CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105289 (5488)

Formula C₁₂H₁₅NO₂

MW 205.26

InChIKey WRJKRKBRDCTLLB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

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 2.15

logP 2.1099

PSA 39.19

MR 57.216

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.64339

PM7_Total_Energy_ev -2453.47018

PM7_Electronic_Energy_ev -14881.49738

PM7_Dipole_Debye 4.51275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.289

PM7_LUMO_Energy_ev -0.258

PM7_COSMO_Area_square_ang 246.78

PM7_COSMO_Volue_cubic_ang 261.37

PM7_Electron_Affinity_ev 0.258

PM7_Ionization_Energy_ev 10.289

PM7_Energy_Gap_ev 10.031

PM7_Global_Hardness_ev 5.0155

PM7_Global_Softness_ev 0.19938191606021333

PM7_Chemical_Potential_ev -5.2735

PM7_Electronigativity_ev 5.2735

PM7_Back_Donation_Energy_ev -1.253875

PM7_Electrophilicity_ev 2.772385828930316

OPENEYE_Name cyclopentyl 2-(4-pyridyl)acetate

SMILES c1cnccc1CC(=O)OC2CCCC2

Canonical_SMILES O=C(Cc1ccncc1)OC1CCCC1

InChI 1/C12H15NO2/c14-12(15-11-3-1-2-4-11)9-10-5-7-13-8-6-10/h5-8,11H,1-4,9H2

InChI_3D 1S/C12H15NO2/c14-12(15-11-3-1-2-4-11)9-10-5-7-13-8-6-10/h5-8,11H,1-4,9H2

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,12,5,11,6,13,14,15/E:(1,2)(3,4)(5,6)(7,8)/rA:30nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;s7;s7;s8;s9s10;s5s6;s3d4;d6;s6s11;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-2,0;2.2671,-5.0585,0;1.5238,-5.73,0;1.8604,-4.1435,0;.6541,-5.2275,0;.866,-4.25,0;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;1.2301,-6.1346,0;1.8958,-6.0642,0;2.3358,-3.9888,0;1.7558,-3.6545,0;.179,-5.0717,0;.45,-5.684,0;.3689,-4.1967,0;.5,-1,0;-.5,-1,0;

Duplicates CHEMBL105289

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105289.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105289.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105289.sdf

Formula	C₁₂H₁₅NO₂
MW	205.26
InChIKey	WRJKRKBRDCTLLB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
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	2.15
logP	2.1099
PSA	39.19
MR	57.216
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.64339
PM7_Total_Energy_ev	-2453.47018
PM7_Electronic_Energy_ev	-14881.49738
PM7_Dipole_Debye	4.51275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.289
PM7_LUMO_Energy_ev	-0.258
PM7_COSMO_Area_square_ang	246.78
PM7_COSMO_Volue_cubic_ang	261.37
PM7_Electron_Affinity_ev	0.258
PM7_Ionization_Energy_ev	10.289
PM7_Energy_Gap_ev	10.031
PM7_Global_Hardness_ev	5.0155
PM7_Global_Softness_ev	0.19938191606021333
PM7_Chemical_Potential_ev	-5.2735
PM7_Electronigativity_ev	5.2735
PM7_Back_Donation_Energy_ev	-1.253875
PM7_Electrophilicity_ev	2.772385828930316
OPENEYE_Name	cyclopentyl 2-(4-pyridyl)acetate
SMILES	c1cnccc1CC(=O)OC2CCCC2
Canonical_SMILES	O=C(Cc1ccncc1)OC1CCCC1
InChI	1/C12H15NO2/c14-12(15-11-3-1-2-4-11)9-10-5-7-13-8-6-10/h5-8,11H,1-4,9H2
InChI_3D	1S/C12H15NO2/c14-12(15-11-3-1-2-4-11)9-10-5-7-13-8-6-10/h5-8,11H,1-4,9H2
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,12,5,11,6,13,14,15/E:(1,2)(3,4)(5,6)(7,8)/rA:30nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;s7;s7;s8;s9s10;s5s6;s3d4;d6;s6s11;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-2,0;2.2671,-5.0585,0;1.5238,-5.73,0;1.8604,-4.1435,0;.6541,-5.2275,0;.866,-4.25,0;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;1.2301,-6.1346,0;1.8958,-6.0642,0;2.3358,-3.9888,0;1.7558,-3.6545,0;.179,-5.0717,0;.45,-5.684,0;.3689,-4.1967,0;.5,-1,0;-.5,-1,0;
Duplicates	CHEMBL105289
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105289.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105289.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105289.sdf