CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102981_s0 (3086)

Formula C₁₄H₁₉NO₂

MW 233.31

InChIKey ZUSBLVRUYCSEGN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 3.07

logP 3.061

PSA 39.19

MR 66.83

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.16119

PM7_Total_Energy_ev -2753.52783

PM7_Electronic_Energy_ev -19242.78224

PM7_Dipole_Debye 2.43332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.329

PM7_LUMO_Energy_ev -0.287

PM7_COSMO_Area_square_ang 260.44

PM7_COSMO_Volue_cubic_ang 303.51

PM7_Electron_Affinity_ev 0.287

PM7_Ionization_Energy_ev 10.329

PM7_Energy_Gap_ev 10.042

PM7_Global_Hardness_ev 5.021

PM7_Global_Softness_ev 0.19916351324437362

PM7_Chemical_Potential_ev -5.308

PM7_Electronigativity_ev 5.308

PM7_Back_Donation_Energy_ev -1.25525

PM7_Electrophilicity_ev 2.805702449711213

OPENEYE_Name cyclohexyl (2~{R})-2-(4-pyridyl)propanoate

SMILES c1cnccc1C(C(=O)OC2CCCCC2)C

Canonical_SMILES C[C@H](c1ccncc1)C(=O)OC1CCCCC1

InChI 1/C14H19NO2/c1-11(12-7-9-15-10-8-12)14(16)17-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3

InChI_3D 1S/C14H19NO2/c1-11(12-7-9-15-10-8-12)14(16)17-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3/t11-/m1/s1

AuxInfo 1/0/N:13,7,8,9,10,11,1,2,3,4,14,5,12,6,15,16,17/E:(3,4)(5,6)(7,8)(9,10)/rA:36cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;s7;s7;s8;s9;s10s11;;s5s6s13;s3d4;d6;s6s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-2.75,0;2.1613,-6.5375,0;2.5042,-5.5981,0;1.1773,-6.716,0;1.8566,-4.8294,0;.5297,-5.9472,0;.866,-5,0;1,-1.75,0;0,-1.75,0;0,2.0104,0;-.866,-3.25,0;.866,-3.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1628,-7.0375,0;2.6538,-6.6238,0;2.9372,-5.8481,0;2.8252,-5.2148,0;.7451,-6.9672,0;1.3502,-7.1851,0;2.2896,-4.5794,0;1.6865,-4.3592,0;.0952,-5.6998,0;.2098,-6.3315,0;.3733,-4.9151,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-.5,-1.75,0;

Duplicates CHEMBL102981_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102981_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102981_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102981_s0.sdf

Formula	C₁₄H₁₉NO₂
MW	233.31
InChIKey	ZUSBLVRUYCSEGN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	3.07
logP	3.061
PSA	39.19
MR	66.83
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.16119
PM7_Total_Energy_ev	-2753.52783
PM7_Electronic_Energy_ev	-19242.78224
PM7_Dipole_Debye	2.43332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.329
PM7_LUMO_Energy_ev	-0.287
PM7_COSMO_Area_square_ang	260.44
PM7_COSMO_Volue_cubic_ang	303.51
PM7_Electron_Affinity_ev	0.287
PM7_Ionization_Energy_ev	10.329
PM7_Energy_Gap_ev	10.042
PM7_Global_Hardness_ev	5.021
PM7_Global_Softness_ev	0.19916351324437362
PM7_Chemical_Potential_ev	-5.308
PM7_Electronigativity_ev	5.308
PM7_Back_Donation_Energy_ev	-1.25525
PM7_Electrophilicity_ev	2.805702449711213
OPENEYE_Name	cyclohexyl (2~{R})-2-(4-pyridyl)propanoate
SMILES	c1cnccc1C(C(=O)OC2CCCCC2)C
Canonical_SMILES	C[C@H](c1ccncc1)C(=O)OC1CCCCC1
InChI	1/C14H19NO2/c1-11(12-7-9-15-10-8-12)14(16)17-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3
InChI_3D	1S/C14H19NO2/c1-11(12-7-9-15-10-8-12)14(16)17-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3/t11-/m1/s1
AuxInfo	1/0/N:13,7,8,9,10,11,1,2,3,4,14,5,12,6,15,16,17/E:(3,4)(5,6)(7,8)(9,10)/rA:36cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;s7;s7;s8;s9;s10s11;;s5s6s13;s3d4;d6;s6s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-2.75,0;2.1613,-6.5375,0;2.5042,-5.5981,0;1.1773,-6.716,0;1.8566,-4.8294,0;.5297,-5.9472,0;.866,-5,0;1,-1.75,0;0,-1.75,0;0,2.0104,0;-.866,-3.25,0;.866,-3.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1628,-7.0375,0;2.6538,-6.6238,0;2.9372,-5.8481,0;2.8252,-5.2148,0;.7451,-6.9672,0;1.3502,-7.1851,0;2.2896,-4.5794,0;1.6865,-4.3592,0;.0952,-5.6998,0;.2098,-6.3315,0;.3733,-4.9151,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-.5,-1.75,0;
Duplicates	CHEMBL102981_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102981_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102981_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102981_s0.sdf