CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104566_s0 (4747)

Formula C₁₃H₁₇NO₂

MW 219.28

InChIKey YRQXIKNMAZJCOC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 2.3559

PSA 39.19

MR 62.023

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.52465

PM7_Total_Energy_ev -2603.503

PM7_Electronic_Energy_ev -16537.84975

PM7_Dipole_Debye 4.55055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.29

PM7_LUMO_Energy_ev -0.258

PM7_COSMO_Area_square_ang 265.09

PM7_COSMO_Volue_cubic_ang 282.43

PM7_Electron_Affinity_ev 0.258

PM7_Ionization_Energy_ev 10.29

PM7_Energy_Gap_ev 10.032

PM7_Global_Hardness_ev 5.016

PM7_Global_Softness_ev 0.19936204146730463

PM7_Chemical_Potential_ev -5.274

PM7_Electronigativity_ev 5.274

PM7_Back_Donation_Energy_ev -1.254

PM7_Electrophilicity_ev 2.7726351674641148

OPENEYE_Name [(1~{S},3~{S})-3-methylcyclopentyl] 2-(4-pyridyl)acetate

SMILES c1cnccc1CC(=O)OC2CCC(C2)C

Canonical_SMILES C[C@H]1CC[C@@H](C1)OC(=O)Cc1ccncc1

InChI 1/C13H17NO2/c1-10-2-3-12(8-10)16-13(15)9-11-4-6-14-7-5-11/h4-7,10,12H,2-3,8-9H2,1H3

InChI_3D 1S/C13H17NO2/c1-10-2-3-12(8-10)16-13(15)9-11-4-6-14-7-5-11/h4-7,10,12H,2-3,8-9H2,1H3/t10-,12-/m0/s1

AuxInfo 1/0/N:12,7,8,1,2,3,4,9,13,10,5,11,6,14,15,16/E:(4,5)(6,7)/rA:33cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;s7;;s7s9;s8s9;s10;s5s6;s3d4;d6;s6s11;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-2,0;2.2671,-5.0585,0;1.8604,-4.1435,0;.6541,-5.2275,0;1.5238,-5.73,0;.866,-4.25,0;.4958,-7.1462,0;0,-1,0;0,2.0104,0;-.866,-2.5,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5613,-5.4628,0;2.7001,-4.8085,0;2.3358,-3.9888,0;1.7558,-3.6545,0;.179,-5.0717,0;.45,-5.684,0;1.8958,-6.0642,0;.3689,-4.1967,0;.0911,-6.8524,0;.9004,-7.4399,0;.202,-7.5508,0;.5,-1,0;-.5,-1,0;

Duplicates CHEMBL104566_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104566_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104566_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104566_s0.sdf

Formula	C₁₃H₁₇NO₂
MW	219.28
InChIKey	YRQXIKNMAZJCOC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	2.3559
PSA	39.19
MR	62.023
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.52465
PM7_Total_Energy_ev	-2603.503
PM7_Electronic_Energy_ev	-16537.84975
PM7_Dipole_Debye	4.55055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.29
PM7_LUMO_Energy_ev	-0.258
PM7_COSMO_Area_square_ang	265.09
PM7_COSMO_Volue_cubic_ang	282.43
PM7_Electron_Affinity_ev	0.258
PM7_Ionization_Energy_ev	10.29
PM7_Energy_Gap_ev	10.032
PM7_Global_Hardness_ev	5.016
PM7_Global_Softness_ev	0.19936204146730463
PM7_Chemical_Potential_ev	-5.274
PM7_Electronigativity_ev	5.274
PM7_Back_Donation_Energy_ev	-1.254
PM7_Electrophilicity_ev	2.7726351674641148
OPENEYE_Name	[(1~{S},3~{S})-3-methylcyclopentyl] 2-(4-pyridyl)acetate
SMILES	c1cnccc1CC(=O)OC2CCC(C2)C
Canonical_SMILES	C[C@H]1CC[C@@H](C1)OC(=O)Cc1ccncc1
InChI	1/C13H17NO2/c1-10-2-3-12(8-10)16-13(15)9-11-4-6-14-7-5-11/h4-7,10,12H,2-3,8-9H2,1H3
InChI_3D	1S/C13H17NO2/c1-10-2-3-12(8-10)16-13(15)9-11-4-6-14-7-5-11/h4-7,10,12H,2-3,8-9H2,1H3/t10-,12-/m0/s1
AuxInfo	1/0/N:12,7,8,1,2,3,4,9,13,10,5,11,6,14,15,16/E:(4,5)(6,7)/rA:33cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;s7;;s7s9;s8s9;s10;s5s6;s3d4;d6;s6s11;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-2,0;2.2671,-5.0585,0;1.8604,-4.1435,0;.6541,-5.2275,0;1.5238,-5.73,0;.866,-4.25,0;.4958,-7.1462,0;0,-1,0;0,2.0104,0;-.866,-2.5,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5613,-5.4628,0;2.7001,-4.8085,0;2.3358,-3.9888,0;1.7558,-3.6545,0;.179,-5.0717,0;.45,-5.684,0;1.8958,-6.0642,0;.3689,-4.1967,0;.0911,-6.8524,0;.9004,-7.4399,0;.202,-7.5508,0;.5,-1,0;-.5,-1,0;
Duplicates	CHEMBL104566_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104566_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104566_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104566_s0.sdf