CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37251_t1 (12029)

Formula C₁₆H₂₉O₃

MW 269.4

InChIKey BQUVTVVCCINQGQ-CHWYRKQBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 49

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 15

Unbranched_Chain 13

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 6.14

logP 5.214

PSA 57.53

MR 81.8956

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.07542

PM7_Total_Energy_ev -3245.79904

PM7_Electronic_Energy_ev -21191.82693

PM7_Dipole_Debye 33.34129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.622

PM7_LUMO_Energy_ev 4.872

PM7_COSMO_Area_square_ang 367.12

PM7_COSMO_Volue_cubic_ang 383.63

PM7_Electron_Affinity_ev -4.872

PM7_Ionization_Energy_ev 4.622

PM7_Energy_Gap_ev 9.494

PM7_Global_Hardness_ev 4.747

PM7_Global_Softness_ev 0.2106593638087213

PM7_Chemical_Potential_ev 0.125

PM7_Electronigativity_ev -0.125

PM7_Back_Donation_Energy_ev -1.18675

PM7_Electrophilicity_ev 0.0016457762797556352

OPENEYE_Name (~{E})-3-hydroxyhexadec-2-enoate

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

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

InChI 1/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h14,17H,2-13H2,1H3,(H,18,19)/p-1/fC16H29O3/q-1

InChI_3D 1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h14,17H,2-13H2,1H3,(H,18,19)/b15-14+

AuxInfo 1/1/N:3,6,8,10,12,14,16,15,13,11,9,7,5,4,1,2,17,18,19/E:(18,19)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1s2;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;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;s16;s17;/rC:;1.5,-.866,0;-6.5,-11.2583,0;1,0,0;-.5,-.866,0;-6,-10.3923,0;-1,-1.7321,0;-5.5,-9.5263,0;-1.5,-2.5981,0;-5,-8.6603,0;-2,-3.4641,0;-4.5,-7.7942,0;-2.5,-4.3301,0;-4,-6.9282,0;-3,-5.1962,0;-3.5,-6.0622,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;1.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-.25,1.299,0;

Duplicates ChEBI37251_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37251_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37251_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37251_t1.sdf

Formula	C₁₆H₂₉O₃
MW	269.4
InChIKey	BQUVTVVCCINQGQ-CHWYRKQBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	49
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	15
Unbranched_Chain	13
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	6.14
logP	5.214
PSA	57.53
MR	81.8956
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.07542
PM7_Total_Energy_ev	-3245.79904
PM7_Electronic_Energy_ev	-21191.82693
PM7_Dipole_Debye	33.34129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.622
PM7_LUMO_Energy_ev	4.872
PM7_COSMO_Area_square_ang	367.12
PM7_COSMO_Volue_cubic_ang	383.63
PM7_Electron_Affinity_ev	-4.872
PM7_Ionization_Energy_ev	4.622
PM7_Energy_Gap_ev	9.494
PM7_Global_Hardness_ev	4.747
PM7_Global_Softness_ev	0.2106593638087213
PM7_Chemical_Potential_ev	0.125
PM7_Electronigativity_ev	-0.125
PM7_Back_Donation_Energy_ev	-1.18675
PM7_Electrophilicity_ev	0.0016457762797556352
OPENEYE_Name	(~{E})-3-hydroxyhexadec-2-enoate
SMILES	C(=CC(=O)[O-])(CCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCC/C(=CC(=O)O)/O
InChI	1/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h14,17H,2-13H2,1H3,(H,18,19)/p-1/fC16H29O3/q-1
InChI_3D	1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h14,17H,2-13H2,1H3,(H,18,19)/b15-14+
AuxInfo	1/1/N:3,6,8,10,12,14,16,15,13,11,9,7,5,4,1,2,17,18,19/E:(18,19)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1s2;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;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;s16;s17;/rC:;1.5,-.866,0;-6.5,-11.2583,0;1,0,0;-.5,-.866,0;-6,-10.3923,0;-1,-1.7321,0;-5.5,-9.5263,0;-1.5,-2.5981,0;-5,-8.6603,0;-2,-3.4641,0;-4.5,-7.7942,0;-2.5,-4.3301,0;-4,-6.9282,0;-3,-5.1962,0;-3.5,-6.0622,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;1.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-.25,1.299,0;
Duplicates	ChEBI37251_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37251_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37251_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37251_t1.sdf