CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01814 (2041)

Formula C₂₈H₅₄O₄

MW 454.73

InChIKey WLKQLKMXKFGMQI-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 85

Rotat_Bonds 27

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 10.33

logP 8.9949

PSA 63.6

MR 139.767

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -312.76516

PM7_Total_Energy_ev -5353.39112

PM7_Electronic_Energy_ev -53191.65576

PM7_Dipole_Debye 3.56241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.635

PM7_LUMO_Energy_ev 0.742

PM7_COSMO_Area_square_ang 527.02

PM7_COSMO_Volue_cubic_ang 678.93

PM7_Electron_Affinity_ev -0.742

PM7_Ionization_Energy_ev 10.635

PM7_Energy_Gap_ev 11.377

PM7_Global_Hardness_ev 5.6885

PM7_Global_Softness_ev 0.17579326711786938

PM7_Chemical_Potential_ev -4.9465

PM7_Electronigativity_ev 4.9465

PM7_Back_Donation_Energy_ev -1.422125

PM7_Electrophilicity_ev 2.150642722158741

OPENEYE_Name (3~{S})-3-tridecanoyloxypentadecanoic acid

SMILES C(=O)(CC(CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCC[C@@H](CC(=O)O)OC(=O)CCCCCCCCCCCC

InChI 1/C28H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-27(29)30)32-28(31)24-22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,29,30)/f/h29H

InChI_3D 1S/C28H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-27(29)30)32-28(31)24-22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,29,30)/t26-/m0/s1

AuxInfo 1/1/N:4,3,8,7,11,10,14,13,17,16,20,19,22,21,23,18,24,15,25,12,26,9,27,6,5,28,1,2,29,31,30,32/E:(29,30)/F:4,3,8,7,11,10,14,13,17,16,20,19,22,21,23,18,24,15,25,12,26,9,27,6,5,28,1,2,31,29,30,32/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s20;s22;s23;s24;s25;s26;s5s27;d1;d2;s1;s2s28;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;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;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s31;/rC:;.7321,-1.7321,0;11.1244,-7.7321,0;-7,-12.1244,0;-.5,-.866,0;1.5981,-2.2321,0;10.2583,-7.2321,0;-6.5,-11.2583,0;2.4641,-2.7321,0;9.3923,-6.7321,0;-6,-10.3923,0;3.3301,-3.2321,0;8.5263,-6.2321,0;-5.5,-9.5263,0;4.1962,-3.7321,0;7.6603,-5.7321,0;-5,-8.6603,0;5.0622,-4.2321,0;6.7942,-5.2321,0;-4.5,-7.7942,0;5.9282,-4.7321,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;.7321,-.7321,0;-.5,.866,0;-.134,-2.2321,0;11.3744,-7.299,0;10.8744,-8.1651,0;11.5574,-7.9821,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;-.933,-.616,0;-.067,-1.116,0;1.8481,-1.799,0;1.3481,-2.6651,0;10.0083,-7.6651,0;10.5083,-6.799,0;-6.067,-11.5083,0;-6.933,-11.0083,0;2.7141,-2.299,0;2.2141,-3.1651,0;9.1423,-7.1651,0;9.6423,-6.299,0;-5.567,-10.6423,0;-6.433,-10.1423,0;3.5801,-2.799,0;3.0801,-3.6651,0;8.2763,-6.6651,0;8.7763,-5.799,0;-5.067,-9.7763,0;-5.933,-9.2763,0;4.4462,-3.299,0;3.9462,-4.1651,0;7.4103,-6.1651,0;7.9103,-5.299,0;-5.433,-8.4103,0;-4.567,-8.9103,0;5.3122,-3.799,0;4.8122,-4.6651,0;6.5442,-5.6651,0;7.0442,-4.799,0;-4.933,-7.5442,0;-4.067,-8.0442,0;6.1782,-4.299,0;5.6782,-5.1651,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.25,1.299,0;

Duplicates DB01814

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01814.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01814.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01814.sdf

