CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109711_p0 (10452)

Formula C₁₆H₂₉NO₂

MW 267.41

InChIKey KCPZDYYHSDENOF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 3.3139

PSA 29.54

MR 82.894

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.44232

PM7_Total_Energy_ev -3134.47183

PM7_Electronic_Energy_ev -25460.68717

PM7_Dipole_Debye 2.5434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.54

PM7_LUMO_Energy_ev 1.339

PM7_COSMO_Area_square_ang 296.25

PM7_COSMO_Volue_cubic_ang 372.5

PM7_Electron_Affinity_ev -1.339

PM7_Ionization_Energy_ev 8.54

PM7_Energy_Gap_ev 9.879

PM7_Global_Hardness_ev 4.9395

PM7_Global_Softness_ev 0.20244964065188784

PM7_Chemical_Potential_ev -3.6005

PM7_Electronigativity_ev 3.6005

PM7_Back_Donation_Energy_ev -1.234875

PM7_Electrophilicity_ev 1.3122381060836117

OPENEYE_Name 2-(azepan-1-yl)ethyl 2-cyclohexylacetate

SMILES C(=O)(CC1CCCCC1)OCCN2CCCCCC2

Canonical_SMILES O=C(CC1CCCCC1)OCCN1CCCCCC1

InChI 1/C16H29NO2/c18-16(14-15-8-4-3-5-9-15)19-13-12-17-10-6-1-2-7-11-17/h15H,1-14H2

InChI_3D 1S/C16H29NO2/c18-16(14-15-8-4-3-5-9-15)19-13-12-17-10-6-1-2-7-11-17/h15H,1-14H2

AuxInfo 1/0/N:3,4,2,5,6,7,8,9,10,11,12,15,16,14,13,1,17,18,19/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:48nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s3;s4;s5;s6;s7;s8;s9s10;s1s13;;s15;s11s12s15;d1;s1s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;/rC:-.3032,5.7039,0;1.0422,9.9759,0;;1.0058,-.0072,0;1.3741,9.0326,0;.0604,10.1659,0;-.6197,.7929,0;1.6419,.7688,0;.7175,8.2715,0;-.5962,9.4048,0;-.3849,1.7722,0;1.4246,1.748,0;-.271,8.4537,0;-.2915,6.7038,0;.5335,3.1939,0;.5452,4.1939,0;.5218,2.194,0;-1.175,5.2141,0;.5569,5.1938,0;1.0496,10.4759,0;1.5357,10.0565,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;1.81,9.2775,0;1.6906,8.6455,0;-.3689,10.4222,0;.2388,10.633,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;1.1476,8.0164,0;.5419,7.8033,0;-1.0335,9.1625,0;-.9115,9.7928,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-.7647,8.3746,0;-.7914,6.7097,0;.2085,6.698,0;1.0335,3.1881,0;.0335,3.1998,0;.0453,4.1997,0;1.0452,4.188,0;

Duplicates CHEMBL109711_p0;CHEMBL1203080_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109711_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109711_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109711_p0.sdf

Formula	C₁₆H₂₉NO₂
MW	267.41
InChIKey	KCPZDYYHSDENOF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	3.3139
PSA	29.54
MR	82.894
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.44232
PM7_Total_Energy_ev	-3134.47183
PM7_Electronic_Energy_ev	-25460.68717
PM7_Dipole_Debye	2.5434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.54
PM7_LUMO_Energy_ev	1.339
PM7_COSMO_Area_square_ang	296.25
PM7_COSMO_Volue_cubic_ang	372.5
PM7_Electron_Affinity_ev	-1.339
PM7_Ionization_Energy_ev	8.54
PM7_Energy_Gap_ev	9.879
PM7_Global_Hardness_ev	4.9395
PM7_Global_Softness_ev	0.20244964065188784
PM7_Chemical_Potential_ev	-3.6005
PM7_Electronigativity_ev	3.6005
PM7_Back_Donation_Energy_ev	-1.234875
PM7_Electrophilicity_ev	1.3122381060836117
OPENEYE_Name	2-(azepan-1-yl)ethyl 2-cyclohexylacetate
SMILES	C(=O)(CC1CCCCC1)OCCN2CCCCCC2
Canonical_SMILES	O=C(CC1CCCCC1)OCCN1CCCCCC1
InChI	1/C16H29NO2/c18-16(14-15-8-4-3-5-9-15)19-13-12-17-10-6-1-2-7-11-17/h15H,1-14H2
InChI_3D	1S/C16H29NO2/c18-16(14-15-8-4-3-5-9-15)19-13-12-17-10-6-1-2-7-11-17/h15H,1-14H2
AuxInfo	1/0/N:3,4,2,5,6,7,8,9,10,11,12,15,16,14,13,1,17,18,19/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:48nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s3;s4;s5;s6;s7;s8;s9s10;s1s13;;s15;s11s12s15;d1;s1s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;/rC:-.3032,5.7039,0;1.0422,9.9759,0;;1.0058,-.0072,0;1.3741,9.0326,0;.0604,10.1659,0;-.6197,.7929,0;1.6419,.7688,0;.7175,8.2715,0;-.5962,9.4048,0;-.3849,1.7722,0;1.4246,1.748,0;-.271,8.4537,0;-.2915,6.7038,0;.5335,3.1939,0;.5452,4.1939,0;.5218,2.194,0;-1.175,5.2141,0;.5569,5.1938,0;1.0496,10.4759,0;1.5357,10.0565,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;1.81,9.2775,0;1.6906,8.6455,0;-.3689,10.4222,0;.2388,10.633,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;1.1476,8.0164,0;.5419,7.8033,0;-1.0335,9.1625,0;-.9115,9.7928,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-.7647,8.3746,0;-.7914,6.7097,0;.2085,6.698,0;1.0335,3.1881,0;.0335,3.1998,0;.0453,4.1997,0;1.0452,4.188,0;
Duplicates	CHEMBL109711_p0;CHEMBL1203080_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109711_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109711_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109711_p0.sdf