CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08175 (7745)

Formula C₁₆H₂₈O₃

MW 268.4

InChIKey MNYBEULOKRVZKY-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 4.195

PSA 46.53

MR 80.9728

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.30194

PM7_Total_Energy_ev -3229.83844

PM7_Electronic_Energy_ev -22807.28778

PM7_Dipole_Debye 3.71373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.606

PM7_LUMO_Energy_ev -0.576

PM7_COSMO_Area_square_ang 341.12

PM7_COSMO_Volue_cubic_ang 381.45

PM7_Electron_Affinity_ev 0.576

PM7_Ionization_Energy_ev 9.606

PM7_Energy_Gap_ev 9.03

PM7_Global_Hardness_ev 4.515

PM7_Global_Softness_ev 0.22148394241417496

PM7_Chemical_Potential_ev -5.091

PM7_Electronigativity_ev 5.091

PM7_Back_Donation_Energy_ev -1.12875

PM7_Electrophilicity_ev 2.8702415282392026

OPENEYE_Name (2~{E},4~{E},7~{S})-11-methoxy-3,7,11-trimethyl-dodeca-2,4-dienoic acid

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

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

InChI 1/C16H28O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H28O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,18)/b9-6+,14-12+/t13-/m1/s1

AuxInfo 1/1/N:7,6,8,9,10,3,12,11,1,13,14,2,15,4,5,16,17,18,19/E:(3,4)(17,18)/F:7,6,8,9,10,3,12,11,1,13,14,2,15,4,5,16,18,17,19/E:(3,4)/rA:47cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;s1w2;s2;s4;;;;;s3;;s12;s12;s7s11s13;s8s9s14;d5;s5;s10s16;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,1.7321,0;-1.5,.866,0;-2.5,-1.866,0;-6.5,-1.866,0;-7.5,-.866,0;-6.5,1.134,0;-1.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-5.5,-.866,0;-2.5,-.866,0;-6.5,-.866,0;1.5,.866,0;1.5,2.5981,0;-6.5,.134,0;.5,0,0;-.25,2.1651,0;-.25,-1.299,0;-1.5,.366,0;-2,.866,0;-1.5,1.366,0;-3,-1.866,0;-2,-1.866,0;-2.5,-2.366,0;-7,-1.866,0;-6,-1.866,0;-6.5,-2.366,0;-7.5,-.366,0;-7.5,-1.366,0;-8,-.866,0;-7,1.134,0;-6,1.134,0;-6.5,1.634,0;-1.5,-.366,0;-1.5,-1.366,0;-4.5,-.366,0;-4.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;-5.5,-1.366,0;-5.5,-.366,0;-2.5,-.366,0;2,2.5981,0;

Duplicates DB08175

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08175.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08175.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08175.sdf

Formula	C₁₆H₂₈O₃
MW	268.4
InChIKey	MNYBEULOKRVZKY-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	4.195
PSA	46.53
MR	80.9728
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.30194
PM7_Total_Energy_ev	-3229.83844
PM7_Electronic_Energy_ev	-22807.28778
PM7_Dipole_Debye	3.71373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.606
PM7_LUMO_Energy_ev	-0.576
PM7_COSMO_Area_square_ang	341.12
PM7_COSMO_Volue_cubic_ang	381.45
PM7_Electron_Affinity_ev	0.576
PM7_Ionization_Energy_ev	9.606
PM7_Energy_Gap_ev	9.03
PM7_Global_Hardness_ev	4.515
PM7_Global_Softness_ev	0.22148394241417496
PM7_Chemical_Potential_ev	-5.091
PM7_Electronigativity_ev	5.091
PM7_Back_Donation_Energy_ev	-1.12875
PM7_Electrophilicity_ev	2.8702415282392026
OPENEYE_Name	(2~{E},4~{E},7~{S})-11-methoxy-3,7,11-trimethyl-dodeca-2,4-dienoic acid
SMILES	C(=CCC(C)CCCC(C)(C)OC)C(=CC(=O)O)C
Canonical_SMILES	COC(CCC[C@@H](C/C=C/C(=C/C(=O)O)/C)C)(C)C
InChI	1/C16H28O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H28O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,18)/b9-6+,14-12+/t13-/m1/s1
AuxInfo	1/1/N:7,6,8,9,10,3,12,11,1,13,14,2,15,4,5,16,17,18,19/E:(3,4)(17,18)/F:7,6,8,9,10,3,12,11,1,13,14,2,15,4,5,16,18,17,19/E:(3,4)/rA:47cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;s1w2;s2;s4;;;;;s3;;s12;s12;s7s11s13;s8s9s14;d5;s5;s10s16;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,1.7321,0;-1.5,.866,0;-2.5,-1.866,0;-6.5,-1.866,0;-7.5,-.866,0;-6.5,1.134,0;-1.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-5.5,-.866,0;-2.5,-.866,0;-6.5,-.866,0;1.5,.866,0;1.5,2.5981,0;-6.5,.134,0;.5,0,0;-.25,2.1651,0;-.25,-1.299,0;-1.5,.366,0;-2,.866,0;-1.5,1.366,0;-3,-1.866,0;-2,-1.866,0;-2.5,-2.366,0;-7,-1.866,0;-6,-1.866,0;-6.5,-2.366,0;-7.5,-.366,0;-7.5,-1.366,0;-8,-.866,0;-7,1.134,0;-6,1.134,0;-6.5,1.634,0;-1.5,-.366,0;-1.5,-1.366,0;-4.5,-.366,0;-4.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;-5.5,-1.366,0;-5.5,-.366,0;-2.5,-.366,0;2,2.5981,0;
Duplicates	DB08175
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08175.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08175.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08175.sdf