CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102201 (2361)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey JFQBNOIJWROZGE-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

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 4.91

logP 5.5963

PSA 37.3

MR 94.3298

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.11714

PM7_Total_Energy_ev -3480.19941

PM7_Electronic_Energy_ev -29426.32008

PM7_Dipole_Debye 3.74469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.644

PM7_LUMO_Energy_ev -0.055

PM7_COSMO_Area_square_ang 344.67

PM7_COSMO_Volue_cubic_ang 422.61

PM7_Electron_Affinity_ev 0.055

PM7_Ionization_Energy_ev 9.644

PM7_Energy_Gap_ev 9.589

PM7_Global_Hardness_ev 4.7945

PM7_Global_Softness_ev 0.20857232245281052

PM7_Chemical_Potential_ev -4.8495

PM7_Electronigativity_ev 4.8495

PM7_Back_Donation_Energy_ev -1.198625

PM7_Electrophilicity_ev 2.45256546563771

OPENEYE_Name (~{E})-5-[(1~{R},4~{a}~{R},8~{a}~{R})-5,5,8~{a}-trimethyl-2-methylene-decalin-1-yl]-3-methyl-pent-2-enoic acid

SMILES C1(=C)CCC2C(C1CCC(=CC(=O)O)C)(CCCC2(C)C)C

Canonical_SMILES C/C(=CC(=O)O)/CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCCC2(C)C

InChI 1/C20H32O2/c1-14(13-18(21)22)7-9-16-15(2)8-10-17-19(3,4)11-6-12-20(16,17)5/h13,16-17H,2,6-12H2,1,3-5H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H32O2/c1-14(13-18(21)22)7-9-16-15(2)8-10-17-19(3,4)11-6-12-20(16,17)5/h13,16-17H,2,6-12H2,1,3-5H3,(H,21,22)/b14-13+/t16-,17-,20+/m1/s1

AuxInfo 1/1/N:15,2,17,18,16,8,19,6,20,7,10,9,3,4,1,11,12,5,14,13,21,22/E:(3,4)(21,22)/F:15,2,17,18,16,8,19,6,20,7,10,9,3,4,1,11,12,5,14,13,22,21/E:(3,4)/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;s1;s6;;s8;s8;s1;s7;s9s11s12;s10s12;s4;s13;s14;s14;s4;s11s19;d5;s5;s2;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:;-.8653,-.5012,0;2.4498,-3.7378,0;2.7931,-2.7986,0;3.0915,-4.5047,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;3.7781,-2.6263,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;2.1514,-2.0317,0;1.5096,-1.2647,0;4.0766,-4.3324,0;2.7482,-5.444,0;-.8646,-1.0012,0;-1.2987,-.2518,0;1.9573,-3.824,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;.5468,-.8811,0;2.1697,.7573,0;3.8643,-3.1188,0;3.692,-2.1338,0;4.2707,-2.5402,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;1.7679,-2.3525,0;2.5348,-1.7108,0;1.8931,-.9439,0;1.1262,-1.5856,0;3.0691,-5.8274,0;

Duplicates CHEMBL102201

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102201.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102201.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102201.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	JFQBNOIJWROZGE-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
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	4.91
logP	5.5963
PSA	37.3
MR	94.3298
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.11714
PM7_Total_Energy_ev	-3480.19941
PM7_Electronic_Energy_ev	-29426.32008
PM7_Dipole_Debye	3.74469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.644
PM7_LUMO_Energy_ev	-0.055
PM7_COSMO_Area_square_ang	344.67
PM7_COSMO_Volue_cubic_ang	422.61
PM7_Electron_Affinity_ev	0.055
PM7_Ionization_Energy_ev	9.644
PM7_Energy_Gap_ev	9.589
PM7_Global_Hardness_ev	4.7945
PM7_Global_Softness_ev	0.20857232245281052
PM7_Chemical_Potential_ev	-4.8495
PM7_Electronigativity_ev	4.8495
PM7_Back_Donation_Energy_ev	-1.198625
PM7_Electrophilicity_ev	2.45256546563771
OPENEYE_Name	(~{E})-5-[(1~{R},4~{a}~{R},8~{a}~{R})-5,5,8~{a}-trimethyl-2-methylene-decalin-1-yl]-3-methyl-pent-2-enoic acid
SMILES	C1(=C)CCC2C(C1CCC(=CC(=O)O)C)(CCCC2(C)C)C
Canonical_SMILES	C/C(=CC(=O)O)/CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCCC2(C)C
InChI	1/C20H32O2/c1-14(13-18(21)22)7-9-16-15(2)8-10-17-19(3,4)11-6-12-20(16,17)5/h13,16-17H,2,6-12H2,1,3-5H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H32O2/c1-14(13-18(21)22)7-9-16-15(2)8-10-17-19(3,4)11-6-12-20(16,17)5/h13,16-17H,2,6-12H2,1,3-5H3,(H,21,22)/b14-13+/t16-,17-,20+/m1/s1
AuxInfo	1/1/N:15,2,17,18,16,8,19,6,20,7,10,9,3,4,1,11,12,5,14,13,21,22/E:(3,4)(21,22)/F:15,2,17,18,16,8,19,6,20,7,10,9,3,4,1,11,12,5,14,13,22,21/E:(3,4)/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;s1;s6;;s8;s8;s1;s7;s9s11s12;s10s12;s4;s13;s14;s14;s4;s11s19;d5;s5;s2;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:;-.8653,-.5012,0;2.4498,-3.7378,0;2.7931,-2.7986,0;3.0915,-4.5047,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;3.7781,-2.6263,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;2.1514,-2.0317,0;1.5096,-1.2647,0;4.0766,-4.3324,0;2.7482,-5.444,0;-.8646,-1.0012,0;-1.2987,-.2518,0;1.9573,-3.824,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;.5468,-.8811,0;2.1697,.7573,0;3.8643,-3.1188,0;3.692,-2.1338,0;4.2707,-2.5402,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;1.7679,-2.3525,0;2.5348,-1.7108,0;1.8931,-.9439,0;1.1262,-1.5856,0;3.0691,-5.8274,0;
Duplicates	CHEMBL102201
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102201.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102201.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102201.sdf