7_Ionization_Energy_ev 4.333

PM7_Energy_Gap_ev 5.126

PM7_Global_Hardness_ev 2.563

PM7_Global_Softness_ev 0.3901677721420211

PM7_Chemical_Potential_ev -1.77

PM7_Electronigativity_ev 1.77

PM7_Back_Donation_Energy_ev -0.64075

PM7_Electrophilicity_ev 0.6111783066718689

OPENEYE_Name (11~{E},13~{E},15~{Z})-octadeca-11,13,15-trienoate

SMILES C(=CC=CCCCCCCCCCC(=O)[O-])C=CCC

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

InChI 1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-8H,2,9-17H2,1H3,(H,19,20)/p-1/fC18H29O2/q-1

InChI_3D 1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-8H,2,9-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+

AuxInfo 1/1/N:8,9,5,3,1,2,4,6,10,12,14,16,18,17,15,13,11,7,19,20/E:(19,20)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;;s5s8;s6;s7;s10;s11;s12;s13;s14;s15;s16s17;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;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;4.5,-11.2583,0;-2.5,2.5981,0;-2,1.7321,0;0,-3.4641,0;4,-10.3923,0;.5,-4.3301,0;3.5,-9.5263,0;1,-5.1962,0;3,-8.6603,0;1.5,-6.0622,0;2.5,-7.7942,0;2,-6.9282,0;4,-12.1244,0;5.5,-11.2583,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-1.75,.433,0;-1,-2.5981,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.75,3.0311,0;-1.567,1.9821,0;-2.433,1.4821,0;.433,-3.2141,0;-.433,-3.7141,0;3.567,-10.6423,0;4.433,-10.1423,0;.933,-4.0801,0;.067,-4.5801,0;3.067,-9.7763,0;3.933,-9.2763,0;1.433,-4.9462,0;.567,-5.4462,0;2.567,-8.9103,0;3.433,-8.4103,0;1.933,-5.8122,0;1.067,-6.3122,0;2.067,-8.0442,0;2.933,-7.5442,0;2.433,-6.6782,0;1.567,-7.1782,0;

Duplicates DB04747_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04747_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04747_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04747_p7.sdf

Formula	C₁₈H₂₉O₂
MW	277.43
InChIKey	ZSXWVPXJLXTOQQ-FYXKBLFDNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	50
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	14
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.33
logP	5.6605
PSA	37.3
MR	88.9898
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.44583
PM7_Total_Energy_ev	-3194.98919
PM7_Electronic_Energy_ev	-20720.02186
PM7_Dipole_Debye	44.78381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.333
PM7_LUMO_Energy_ev	0.793
PM7_COSMO_Area_square_ang	391.74
PM7_COSMO_Volue_cubic_ang	402.8
PM7_Electron_Affinity_ev	-0.793
PM7_Ionization_Energy_ev	4.333
PM7_Energy_Gap_ev	5.126
PM7_Global_Hardness_ev	2.563
PM7_Global_Softness_ev	0.3901677721420211
PM7_Chemical_Potential_ev	-1.77
PM7_Electronigativity_ev	1.77
PM7_Back_Donation_Energy_ev	-0.64075
PM7_Electrophilicity_ev	0.6111783066718689
OPENEYE_Name	(11~{E},13~{E},15~{Z})-octadeca-11,13,15-trienoate
SMILES	C(=CC=CCCCCCCCCCC(=O)[O-])C=CCC
Canonical_SMILES	CC/C=CC=CC=CCCCCCCCCCC(=O)O
InChI	1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-8H,2,9-17H2,1H3,(H,19,20)/p-1/fC18H29O2/q-1
InChI_3D	1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-8H,2,9-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+
AuxInfo	1/1/N:8,9,5,3,1,2,4,6,10,12,14,16,18,17,15,13,11,7,19,20/E:(19,20)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;;s5s8;s6;s7;s10;s11;s12;s13;s14;s15;s16s17;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;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;4.5,-11.2583,0;-2.5,2.5981,0;-2,1.7321,0;0,-3.4641,0;4,-10.3923,0;.5,-4.3301,0;3.5,-9.5263,0;1,-5.1962,0;3,-8.6603,0;1.5,-6.0622,0;2.5,-7.7942,0;2,-6.9282,0;4,-12.1244,0;5.5,-11.2583,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-1.75,.433,0;-1,-2.5981,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.75,3.0311,0;-1.567,1.9821,0;-2.433,1.4821,0;.433,-3.2141,0;-.433,-3.7141,0;3.567,-10.6423,0;4.433,-10.1423,0;.933,-4.0801,0;.067,-4.5801,0;3.067,-9.7763,0;3.933,-9.2763,0;1.433,-4.9462,0;.567,-5.4462,0;2.567,-8.9103,0;3.433,-8.4103,0;1.933,-5.8122,0;1.067,-6.3122,0;2.067,-8.0442,0;2.933,-7.5442,0;2.433,-6.6782,0;1.567,-7.1782,0;
Duplicates	DB04747_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04747_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04747_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04747_p7.sdf