CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182811_s0 (97770)

Formula C₁₅H₂₄O₃

MW 252.35

InChIKey BPCRVQOBIAIVSF-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 3.605

PSA 54.37

MR 75.2428

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.58624

PM7_Total_Energy_ev -3052.99906

PM7_Electronic_Energy_ev -21043.9712

PM7_Dipole_Debye 2.78661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.332

PM7_LUMO_Energy_ev -0.002

PM7_COSMO_Area_square_ang 320.98

PM7_COSMO_Volue_cubic_ang 356.85

PM7_Electron_Affinity_ev 0.002

PM7_Ionization_Energy_ev 9.332

PM7_Energy_Gap_ev 9.33

PM7_Global_Hardness_ev 4.665

PM7_Global_Softness_ev 0.21436227224008575

PM7_Chemical_Potential_ev -4.667

PM7_Electronigativity_ev 4.667

PM7_Back_Donation_Energy_ev -1.16625

PM7_Electrophilicity_ev 2.3345004287245446

OPENEYE_Name (~{E},4~{S})-4-isopropyl-7-methylene-10-oxo-undec-5-enoic acid

SMILES C=C(C=CC(CCC(=O)O)C(C)C)CCC(=O)C

Canonical_SMILES C=C(/C=C/[C@H](C(C)C)CCC(=O)O)CCC(=O)C

InChI 1/C15H24O3/c1-11(2)14(9-10-15(17)18)8-6-12(3)5-7-13(4)16/h6,8,11,14H,3,5,7,9-10H2,1-2,4H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H24O3/c1-11(2)14(9-10-15(17)18)8-6-12(3)5-7-13(4)16/h6,8,11,14H,3,5,7,9-10H2,1-2,4H3,(H,17,18)/b8-6+/t14-/m0/s1

AuxInfo 1/1/N:8,9,1,7,10,2,11,3,13,12,15,4,5,14,6,16,17,18/E:(1,2)(17,18)/F:8,9,1,7,10,2,11,3,13,12,15,4,5,14,6,16,18,17/E:(1,2)/rA:42cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;d1s2;;;s5;;;s4;s5s10;s6;s12;s3s13;s8s9s14;d5;d6;s6;s1;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;/rC:;1.5,-.866,0;2.5,-.866,0;1,0,0;2.5,2.5981,0;.4019,-3.2321,0;3.5,2.5981,0;4.366,-2.0981,0;4.7321,-.7321,0;1.5,.866,0;2,1.7321,0;1.2679,-2.7321,0;2.134,-2.2321,0;3,-1.7321,0;3.866,-1.2321,0;2,3.4641,0;.4019,-4.2321,0;-.4641,-2.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-1.299,0;2.75,-.433,0;3.5,3.0981,0;3.5,2.0981,0;4,2.5981,0;3.933,-2.3481,0;4.799,-1.8481,0;4.616,-2.5311,0;4.9821,-1.1651,0;4.4821,-.299,0;5.1651,-.4821,0;1.067,1.116,0;1.933,.616,0;2.433,1.4821,0;1.567,1.9821,0;1.5179,-3.1651,0;1.0179,-2.299,0;2.384,-2.6651,0;1.884,-1.799,0;3.25,-2.1651,0;3.616,-.799,0;-.8971,-2.9821,0;

Duplicates ChEBI182811_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182811_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182811_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182811_s0.sdf

Formula	C₁₅H₂₄O₃
MW	252.35
InChIKey	BPCRVQOBIAIVSF-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	3.605
PSA	54.37
MR	75.2428
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.58624
PM7_Total_Energy_ev	-3052.99906
PM7_Electronic_Energy_ev	-21043.9712
PM7_Dipole_Debye	2.78661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.332
PM7_LUMO_Energy_ev	-0.002
PM7_COSMO_Area_square_ang	320.98
PM7_COSMO_Volue_cubic_ang	356.85
PM7_Electron_Affinity_ev	0.002
PM7_Ionization_Energy_ev	9.332
PM7_Energy_Gap_ev	9.33
PM7_Global_Hardness_ev	4.665
PM7_Global_Softness_ev	0.21436227224008575
PM7_Chemical_Potential_ev	-4.667
PM7_Electronigativity_ev	4.667
PM7_Back_Donation_Energy_ev	-1.16625
PM7_Electrophilicity_ev	2.3345004287245446
OPENEYE_Name	(~{E},4~{S})-4-isopropyl-7-methylene-10-oxo-undec-5-enoic acid
SMILES	C=C(C=CC(CCC(=O)O)C(C)C)CCC(=O)C
Canonical_SMILES	C=C(/C=C/[C@H](C(C)C)CCC(=O)O)CCC(=O)C
InChI	1/C15H24O3/c1-11(2)14(9-10-15(17)18)8-6-12(3)5-7-13(4)16/h6,8,11,14H,3,5,7,9-10H2,1-2,4H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H24O3/c1-11(2)14(9-10-15(17)18)8-6-12(3)5-7-13(4)16/h6,8,11,14H,3,5,7,9-10H2,1-2,4H3,(H,17,18)/b8-6+/t14-/m0/s1
AuxInfo	1/1/N:8,9,1,7,10,2,11,3,13,12,15,4,5,14,6,16,17,18/E:(1,2)(17,18)/F:8,9,1,7,10,2,11,3,13,12,15,4,5,14,6,16,18,17/E:(1,2)/rA:42cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;d1s2;;;s5;;;s4;s5s10;s6;s12;s3s13;s8s9s14;d5;d6;s6;s1;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;/rC:;1.5,-.866,0;2.5,-.866,0;1,0,0;2.5,2.5981,0;.4019,-3.2321,0;3.5,2.5981,0;4.366,-2.0981,0;4.7321,-.7321,0;1.5,.866,0;2,1.7321,0;1.2679,-2.7321,0;2.134,-2.2321,0;3,-1.7321,0;3.866,-1.2321,0;2,3.4641,0;.4019,-4.2321,0;-.4641,-2.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-1.299,0;2.75,-.433,0;3.5,3.0981,0;3.5,2.0981,0;4,2.5981,0;3.933,-2.3481,0;4.799,-1.8481,0;4.616,-2.5311,0;4.9821,-1.1651,0;4.4821,-.299,0;5.1651,-.4821,0;1.067,1.116,0;1.933,.616,0;2.433,1.4821,0;1.567,1.9821,0;1.5179,-3.1651,0;1.0179,-2.299,0;2.384,-2.6651,0;1.884,-1.799,0;3.25,-2.1651,0;3.616,-.799,0;-.8971,-2.9821,0;
Duplicates	ChEBI182811_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182811_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182811_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182811_s0.sdf