CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04039_t1 (4335)

Formula C₁₅H₂₇O₃

MW 255.38

InChIKey IJFYELBKRMRGEY-VBLUWHJINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 46

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 14

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.65

logP 4.8239

PSA 57.53

MR 77.0886

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.81659

PM7_Total_Energy_ev -3096.26106

PM7_Electronic_Energy_ev -19474.06859

PM7_Dipole_Debye 35.57197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.827

PM7_LUMO_Energy_ev 4.816

PM7_COSMO_Area_square_ang 349.18

PM7_COSMO_Volue_cubic_ang 358.34

PM7_Electron_Affinity_ev -4.816

PM7_Ionization_Energy_ev 4.827

PM7_Energy_Gap_ev 9.643

PM7_Global_Hardness_ev 4.8215

PM7_Global_Softness_ev 0.20740433475059628

PM7_Chemical_Potential_ev -0.0055

PM7_Electronigativity_ev 0.0055

PM7_Back_Donation_Energy_ev -1.205375

PM7_Electrophilicity_ev 0.00000313699056310276

OPENEYE_Name (~{Z})-3-hydroxypentadec-2-enoate

SMILES C(=CC(=O)[O-])(CCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCC/C(=C/C(=O)O)/O

InChI 1/C15H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18/h13,16H,2-12H2,1H3,(H,17,18)/p-1/fC15H27O3/q-1

InChI_3D 1S/C15H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18/h13,16H,2-12H2,1H3,(H,17,18)/b14-13-

AuxInfo 1/1/N:3,6,8,10,12,14,15,13,11,9,7,5,4,1,2,16,17,18/E:(17,18)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1s2;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;s1;d2;s2;s3;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:;1.5,-.866,0;-6,-10.3923,0;1,0,0;-.5,-.866,0;-5.5,-9.5263,0;-1,-1.7321,0;-5,-8.6603,0;-1.5,-2.5981,0;-4.5,-7.7942,0;-2,-3.4641,0;-4,-6.9282,0;-2.5,-4.3301,0;-3.5,-6.0622,0;-3,-5.1962,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;1.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-.25,1.299,0;

Duplicates DB04039_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04039_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04039_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04039_t1.sdf

Formula	C₁₅H₂₇O₃
MW	255.38
InChIKey	IJFYELBKRMRGEY-VBLUWHJINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	46
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	14
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.65
logP	4.8239
PSA	57.53
MR	77.0886
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.81659
PM7_Total_Energy_ev	-3096.26106
PM7_Electronic_Energy_ev	-19474.06859
PM7_Dipole_Debye	35.57197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.827
PM7_LUMO_Energy_ev	4.816
PM7_COSMO_Area_square_ang	349.18
PM7_COSMO_Volue_cubic_ang	358.34
PM7_Electron_Affinity_ev	-4.816
PM7_Ionization_Energy_ev	4.827
PM7_Energy_Gap_ev	9.643
PM7_Global_Hardness_ev	4.8215
PM7_Global_Softness_ev	0.20740433475059628
PM7_Chemical_Potential_ev	-0.0055
PM7_Electronigativity_ev	0.0055
PM7_Back_Donation_Energy_ev	-1.205375
PM7_Electrophilicity_ev	0.00000313699056310276
OPENEYE_Name	(~{Z})-3-hydroxypentadec-2-enoate
SMILES	C(=CC(=O)[O-])(CCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCC/C(=C/C(=O)O)/O
InChI	1/C15H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18/h13,16H,2-12H2,1H3,(H,17,18)/p-1/fC15H27O3/q-1
InChI_3D	1S/C15H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18/h13,16H,2-12H2,1H3,(H,17,18)/b14-13-
AuxInfo	1/1/N:3,6,8,10,12,14,15,13,11,9,7,5,4,1,2,16,17,18/E:(17,18)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1s2;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;s1;d2;s2;s3;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:;1.5,-.866,0;-6,-10.3923,0;1,0,0;-.5,-.866,0;-5.5,-9.5263,0;-1,-1.7321,0;-5,-8.6603,0;-1.5,-2.5981,0;-4.5,-7.7942,0;-2,-3.4641,0;-4,-6.9282,0;-2.5,-4.3301,0;-3.5,-6.0622,0;-3,-5.1962,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;1.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-.25,1.299,0;
Duplicates	DB04039_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04039_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04039_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04039_t1.sdf