CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37270_t1 (12036)

Formula C₁₄H₂₅O₃

MW 241.35

InChIKey CELMSAIQWLGYHY-SVPWVPLHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 13

Unbranched_Chain 11

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 5.16

logP 4.4338

PSA 57.53

MR 72.2816

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.07478

PM7_Total_Energy_ev -2945.87714

PM7_Electronic_Energy_ev -18281.5487

PM7_Dipole_Debye 28.1818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.62

PM7_LUMO_Energy_ev 4.873

PM7_COSMO_Area_square_ang 327.18

PM7_COSMO_Volue_cubic_ang 339.4

PM7_Electron_Affinity_ev -4.873

PM7_Ionization_Energy_ev 4.62

PM7_Energy_Gap_ev 9.493

PM7_Global_Hardness_ev 4.7465

PM7_Global_Softness_ev 0.21068155482987463

PM7_Chemical_Potential_ev 0.1265

PM7_Electronigativity_ev -0.1265

PM7_Back_Donation_Energy_ev -1.186625

PM7_Electrophilicity_ev 0.0016856894553881807

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

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

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

InChI 1/C14H26O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h12,15H,2-11H2,1H3,(H,16,17)/p-1/fC14H25O3/q-1

InChI_3D 1S/C14H26O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h12,15H,2-11H2,1H3,(H,16,17)/b13-12+

AuxInfo 1/1/N:3,6,8,10,12,14,13,11,9,7,5,4,1,2,15,16,17/E:(16,17)/F:m/E:m/rA:42nCCCCCCCCCCCCCCOOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1s2;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12s13;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;/rC:;1.5,-.866,0;-5.5,-9.5263,0;1,0,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;1.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-.25,1.299,0;

Duplicates ChEBI37270_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37270_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37270_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37270_t1.sdf

Formula	C₁₄H₂₅O₃
MW	241.35
InChIKey	CELMSAIQWLGYHY-SVPWVPLHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	13
Unbranched_Chain	11
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	5.16
logP	4.4338
PSA	57.53
MR	72.2816
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.07478
PM7_Total_Energy_ev	-2945.87714
PM7_Electronic_Energy_ev	-18281.5487
PM7_Dipole_Debye	28.1818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.62
PM7_LUMO_Energy_ev	4.873
PM7_COSMO_Area_square_ang	327.18
PM7_COSMO_Volue_cubic_ang	339.4
PM7_Electron_Affinity_ev	-4.873
PM7_Ionization_Energy_ev	4.62
PM7_Energy_Gap_ev	9.493
PM7_Global_Hardness_ev	4.7465
PM7_Global_Softness_ev	0.21068155482987463
PM7_Chemical_Potential_ev	0.1265
PM7_Electronigativity_ev	-0.1265
PM7_Back_Donation_Energy_ev	-1.186625
PM7_Electrophilicity_ev	0.0016856894553881807
OPENEYE_Name	(~{E})-3-hydroxytetradec-2-enoate
SMILES	C(=CC(=O)[O-])(CCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCC/C(=CC(=O)O)/O
InChI	1/C14H26O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h12,15H,2-11H2,1H3,(H,16,17)/p-1/fC14H25O3/q-1
InChI_3D	1S/C14H26O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h12,15H,2-11H2,1H3,(H,16,17)/b13-12+
AuxInfo	1/1/N:3,6,8,10,12,14,13,11,9,7,5,4,1,2,15,16,17/E:(16,17)/F:m/E:m/rA:42nCCCCCCCCCCCCCCOOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1s2;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12s13;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;/rC:;1.5,-.866,0;-5.5,-9.5263,0;1,0,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;1.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-.25,1.299,0;
Duplicates	ChEBI37270_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37270_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37270_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37270_t1.sdf