CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189858 (2531997)

Formula C₁₈H₂₂O₄

MW 302.37

InChIKey UANJJJRXSFYTLQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 4.0295

PSA 63.6

MR 87.9845

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.03194

PM7_Total_Energy_ev -3689.36671

PM7_Electronic_Energy_ev -26799.40632

PM7_Dipole_Debye 3.12967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev -0.404

PM7_COSMO_Area_square_ang 346.91

PM7_COSMO_Volue_cubic_ang 387.27

PM7_Electron_Affinity_ev 0.404

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 8.572

PM7_Global_Hardness_ev 4.286

PM7_Global_Softness_ev 0.2333177788147457

PM7_Chemical_Potential_ev -4.69

PM7_Electronigativity_ev 4.69

PM7_Back_Donation_Energy_ev -1.0715

PM7_Electrophilicity_ev 2.566040597293514

OPENEYE_Name [3-hydroxy-2,6-dimethyl-4-(3-methylbut-2-enoyl)phenyl] 3-methylbut-2-enoate

SMILES c1c(c(c(c(c1C)OC(=O)C=C(C)C)C)O)C(=O)C=C(C)C

Canonical_SMILES CC(=CC(=O)Oc1c(C)cc(c(c1C)O)C(=O)C=C(C)C)C

InChI 1/C18H22O4/c1-10(2)7-15(19)14-9-12(5)18(13(6)17(14)21)22-16(20)8-11(3)4/h7-9,21H,1-6H3

InChI_3D 1S/C18H22O4/c1-10(2)7-15(19)14-9-12(5)18(13(6)17(14)21)22-16(20)8-11(3)4/h7-9,21H,1-6H3

AuxInfo 1/0/N:15,16,17,18,13,14,7,8,1,10,11,3,4,2,9,12,5,6,19,20,21,22/E:(1,2)(3,4)/rA:44nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s2s7;d7;d8;s8;s3;s4;s10;s10;s11;s11;d9;d12;s5;s6s12;s1;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,-1.5,0;.866,5.2604,0;0,-1,0;-.866,-2.5,0;1.7321,5.7604,0;.866,4.2604,0;-1.735,2.0001,0;2.3856,2.3732,0;0,-3,0;-1.7321,-3,0;2.5981,5.2604,0;1.732,6.7604,0;.866,-1.5,0;1.7321,3.7604,0;1.7328,-.0038,0;0,3.7604,0;-1.3001,.2469,0;-1.299,-1.25,0;.433,5.5104,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.25,-3.433,0;.25,-2.567,0;.433,-3.25,0;-1.4821,-3.433,0;-1.9821,-2.567,0;-2.1651,-3.25,0;2.3481,4.8274,0;2.8481,5.6934,0;3.0311,5.0104,0;2.232,6.7604,0;1.232,6.7604,0;1.732,7.2604,0;2.1662,.2456,0;

Duplicates CHEMBL5189858

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189858.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189858.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189858.sdf

Formula	C₁₈H₂₂O₄
MW	302.37
InChIKey	UANJJJRXSFYTLQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	4.0295
PSA	63.6
MR	87.9845
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.03194
PM7_Total_Energy_ev	-3689.36671
PM7_Electronic_Energy_ev	-26799.40632
PM7_Dipole_Debye	3.12967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	-0.404
PM7_COSMO_Area_square_ang	346.91
PM7_COSMO_Volue_cubic_ang	387.27
PM7_Electron_Affinity_ev	0.404
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	8.572
PM7_Global_Hardness_ev	4.286
PM7_Global_Softness_ev	0.2333177788147457
PM7_Chemical_Potential_ev	-4.69
PM7_Electronigativity_ev	4.69
PM7_Back_Donation_Energy_ev	-1.0715
PM7_Electrophilicity_ev	2.566040597293514
OPENEYE_Name	[3-hydroxy-2,6-dimethyl-4-(3-methylbut-2-enoyl)phenyl] 3-methylbut-2-enoate
SMILES	c1c(c(c(c(c1C)OC(=O)C=C(C)C)C)O)C(=O)C=C(C)C
Canonical_SMILES	CC(=CC(=O)Oc1c(C)cc(c(c1C)O)C(=O)C=C(C)C)C
InChI	1/C18H22O4/c1-10(2)7-15(19)14-9-12(5)18(13(6)17(14)21)22-16(20)8-11(3)4/h7-9,21H,1-6H3
InChI_3D	1S/C18H22O4/c1-10(2)7-15(19)14-9-12(5)18(13(6)17(14)21)22-16(20)8-11(3)4/h7-9,21H,1-6H3
AuxInfo	1/0/N:15,16,17,18,13,14,7,8,1,10,11,3,4,2,9,12,5,6,19,20,21,22/E:(1,2)(3,4)/rA:44nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s2s7;d7;d8;s8;s3;s4;s10;s10;s11;s11;d9;d12;s5;s6s12;s1;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,-1.5,0;.866,5.2604,0;0,-1,0;-.866,-2.5,0;1.7321,5.7604,0;.866,4.2604,0;-1.735,2.0001,0;2.3856,2.3732,0;0,-3,0;-1.7321,-3,0;2.5981,5.2604,0;1.732,6.7604,0;.866,-1.5,0;1.7321,3.7604,0;1.7328,-.0038,0;0,3.7604,0;-1.3001,.2469,0;-1.299,-1.25,0;.433,5.5104,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.25,-3.433,0;.25,-2.567,0;.433,-3.25,0;-1.4821,-3.433,0;-1.9821,-2.567,0;-2.1651,-3.25,0;2.3481,4.8274,0;2.8481,5.6934,0;3.0311,5.0104,0;2.232,6.7604,0;1.232,6.7604,0;1.732,7.2604,0;2.1662,.2456,0;
Duplicates	CHEMBL5189858
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189858.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189858.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189858.sdf