CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15653 (5059)

Formula C₁₈H₂₈O₃

MW 292.42

InChIKey YZBZORUZOSCZRN-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 4.9969

PSA 49.83

MR 87.9608

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.64075

PM7_Total_Energy_ev -3473.5002

PM7_Electronic_Energy_ev -23842.99344

PM7_Dipole_Debye 1.48471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev 0.15

PM7_COSMO_Area_square_ang 378.72

PM7_COSMO_Volue_cubic_ang 409.9

PM7_Electron_Affinity_ev -0.15

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 8.927

PM7_Global_Hardness_ev 4.4635

PM7_Global_Softness_ev 0.2240394309398454

PM7_Chemical_Potential_ev -4.3135

PM7_Electronigativity_ev 4.3135

PM7_Back_Donation_Energy_ev -1.115875

PM7_Electrophilicity_ev 2.0842704435980735

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

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)/f/h19H

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:9,12,6,14,16,11,18,4,17,5,3,15,10,2,13,8,1,7,19,21,20/E:(19,20)/F:9,12,6,14,16,11,18,4,17,5,3,15,10,2,13,8,1,7,21,19,20/rA:49cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;w3;;w5;;s1;;s5s8;s4;s6s9;s7;s11;s13;s14;s15;s16s17;d7;s1s8;s7;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;s21;/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;-2.5924,-10.5014,0;.5,.8682,0;-.8603,-10.5005,0;-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;-.8601,-11.0005,0;

Duplicates ChEBI15653;ChEBI136633;ChEBI180940

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15653.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15653.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15653.sdf

Formula	C₁₈H₂₈O₃
MW	292.42
InChIKey	YZBZORUZOSCZRN-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	4.9969
PSA	49.83
MR	87.9608
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.64075
PM7_Total_Energy_ev	-3473.5002
PM7_Electronic_Energy_ev	-23842.99344
PM7_Dipole_Debye	1.48471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	0.15
PM7_COSMO_Area_square_ang	378.72
PM7_COSMO_Volue_cubic_ang	409.9
PM7_Electron_Affinity_ev	-0.15
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	8.927
PM7_Global_Hardness_ev	4.4635
PM7_Global_Softness_ev	0.2240394309398454
PM7_Chemical_Potential_ev	-4.3135
PM7_Electronigativity_ev	4.3135
PM7_Back_Donation_Energy_ev	-1.115875
PM7_Electrophilicity_ev	2.0842704435980735
OPENEYE_Name	(~{Z},11~{E})-11-[(3~{S})-3-[(~{Z})-pent-2-enyl]oxiran-2-ylidene]undec-9-enoic acid
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)/f/h19H
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:9,12,6,14,16,11,18,4,17,5,3,15,10,2,13,8,1,7,19,21,20/E:(19,20)/F:9,12,6,14,16,11,18,4,17,5,3,15,10,2,13,8,1,7,21,19,20/rA:49cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;w3;;w5;;s1;;s5s8;s4;s6s9;s7;s11;s13;s14;s15;s16s17;d7;s1s8;s7;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;s21;/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;-2.5924,-10.5014,0;.5,.8682,0;-.8603,-10.5005,0;-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;-.8601,-11.0005,0;
Duplicates	ChEBI15653;ChEBI136633;ChEBI180940
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15653.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15653.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15653.sdf