CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03831 (4122)

Formula C₂₁H₄₀O₄

MW 356.54

InChIKey JPJYKWFFJCWMPK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 21

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.18

logP 4.9203

PSA 66.76

MR 106.196

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.21485

PM7_Total_Energy_ev -4301.96388

PM7_Electronic_Energy_ev -37371.56949

PM7_Dipole_Debye 2.24404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.655

PM7_LUMO_Energy_ev 0.58

PM7_COSMO_Area_square_ang 422.05

PM7_COSMO_Volue_cubic_ang 527.07

PM7_Electron_Affinity_ev -0.58

PM7_Ionization_Energy_ev 9.655

PM7_Energy_Gap_ev 10.235

PM7_Global_Hardness_ev 5.1175

PM7_Global_Softness_ev 0.19540791402051783

PM7_Chemical_Potential_ev -4.5375

PM7_Electronigativity_ev 4.5375

PM7_Back_Donation_Energy_ev -1.279375

PM7_Electrophilicity_ev 2.011617611138251

OPENEYE_Name [(~{Z})-octadec-9-enyl] (2~{R})-2,3-dihydroxypropanoate

SMILES C(=CCCCCCCCCOC(=O)C(CO)O)CCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCOC(=O)[C@@H](CO)O

InChI 1/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)20(23)19-22/h9-10,20,22-23H,2-8,11-19H2,1H3

InChI_3D 1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)20(23)19-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m1/s1

AuxInfo 1/0/N:4,7,10,13,14,11,8,5,1,2,6,9,12,15,16,17,18,19,20,21,3,23,24,22,25/rA:65cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s15;s16;s17;s18;;s3s20;d3;s20;s21;s3s19;s1;s2;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;s23;s24;/rC:;-.5,-.866,0;5,-8.6603,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;6,-10.3923,0;5.5,-9.5263,0;5.5,-7.7942,0;6.5,-11.2583,0;6.366,-9.0263,0;4,-8.6603,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;6.433,-10.1423,0;5.567,-10.6423,0;5.067,-9.7763,0;7,-11.2583,0;6.366,-8.5263,0;

Duplicates DB03831

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03831.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03831.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03831.sdf

Formula	C₂₁H₄₀O₄
MW	356.54
InChIKey	JPJYKWFFJCWMPK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	21
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.18
logP	4.9203
PSA	66.76
MR	106.196
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.21485
PM7_Total_Energy_ev	-4301.96388
PM7_Electronic_Energy_ev	-37371.56949
PM7_Dipole_Debye	2.24404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.655
PM7_LUMO_Energy_ev	0.58
PM7_COSMO_Area_square_ang	422.05
PM7_COSMO_Volue_cubic_ang	527.07
PM7_Electron_Affinity_ev	-0.58
PM7_Ionization_Energy_ev	9.655
PM7_Energy_Gap_ev	10.235
PM7_Global_Hardness_ev	5.1175
PM7_Global_Softness_ev	0.19540791402051783
PM7_Chemical_Potential_ev	-4.5375
PM7_Electronigativity_ev	4.5375
PM7_Back_Donation_Energy_ev	-1.279375
PM7_Electrophilicity_ev	2.011617611138251
OPENEYE_Name	[(~{Z})-octadec-9-enyl] (2~{R})-2,3-dihydroxypropanoate
SMILES	C(=CCCCCCCCCOC(=O)C(CO)O)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCOC(=O)[C@@H](CO)O
InChI	1/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)20(23)19-22/h9-10,20,22-23H,2-8,11-19H2,1H3
InChI_3D	1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)20(23)19-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m1/s1
AuxInfo	1/0/N:4,7,10,13,14,11,8,5,1,2,6,9,12,15,16,17,18,19,20,21,3,23,24,22,25/rA:65cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s15;s16;s17;s18;;s3s20;d3;s20;s21;s3s19;s1;s2;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;s23;s24;/rC:;-.5,-.866,0;5,-8.6603,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;6,-10.3923,0;5.5,-9.5263,0;5.5,-7.7942,0;6.5,-11.2583,0;6.366,-9.0263,0;4,-8.6603,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;6.433,-10.1423,0;5.567,-10.6423,0;5.067,-9.7763,0;7,-11.2583,0;6.366,-8.5263,0;
Duplicates	DB03831
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03831.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03831.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03831.sdf