Formula	C₂₈H₅₄O₄
MW	454.73
InChIKey	WLKQLKMXKFGMQI-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	85
Rotat_Bonds	27
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	10.33
logP	8.9949
PSA	63.6
MR	139.767
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-312.76516
PM7_Total_Energy_ev	-5353.39112
PM7_Electronic_Energy_ev	-53191.65576
PM7_Dipole_Debye	3.56241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.635
PM7_LUMO_Energy_ev	0.742
PM7_COSMO_Area_square_ang	527.02
PM7_COSMO_Volue_cubic_ang	678.93
PM7_Electron_Affinity_ev	-0.742
PM7_Ionization_Energy_ev	10.635
PM7_Energy_Gap_ev	11.377
PM7_Global_Hardness_ev	5.6885
PM7_Global_Softness_ev	0.17579326711786938
PM7_Chemical_Potential_ev	-4.9465
PM7_Electronigativity_ev	4.9465
PM7_Back_Donation_Energy_ev	-1.422125
PM7_Electrophilicity_ev	2.150642722158741
OPENEYE_Name	(3~{S})-3-tridecanoyloxypentadecanoic acid
SMILES	C(=O)(CC(CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCC[C@@H](CC(=O)O)OC(=O)CCCCCCCCCCCC
InChI	1/C28H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-27(29)30)32-28(31)24-22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,29,30)/f/h29H
InChI_3D	1S/C28H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-27(29)30)32-28(31)24-22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,29,30)/t26-/m0/s1
AuxInfo	1/1/N:4,3,8,7,11,10,14,13,17,16,20,19,22,21,23,18,24,15,25,12,26,9,27,6,5,28,1,2,29,31,30,32/E:(29,30)/F:4,3,8,7,11,10,14,13,17,16,20,19,22,21,23,18,24,15,25,12,26,9,27,6,5,28,1,2,31,29,30,32/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s20;s22;s23;s24;s25;s26;s5s27;d1;d2;s1;s2s28;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;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;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s31;/rC:;.7321,-1.7321,0;11.1244,-7.7321,0;-7,-12.1244,0;-.5,-.866,0;1.5981,-2.2321,0;10.2583,-7.2321,0;-6.5,-11.2583,0;2.4641,-2.7321,0;9.3923,-6.7321,0;-6,-10.3923,0;3.3301,-3.2321,0;8.5263,-6.2321,0;-5.5,-9.5263,0;4.1962,-3.7321,0;7.6603,-5.7321,0;-5,-8.6603,0;5.0622,-4.2321,0;6.7942,-5.2321,0;-4.5,-7.7942,0;5.9282,-4.7321,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;.7321,-.7321,0;-.5,.866,0;-.134,-2.2321,0;11.3744,-7.299,0;10.8744,-8.1651,0;11.5574,-7.9821,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;-.933,-.616,0;-.067,-1.116,0;1.8481,-1.799,0;1.3481,-2.6651,0;10.0083,-7.6651,0;10.5083,-6.799,0;-6.067,-11.5083,0;-6.933,-11.0083,0;2.7141,-2.299,0;2.2141,-3.1651,0;9.1423,-7.1651,0;9.6423,-6.299,0;-5.567,-10.6423,0;-6.433,-10.1423,0;3.5801,-2.799,0;3.0801,-3.6651,0;8.2763,-6.6651,0;8.7763,-5.799,0;-5.067,-9.7763,0;-5.933,-9.2763,0;4.4462,-3.299,0;3.9462,-4.1651,0;7.4103,-6.1651,0;7.9103,-5.299,0;-5.433,-8.4103,0;-4.567,-8.9103,0;5.3122,-3.799,0;4.8122,-4.6651,0;6.5442,-5.6651,0;7.0442,-4.799,0;-4.933,-7.5442,0;-4.067,-8.0442,0;6.1782,-4.299,0;5.6782,-5.1651,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.25,1.299,0;
Duplicates	DB01814
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01814.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01814.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01814.sdf