CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36438 (11835)

Formula C₁₈H₂₇O₃

MW 291.41

InChIKey YZBZORUZOSCZRN-XBUXLNSENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 13

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 4.9969

PSA 49.83

MR 87.9608

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.17506

PM7_Total_Energy_ev -3461.27628

PM7_Electronic_Energy_ev -23751.00987

PM7_Dipole_Debye 35.7371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.3

PM7_LUMO_Energy_ev 1.638

PM7_COSMO_Area_square_ang 375

PM7_COSMO_Volue_cubic_ang 408.61

PM7_Electron_Affinity_ev -1.638

PM7_Ionization_Energy_ev 4.3

PM7_Energy_Gap_ev 5.938

PM7_Global_Hardness_ev 2.969

PM7_Global_Softness_ev 0.33681374200067365

PM7_Chemical_Potential_ev -1.331

PM7_Electronigativity_ev 1.331

PM7_Back_Donation_Energy_ev -0.74225

PM7_Electrophilicity_ev 0.2983430447962277

OPENEYE_Name (~{Z},11~{E})-11-[(3~{S})-3-[(~{Z})-pent-2-enyl]oxiran-2-ylidene]undec-9-enoate

SMILES C1(=CC=CCCCCCCCC(=O)[O-])C(O1)CC=CCC

Canonical_SMILES CC/C=CC[C@@H]1O/C/1=C/C=CCCCCCCCC(=O)O

InChI 1/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/p-1/fC18H27O3/q-1

InChI_3D 1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/b10-3-,11-8-,17-14+/t16-/m0/s1

AuxInfo 1/1/N:9,12,6,14,16,11,18,4,17,5,3,15,10,2,13,8,1,7,19,20,21/E:(19,20)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;w3;;w5;;s1;;s5s8;s4;s6s9;s7;s11;s13;s14;s15;s16s17;s7;d7;s1s8;s2;s3;s4;s5;s6;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.8658,-.5005,0;-.8652,-1.5005,0;-1.731,-2.0009,0;2.8799,.6827,0;3.6455,.0393,0;-1.7266,-10.0009,0;1,0,0;5.5253,.722,0;1.9399,.3413,0;-1.7304,-3.0009,0;4.5854,.3807,0;-1.7272,-9.0009,0;-1.7299,-4.0009,0;-1.7277,-8.0009,0;-1.7293,-5.0009,0;-1.7283,-7.0009,0;-1.7288,-6.0009,0;-.8603,-10.5005,0;-2.5924,-10.5014,0;.5,.8682,0;-1.2989,-.2507,0;-.4321,-1.7502,0;-2.1641,-1.7512,0;2.9671,1.175,0;3.5583,-.453,0;1.0866,-.4924,0;5.3547,1.192,0;5.696,.252,0;5.9953,.8927,0;2.1106,-.1286,0;1.7693,.8113,0;-1.2304,-3.0007,0;-2.2304,-3.0012,0;4.4147,.8506,0;4.7561,-.0893,0;-2.2272,-9.0012,0;-1.2272,-9.0007,0;-1.2299,-4.0007,0;-2.2299,-4.0012,0;-2.2277,-8.0012,0;-1.2277,-8.0007,0;-1.2293,-5.0007,0;-2.2293,-5.0012,0;-2.2283,-7.0012,0;-1.2283,-7.0007,0;-1.2288,-6.0007,0;-2.2288,-6.0012,0;

Duplicates ChEBI36438;ChEBI134055

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36438.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36438.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36438.sdf

Formula	C₁₈H₂₇O₃
MW	291.41
InChIKey	YZBZORUZOSCZRN-XBUXLNSENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	13
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	4.9969
PSA	49.83
MR	87.9608
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.17506
PM7_Total_Energy_ev	-3461.27628
PM7_Electronic_Energy_ev	-23751.00987
PM7_Dipole_Debye	35.7371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.3
PM7_LUMO_Energy_ev	1.638
PM7_COSMO_Area_square_ang	375
PM7_COSMO_Volue_cubic_ang	408.61
PM7_Electron_Affinity_ev	-1.638
PM7_Ionization_Energy_ev	4.3
PM7_Energy_Gap_ev	5.938
PM7_Global_Hardness_ev	2.969
PM7_Global_Softness_ev	0.33681374200067365
PM7_Chemical_Potential_ev	-1.331
PM7_Electronigativity_ev	1.331
PM7_Back_Donation_Energy_ev	-0.74225
PM7_Electrophilicity_ev	0.2983430447962277
OPENEYE_Name	(~{Z},11~{E})-11-[(3~{S})-3-[(~{Z})-pent-2-enyl]oxiran-2-ylidene]undec-9-enoate
SMILES	C1(=CC=CCCCCCCCC(=O)[O-])C(O1)CC=CCC
Canonical_SMILES	CC/C=CC[C@@H]1O/C/1=C/C=CCCCCCCCC(=O)O
InChI	1/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/p-1/fC18H27O3/q-1
InChI_3D	1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/b10-3-,11-8-,17-14+/t16-/m0/s1
AuxInfo	1/1/N:9,12,6,14,16,11,18,4,17,5,3,15,10,2,13,8,1,7,19,20,21/E:(19,20)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;w3;;w5;;s1;;s5s8;s4;s6s9;s7;s11;s13;s14;s15;s16s17;s7;d7;s1s8;s2;s3;s4;s5;s6;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.8658,-.5005,0;-.8652,-1.5005,0;-1.731,-2.0009,0;2.8799,.6827,0;3.6455,.0393,0;-1.7266,-10.0009,0;1,0,0;5.5253,.722,0;1.9399,.3413,0;-1.7304,-3.0009,0;4.5854,.3807,0;-1.7272,-9.0009,0;-1.7299,-4.0009,0;-1.7277,-8.0009,0;-1.7293,-5.0009,0;-1.7283,-7.0009,0;-1.7288,-6.0009,0;-.8603,-10.5005,0;-2.5924,-10.5014,0;.5,.8682,0;-1.2989,-.2507,0;-.4321,-1.7502,0;-2.1641,-1.7512,0;2.9671,1.175,0;3.5583,-.453,0;1.0866,-.4924,0;5.3547,1.192,0;5.696,.252,0;5.9953,.8927,0;2.1106,-.1286,0;1.7693,.8113,0;-1.2304,-3.0007,0;-2.2304,-3.0012,0;4.4147,.8506,0;4.7561,-.0893,0;-2.2272,-9.0012,0;-1.2272,-9.0007,0;-1.2299,-4.0007,0;-2.2299,-4.0012,0;-2.2277,-8.0012,0;-1.2277,-8.0007,0;-1.2293,-5.0007,0;-2.2293,-5.0012,0;-2.2283,-7.0012,0;-1.2283,-7.0007,0;-1.2288,-6.0007,0;-2.2288,-6.0012,0;
Duplicates	ChEBI36438;ChEBI134055
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36438.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36438.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36438.sdf