CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190594 (2532832)

Formula C₁₉H₂₄O₂

MW 284.4

InChIKey VLQNPIZUNNJKAH-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 4.8018

PSA 37.3

MR 90.5518

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.65931

PM7_Total_Energy_ev -3248.46768

PM7_Electronic_Energy_ev -23348.80082

PM7_Dipole_Debye 3.52003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.346

PM7_LUMO_Energy_ev -0.723

PM7_COSMO_Area_square_ang 362.16

PM7_COSMO_Volue_cubic_ang 390.14

PM7_Electron_Affinity_ev 0.723

PM7_Ionization_Energy_ev 9.346

PM7_Energy_Gap_ev 8.623

PM7_Global_Hardness_ev 4.3115

PM7_Global_Softness_ev 0.23193784065870346

PM7_Chemical_Potential_ev -5.0345

PM7_Electronigativity_ev 5.0345

PM7_Back_Donation_Energy_ev -1.077875

PM7_Electrophilicity_ev 2.939370317754842

OPENEYE_Name (~{E})-3-[3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enoic acid

SMILES c1c(cc(cc1CC=C(C)C)CC=C(C)C)C=CC(=O)O

Canonical_SMILES CC(=CCc1cc(CC=C(C)C)cc(c1)/C=C/C(=O)O)C

InChI 1/C19H24O2/c1-14(2)5-7-16-11-17(8-6-15(3)4)13-18(12-16)9-10-19(20)21/h5-6,9-13H,7-8H2,1-4H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H24O2/c1-14(2)5-7-16-11-17(8-6-15(3)4)13-18(12-16)9-10-19(20)21/h5-6,9-13H,7-8H2,1-4H3,(H,20,21)/b10-9+

AuxInfo 1/1/N:14,15,16,17,9,10,18,19,7,8,3,1,2,11,12,5,6,4,13,20,21/E:(1,2,3,4)(5,6)(7,8)(12,13)(14,15)(16,17)(20,21)/F:14,15,16,17,9,10,18,19,7,8,3,1,2,11,12,5,6,4,13,21,20/E:(1,2,3,4)(5,6)(7,8)(12,13)(14,15)(16,17)/rA:45nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;w7;;;d9;d10;s8;s11;s11;s12;s12;s5s9;s6s10;d13;s13;s1;s2;s3;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-1.7313,-1.0038,0;2.5981,-.505,0;0,4.0104,0;3.4648,-.0063,0;.866,4.5104,0;-2.5966,-1.505,0;3.4663,.9937,0;4.3301,-.5075,0;.866,5.5104,0;1.7321,4.0104,0;1.7328,-.0038,0;0,3.0104,0;-3.4634,-1.0063,0;-2.5952,-2.505,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,.2456,0;-1.298,-1.2531,0;2.5974,-1.005,0;-.433,4.2604,0;2.9663,.9945,0;3.9663,.993,0;3.467,1.4937,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;.366,5.5104,0;1.366,5.5104,0;.866,6.0104,0;1.9821,4.4434,0;1.4821,3.5774,0;2.1651,3.7604,0;1.9834,.4289,0;1.4822,-.4364,0;-.5,3.0104,0;.5,3.0104,0;-3.0278,-2.7556,0;

Duplicates CHEMBL5190594

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190594.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190594.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190594.sdf

Formula	C₁₉H₂₄O₂
MW	284.4
InChIKey	VLQNPIZUNNJKAH-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	4.8018
PSA	37.3
MR	90.5518
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.65931
PM7_Total_Energy_ev	-3248.46768
PM7_Electronic_Energy_ev	-23348.80082
PM7_Dipole_Debye	3.52003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.346
PM7_LUMO_Energy_ev	-0.723
PM7_COSMO_Area_square_ang	362.16
PM7_COSMO_Volue_cubic_ang	390.14
PM7_Electron_Affinity_ev	0.723
PM7_Ionization_Energy_ev	9.346
PM7_Energy_Gap_ev	8.623
PM7_Global_Hardness_ev	4.3115
PM7_Global_Softness_ev	0.23193784065870346
PM7_Chemical_Potential_ev	-5.0345
PM7_Electronigativity_ev	5.0345
PM7_Back_Donation_Energy_ev	-1.077875
PM7_Electrophilicity_ev	2.939370317754842
OPENEYE_Name	(~{E})-3-[3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
SMILES	c1c(cc(cc1CC=C(C)C)CC=C(C)C)C=CC(=O)O
Canonical_SMILES	CC(=CCc1cc(CC=C(C)C)cc(c1)/C=C/C(=O)O)C
InChI	1/C19H24O2/c1-14(2)5-7-16-11-17(8-6-15(3)4)13-18(12-16)9-10-19(20)21/h5-6,9-13H,7-8H2,1-4H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H24O2/c1-14(2)5-7-16-11-17(8-6-15(3)4)13-18(12-16)9-10-19(20)21/h5-6,9-13H,7-8H2,1-4H3,(H,20,21)/b10-9+
AuxInfo	1/1/N:14,15,16,17,9,10,18,19,7,8,3,1,2,11,12,5,6,4,13,20,21/E:(1,2,3,4)(5,6)(7,8)(12,13)(14,15)(16,17)(20,21)/F:14,15,16,17,9,10,18,19,7,8,3,1,2,11,12,5,6,4,13,21,20/E:(1,2,3,4)(5,6)(7,8)(12,13)(14,15)(16,17)/rA:45nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;w7;;;d9;d10;s8;s11;s11;s12;s12;s5s9;s6s10;d13;s13;s1;s2;s3;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-1.7313,-1.0038,0;2.5981,-.505,0;0,4.0104,0;3.4648,-.0063,0;.866,4.5104,0;-2.5966,-1.505,0;3.4663,.9937,0;4.3301,-.5075,0;.866,5.5104,0;1.7321,4.0104,0;1.7328,-.0038,0;0,3.0104,0;-3.4634,-1.0063,0;-2.5952,-2.505,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,.2456,0;-1.298,-1.2531,0;2.5974,-1.005,0;-.433,4.2604,0;2.9663,.9945,0;3.9663,.993,0;3.467,1.4937,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;.366,5.5104,0;1.366,5.5104,0;.866,6.0104,0;1.9821,4.4434,0;1.4821,3.5774,0;2.1651,3.7604,0;1.9834,.4289,0;1.4822,-.4364,0;-.5,3.0104,0;.5,3.0104,0;-3.0278,-2.7556,0;
Duplicates	CHEMBL5190594
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190594.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190594.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190594.sdf