CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101743 (1878)

Formula C₁₅H₂₁NO₂

MW 247.34

InChIKey OXWFJOQWZXQYJJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

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 3.39

logP 3.1361

PSA 39.19

MR 71.637

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.94229

PM7_Total_Energy_ev -2903.55827

PM7_Electronic_Energy_ev -19739.87767

PM7_Dipole_Debye 4.52128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.287

PM7_LUMO_Energy_ev -0.258

PM7_COSMO_Area_square_ang 297.92

PM7_COSMO_Volue_cubic_ang 323.03

PM7_Electron_Affinity_ev 0.258

PM7_Ionization_Energy_ev 10.287

PM7_Energy_Gap_ev 10.029

PM7_Global_Hardness_ev 5.0145

PM7_Global_Softness_ev 0.1994216771363047

PM7_Chemical_Potential_ev -5.2725

PM7_Electronigativity_ev 5.2725

PM7_Back_Donation_Energy_ev -1.253625

PM7_Electrophilicity_ev 2.7718871522584503

OPENEYE_Name (4-ethylcyclohexyl) 2-(4-pyridyl)acetate

SMILES c1cnccc1CC(=O)OC2CCC(CC2)CC

Canonical_SMILES CC[C@@H]1CC[C@H](CC1)OC(=O)Cc1ccncc1

InChI 1/C15H21NO2/c1-2-12-3-5-14(6-4-12)18-15(17)11-13-7-9-16-10-8-13/h7-10,12,14H,2-6,11H2,1H3

InChI_3D 1S/C15H21NO2/c1-2-12-3-5-14(6-4-12)18-15(17)11-13-7-9-16-10-8-13/h7-10,12,14H,2-6,11H2,1H3/t12-,14-

AuxInfo 1/0/N:13,15,7,8,9,10,1,2,3,4,14,11,5,12,6,16,17,18/E:(3,4)(5,6)(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;s7;s8;s7s8;s9s10;;s5s6;s11s13;s3d4;d6;s6s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-2,0;-2.5042,-4.8481,0;-1.1773,-5.966,0;-1.8566,-4.0794,0;-.5297,-5.1972,0;-2.1613,-5.7875,0;-.866,-4.25,0;-2.1694,-8.5375,0;0,-1,0;-2.1664,-7.5375,0;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;-2.9372,-5.0981,0;-2.8252,-4.4648,0;-.7451,-6.2172,0;-1.3502,-6.4351,0;-2.2896,-3.8294,0;-1.6865,-3.6092,0;-.0952,-4.9498,0;-.2098,-5.5815,0;-2.6538,-5.8738,0;-.3733,-4.1651,0;-1.6694,-8.539,0;-2.6694,-8.536,0;-2.1708,-9.0375,0;-.5,-1,0;.5,-1,0;-1.6664,-7.539,0;-2.6664,-7.536,0;

Duplicates CHEMBL101743

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101743.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101743.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101743.sdf

Formula	C₁₅H₂₁NO₂
MW	247.34
InChIKey	OXWFJOQWZXQYJJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
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	3.39
logP	3.1361
PSA	39.19
MR	71.637
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.94229
PM7_Total_Energy_ev	-2903.55827
PM7_Electronic_Energy_ev	-19739.87767
PM7_Dipole_Debye	4.52128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.287
PM7_LUMO_Energy_ev	-0.258
PM7_COSMO_Area_square_ang	297.92
PM7_COSMO_Volue_cubic_ang	323.03
PM7_Electron_Affinity_ev	0.258
PM7_Ionization_Energy_ev	10.287
PM7_Energy_Gap_ev	10.029
PM7_Global_Hardness_ev	5.0145
PM7_Global_Softness_ev	0.1994216771363047
PM7_Chemical_Potential_ev	-5.2725
PM7_Electronigativity_ev	5.2725
PM7_Back_Donation_Energy_ev	-1.253625
PM7_Electrophilicity_ev	2.7718871522584503
OPENEYE_Name	(4-ethylcyclohexyl) 2-(4-pyridyl)acetate
SMILES	c1cnccc1CC(=O)OC2CCC(CC2)CC
Canonical_SMILES	CC[C@@H]1CC[C@H](CC1)OC(=O)Cc1ccncc1
InChI	1/C15H21NO2/c1-2-12-3-5-14(6-4-12)18-15(17)11-13-7-9-16-10-8-13/h7-10,12,14H,2-6,11H2,1H3
InChI_3D	1S/C15H21NO2/c1-2-12-3-5-14(6-4-12)18-15(17)11-13-7-9-16-10-8-13/h7-10,12,14H,2-6,11H2,1H3/t12-,14-
AuxInfo	1/0/N:13,15,7,8,9,10,1,2,3,4,14,11,5,12,6,16,17,18/E:(3,4)(5,6)(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;s7;s8;s7s8;s9s10;;s5s6;s11s13;s3d4;d6;s6s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-2,0;-2.5042,-4.8481,0;-1.1773,-5.966,0;-1.8566,-4.0794,0;-.5297,-5.1972,0;-2.1613,-5.7875,0;-.866,-4.25,0;-2.1694,-8.5375,0;0,-1,0;-2.1664,-7.5375,0;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;-2.9372,-5.0981,0;-2.8252,-4.4648,0;-.7451,-6.2172,0;-1.3502,-6.4351,0;-2.2896,-3.8294,0;-1.6865,-3.6092,0;-.0952,-4.9498,0;-.2098,-5.5815,0;-2.6538,-5.8738,0;-.3733,-4.1651,0;-1.6694,-8.539,0;-2.6694,-8.536,0;-2.1708,-9.0375,0;-.5,-1,0;.5,-1,0;-1.6664,-7.539,0;-2.6664,-7.536,0;
Duplicates	CHEMBL101743
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101743.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101743.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101743.sdf