CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109711_p7 (10453)

Formula C₁₆H₃₀NO₂

MW 268.42

InChIKey KCPZDYYHSDENOF-OXCZSKKNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 3.5281

PSA 30.74

MR 83.8567

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.34097

PM7_Total_Energy_ev -3142.03856

PM7_Electronic_Energy_ev -25503.9178

PM7_Dipole_Debye 9.93765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.396

PM7_LUMO_Energy_ev -3.689

PM7_COSMO_Area_square_ang 305.6

PM7_COSMO_Volue_cubic_ang 377.58

PM7_Electron_Affinity_ev 3.689

PM7_Ionization_Energy_ev 13.396

PM7_Energy_Gap_ev 9.707

PM7_Global_Hardness_ev 4.8535

PM7_Global_Softness_ev 0.2060368806016277

PM7_Chemical_Potential_ev -8.5425

PM7_Electronigativity_ev 8.5425

PM7_Back_Donation_Energy_ev -1.213375

PM7_Electrophilicity_ev 7.517699211908932

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

SMILES C(=O)(CC1CCCCC1)OCC[NH+]2CCCCCC2

Canonical_SMILES O=C(CC1CCCCC1)OCC[NH+]1CCCCCC1

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/p+1/fC16H30NO2/h17H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:-2.7707,5.0174,0;-4.3801,9.1972,0;;1.0058,-.0072,0;-3.5327,8.6661,0;-5.2664,8.734,0;-.6197,.7929,0;1.6419,.7688,0;-3.5721,7.6617,0;-5.3058,7.7296,0;-.3849,1.7722,0;1.4246,1.748,0;-4.4588,7.1883,0;-3.3846,5.8068,0;-.5524,3.5755,0;-1.1663,4.3649,0;.5218,2.194,0;-3.1475,4.0911,0;-1.7801,5.1543,0;-4.6859,9.5928,0;-4.0443,9.5677,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-3.3444,9.1293,0;-3.044,8.5605,0;-5.7619,8.667,0;-5.418,9.2105,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-3.0768,7.7301,0;-3.4178,7.1861,0;-5.4969,7.2676,0;-5.7942,7.8366,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-4.7957,6.8189,0;-3.7793,5.4999,0;-2.9899,6.1138,0;-.1577,3.8824,0;-.9472,3.2686,0;-1.561,4.058,0;-.7716,4.6718,0;.8379,2.5814,0;

Duplicates CHEMBL109711_p7;CHEMBL1203080_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109711_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109711_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109711_p7.sdf

Formula	C₁₆H₃₀NO₂
MW	268.42
InChIKey	KCPZDYYHSDENOF-OXCZSKKNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	3.5281
PSA	30.74
MR	83.8567
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.34097
PM7_Total_Energy_ev	-3142.03856
PM7_Electronic_Energy_ev	-25503.9178
PM7_Dipole_Debye	9.93765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.396
PM7_LUMO_Energy_ev	-3.689
PM7_COSMO_Area_square_ang	305.6
PM7_COSMO_Volue_cubic_ang	377.58
PM7_Electron_Affinity_ev	3.689
PM7_Ionization_Energy_ev	13.396
PM7_Energy_Gap_ev	9.707
PM7_Global_Hardness_ev	4.8535
PM7_Global_Softness_ev	0.2060368806016277
PM7_Chemical_Potential_ev	-8.5425
PM7_Electronigativity_ev	8.5425
PM7_Back_Donation_Energy_ev	-1.213375
PM7_Electrophilicity_ev	7.517699211908932
OPENEYE_Name	2-(azepan-1-ium-1-yl)ethyl 2-cyclohexylacetate
SMILES	C(=O)(CC1CCCCC1)OCC[NH+]2CCCCCC2
Canonical_SMILES	O=C(CC1CCCCC1)OCC[NH+]1CCCCCC1
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/p+1/fC16H30NO2/h17H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:-2.7707,5.0174,0;-4.3801,9.1972,0;;1.0058,-.0072,0;-3.5327,8.6661,0;-5.2664,8.734,0;-.6197,.7929,0;1.6419,.7688,0;-3.5721,7.6617,0;-5.3058,7.7296,0;-.3849,1.7722,0;1.4246,1.748,0;-4.4588,7.1883,0;-3.3846,5.8068,0;-.5524,3.5755,0;-1.1663,4.3649,0;.5218,2.194,0;-3.1475,4.0911,0;-1.7801,5.1543,0;-4.6859,9.5928,0;-4.0443,9.5677,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-3.3444,9.1293,0;-3.044,8.5605,0;-5.7619,8.667,0;-5.418,9.2105,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-3.0768,7.7301,0;-3.4178,7.1861,0;-5.4969,7.2676,0;-5.7942,7.8366,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-4.7957,6.8189,0;-3.7793,5.4999,0;-2.9899,6.1138,0;-.1577,3.8824,0;-.9472,3.2686,0;-1.561,4.058,0;-.7716,4.6718,0;.8379,2.5814,0;
Duplicates	CHEMBL109711_p7;CHEMBL1203080_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109711_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109711_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109711_p7.sdf