CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182490 (97579)

Formula C₁₅H₂₄O₄

MW 268.35

InChIKey GAZHKBVZIMUZLZ-CUNFQGHENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 14

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.7789

PSA 74.6

MR 76.8146

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.2303

PM7_Total_Energy_ev -3348.39794

PM7_Electronic_Energy_ev -22300.02953

PM7_Dipole_Debye 2.65142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.972

PM7_LUMO_Energy_ev -0.45

PM7_COSMO_Area_square_ang 333.32

PM7_COSMO_Volue_cubic_ang 364.64

PM7_Electron_Affinity_ev 0.45

PM7_Ionization_Energy_ev 9.972

PM7_Energy_Gap_ev 9.522

PM7_Global_Hardness_ev 4.761

PM7_Global_Softness_ev 0.21003990758244068

PM7_Chemical_Potential_ev -5.211

PM7_Electronigativity_ev 5.211

PM7_Back_Donation_Energy_ev -1.19025

PM7_Electrophilicity_ev 2.851766540642722

OPENEYE_Name (~{Z})-2-dec-9-enylpent-2-enedioic acid

SMILES C=CCCCCCCCCC(=CCC(=O)O)C(=O)O

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

InChI 1/C15H24O4/c1-2-3-4-5-6-7-8-9-10-13(15(18)19)11-12-14(16)17/h2,11H,1,3-10,12H2,(H,16,17)(H,18,19)/f/h16,18H

InChI_3D 1S/C15H24O4/c1-2-3-4-5-6-7-8-9-10-13(15(18)19)11-12-14(16)17/h2,11H,1,3-10,12H2,(H,16,17)(H,18,19)/b13-11-

AuxInfo 1/1/N:1,2,8,10,12,14,15,13,11,9,3,7,4,6,5,17,19,16,18/E:(16,17)(18,19)/F:1,2,8,10,12,14,15,13,11,9,3,7,4,6,5,19,17,18,16/rA:43nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;s3s6;s2;s4;s8;s9;s10;s11;s12;s13s14;d5;d6;s5;s6;s1;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;/rC:;1,0,0;5,8.6603,0;5.5,7.7942,0;6.5,7.7942,0;3,8.6603,0;4,8.6603,0;1.5,.866,0;5,6.9282,0;2,1.7321,0;4.5,6.0622,0;2.5,2.5981,0;4,5.1962,0;3,3.4641,0;3.5,4.3301,0;7,6.9282,0;2.5,9.5263,0;7,8.6603,0;2.5,7.7942,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;5.25,9.0933,0;4,8.1603,0;4,9.1603,0;1.067,1.116,0;1.933,.616,0;5.433,6.6782,0;4.567,7.1782,0;1.567,1.9821,0;2.433,1.4821,0;4.933,5.8122,0;4.067,6.3122,0;2.067,2.8481,0;2.933,2.3481,0;4.433,4.9462,0;3.567,5.4462,0;2.567,3.7141,0;3.433,3.2141,0;3.933,4.0801,0;3.067,4.5801,0;7.5,8.6603,0;2,7.7942,0;

Duplicates ChEBI182490

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182490.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182490.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182490.sdf

Formula	C₁₅H₂₄O₄
MW	268.35
InChIKey	GAZHKBVZIMUZLZ-CUNFQGHENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	14
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.7789
PSA	74.6
MR	76.8146
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.2303
PM7_Total_Energy_ev	-3348.39794
PM7_Electronic_Energy_ev	-22300.02953
PM7_Dipole_Debye	2.65142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.972
PM7_LUMO_Energy_ev	-0.45
PM7_COSMO_Area_square_ang	333.32
PM7_COSMO_Volue_cubic_ang	364.64
PM7_Electron_Affinity_ev	0.45
PM7_Ionization_Energy_ev	9.972
PM7_Energy_Gap_ev	9.522
PM7_Global_Hardness_ev	4.761
PM7_Global_Softness_ev	0.21003990758244068
PM7_Chemical_Potential_ev	-5.211
PM7_Electronigativity_ev	5.211
PM7_Back_Donation_Energy_ev	-1.19025
PM7_Electrophilicity_ev	2.851766540642722
OPENEYE_Name	(~{Z})-2-dec-9-enylpent-2-enedioic acid
SMILES	C=CCCCCCCCCC(=CCC(=O)O)C(=O)O
Canonical_SMILES	C=CCCCCCCCC/C(=C/CC(=O)O)/C(=O)O
InChI	1/C15H24O4/c1-2-3-4-5-6-7-8-9-10-13(15(18)19)11-12-14(16)17/h2,11H,1,3-10,12H2,(H,16,17)(H,18,19)/f/h16,18H
InChI_3D	1S/C15H24O4/c1-2-3-4-5-6-7-8-9-10-13(15(18)19)11-12-14(16)17/h2,11H,1,3-10,12H2,(H,16,17)(H,18,19)/b13-11-
AuxInfo	1/1/N:1,2,8,10,12,14,15,13,11,9,3,7,4,6,5,17,19,16,18/E:(16,17)(18,19)/F:1,2,8,10,12,14,15,13,11,9,3,7,4,6,5,19,17,18,16/rA:43nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;s3s6;s2;s4;s8;s9;s10;s11;s12;s13s14;d5;d6;s5;s6;s1;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;/rC:;1,0,0;5,8.6603,0;5.5,7.7942,0;6.5,7.7942,0;3,8.6603,0;4,8.6603,0;1.5,.866,0;5,6.9282,0;2,1.7321,0;4.5,6.0622,0;2.5,2.5981,0;4,5.1962,0;3,3.4641,0;3.5,4.3301,0;7,6.9282,0;2.5,9.5263,0;7,8.6603,0;2.5,7.7942,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;5.25,9.0933,0;4,8.1603,0;4,9.1603,0;1.067,1.116,0;1.933,.616,0;5.433,6.6782,0;4.567,7.1782,0;1.567,1.9821,0;2.433,1.4821,0;4.933,5.8122,0;4.067,6.3122,0;2.067,2.8481,0;2.933,2.3481,0;4.433,4.9462,0;3.567,5.4462,0;2.567,3.7141,0;3.433,3.2141,0;3.933,4.0801,0;3.067,4.5801,0;7.5,8.6603,0;2,7.7942,0;
Duplicates	ChEBI182490
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182490.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182490.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182490.sdf