CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192965 (106447)

Formula C₁₈H₂₈O₄

MW 308.42

InChIKey GSIHBOIIJFLKIL-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 3.5001

PSA 74.6

MR 88.7116

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.58215

PM7_Total_Energy_ev -3770.64677

PM7_Electronic_Energy_ev -26637.40344

PM7_Dipole_Debye 4.5431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.943

PM7_LUMO_Energy_ev -0.367

PM7_COSMO_Area_square_ang 381.99

PM7_COSMO_Volue_cubic_ang 416.91

PM7_Electron_Affinity_ev 0.367

PM7_Ionization_Energy_ev 9.943

PM7_Energy_Gap_ev 9.576

PM7_Global_Hardness_ev 4.788

PM7_Global_Softness_ev 0.20885547201336674

PM7_Chemical_Potential_ev -5.155

PM7_Electronigativity_ev 5.155

PM7_Back_Donation_Energy_ev -1.197

PM7_Electrophilicity_ev 2.775065267335004

OPENEYE_Name (~{E},9~{R})-11-[(1~{R},2~{R})-2-ethyl-5-oxo-cyclopent-3-en-1-yl]-9-hydroxy-undec-10-enoic acid

SMILES C1=CC(C(C1=O)C=CC(CCCCCCCC(=O)O)O)CC

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

InChI 1/C18H28O4/c1-2-14-10-13-17(20)16(14)12-11-15(19)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H28O4/c1-2-14-10-13-17(20)16(14)12-11-15(19)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/b12-11+/t14-,15-,16-/m1/s1

AuxInfo 1/1/N:9,11,14,15,13,16,12,17,10,2,5,4,1,7,18,8,3,6,22,19,20,21/E:(21,22)/F:9,11,14,15,13,16,12,17,10,2,5,4,1,7,18,8,3,6,22,19,21,20/rA:50cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;s2;s3s4s7;;s6;s7s9;s10;s12;s13;s14;s15;s16;s5s17;d3;d6;s6;s18;s1;s2;s4;s5;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s22;/rC:;1.0014,0,0;-.3065,.9519,0;-.17,2.2843,0;.1369,3.236,0;-5.8997,9.9113,0;1.3131,.9519,0;.5007,1.5426,0;3.1388,.1354,0;-5.229,9.1696,0;2.226,.5437,0;-4.5582,8.4279,0;-3.8875,7.6862,0;-3.2167,6.9445,0;-2.546,6.2028,0;-1.8753,5.4611,0;-1.2045,4.7194,0;-.5338,3.9777,0;-1.2577,1.2606,0;-6.8774,9.7013,0;-5.5927,10.863,0;.2079,4.6485,0;-.2944,-.4041,0;1.2948,-.4048,0;-.6589,2.1793,0;.6258,3.341,0;1.5635,1.3847,0;.8349,1.9145,0;2.9347,-.321,0;3.343,.5919,0;3.5953,-.0687,0;-5.5998,8.8342,0;-4.8581,9.505,0;2.0219,.0872,0;2.4301,1.0001,0;-4.9291,8.0925,0;-4.1874,8.7633,0;-4.2583,7.3508,0;-3.5166,8.0216,0;-3.5876,6.6091,0;-2.8459,7.2799,0;-2.9169,5.8674,0;-2.1752,6.5382,0;-2.2461,5.1257,0;-1.5044,5.7965,0;-1.5754,4.384,0;-.8337,5.0548,0;-.9047,3.6423,0;-5.9281,11.2339,0;.6837,4.495,0;

Duplicates ChEBI192965

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192965.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192965.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192965.sdf

Formula	C₁₈H₂₈O₄
MW	308.42
InChIKey	GSIHBOIIJFLKIL-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	3.5001
PSA	74.6
MR	88.7116
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.58215
PM7_Total_Energy_ev	-3770.64677
PM7_Electronic_Energy_ev	-26637.40344
PM7_Dipole_Debye	4.5431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.943
PM7_LUMO_Energy_ev	-0.367
PM7_COSMO_Area_square_ang	381.99
PM7_COSMO_Volue_cubic_ang	416.91
PM7_Electron_Affinity_ev	0.367
PM7_Ionization_Energy_ev	9.943
PM7_Energy_Gap_ev	9.576
PM7_Global_Hardness_ev	4.788
PM7_Global_Softness_ev	0.20885547201336674
PM7_Chemical_Potential_ev	-5.155
PM7_Electronigativity_ev	5.155
PM7_Back_Donation_Energy_ev	-1.197
PM7_Electrophilicity_ev	2.775065267335004
OPENEYE_Name	(~{E},9~{R})-11-[(1~{R},2~{R})-2-ethyl-5-oxo-cyclopent-3-en-1-yl]-9-hydroxy-undec-10-enoic acid
SMILES	C1=CC(C(C1=O)C=CC(CCCCCCCC(=O)O)O)CC
Canonical_SMILES	CC[C@@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](CCCCCCCC(=O)O)O
InChI	1/C18H28O4/c1-2-14-10-13-17(20)16(14)12-11-15(19)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H28O4/c1-2-14-10-13-17(20)16(14)12-11-15(19)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/b12-11+/t14-,15-,16-/m1/s1
AuxInfo	1/1/N:9,11,14,15,13,16,12,17,10,2,5,4,1,7,18,8,3,6,22,19,20,21/E:(21,22)/F:9,11,14,15,13,16,12,17,10,2,5,4,1,7,18,8,3,6,22,19,21,20/rA:50cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;s2;s3s4s7;;s6;s7s9;s10;s12;s13;s14;s15;s16;s5s17;d3;d6;s6;s18;s1;s2;s4;s5;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s22;/rC:;1.0014,0,0;-.3065,.9519,0;-.17,2.2843,0;.1369,3.236,0;-5.8997,9.9113,0;1.3131,.9519,0;.5007,1.5426,0;3.1388,.1354,0;-5.229,9.1696,0;2.226,.5437,0;-4.5582,8.4279,0;-3.8875,7.6862,0;-3.2167,6.9445,0;-2.546,6.2028,0;-1.8753,5.4611,0;-1.2045,4.7194,0;-.5338,3.9777,0;-1.2577,1.2606,0;-6.8774,9.7013,0;-5.5927,10.863,0;.2079,4.6485,0;-.2944,-.4041,0;1.2948,-.4048,0;-.6589,2.1793,0;.6258,3.341,0;1.5635,1.3847,0;.8349,1.9145,0;2.9347,-.321,0;3.343,.5919,0;3.5953,-.0687,0;-5.5998,8.8342,0;-4.8581,9.505,0;2.0219,.0872,0;2.4301,1.0001,0;-4.9291,8.0925,0;-4.1874,8.7633,0;-4.2583,7.3508,0;-3.5166,8.0216,0;-3.5876,6.6091,0;-2.8459,7.2799,0;-2.9169,5.8674,0;-2.1752,6.5382,0;-2.2461,5.1257,0;-1.5044,5.7965,0;-1.5754,4.384,0;-.8337,5.0548,0;-.9047,3.6423,0;-5.9281,11.2339,0;.6837,4.495,0;
Duplicates	ChEBI192965
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192965.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192965.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192965.sdf