CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109791_s0_p7 (10550)

Formula C₂₂H₃₄NO₂

MW 344.52

InChIKey KXESMFYWBYJVLJ-VKJDIFRINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

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 1

XLogP3 0

XLogP 5.48

logP 4.9218

PSA 30.74

MR 108.344

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.94624

PM7_Total_Energy_ev -3932.81128

PM7_Electronic_Energy_ev -36470.90828

PM7_Dipole_Debye 12.45147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.459

PM7_LUMO_Energy_ev -3.508

PM7_COSMO_Area_square_ang 359.93

PM7_COSMO_Volue_cubic_ang 466.78

PM7_Electron_Affinity_ev 3.508

PM7_Ionization_Energy_ev 12.459

PM7_Energy_Gap_ev 8.951

PM7_Global_Hardness_ev 4.4755

PM7_Global_Softness_ev 0.22343872193051056

PM7_Chemical_Potential_ev -7.9835

PM7_Electronigativity_ev 7.9835

PM7_Back_Donation_Energy_ev -1.118875

PM7_Electrophilicity_ev 7.120575606077534

OPENEYE_Name 2-(azepan-1-ium-1-yl)ethyl (2~{S})-2-cyclohexyl-2-phenyl-acetate

SMILES c1ccc(cc1)C(C(=O)OCC[NH+]2CCCCCC2)C3CCCCC3

Canonical_SMILES O=C([C@H](c1ccccc1)C1CCCCC1)OCC[NH+]1CCCCCC1

InChI 1/C22H33NO2/c24-22(25-18-17-23-15-9-1-2-10-16-23)21(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3,5-6,11-12,20-21H,1-2,4,7-10,13-18H2/p+1/fC22H34NO2/h23H/q+1

InChI_3D 1S/C22H33NO2/c24-22(25-18-17-23-15-9-1-2-10-16-23)21(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3,5-6,11-12,20-21H,1-2,4,7-10,13-18H2/p+1/t21-/m1/s1

AuxInfo 1/1/N:9,10,1,8,2,3,11,12,13,14,4,5,15,16,17,18,20,21,6,19,22,7,23,24,25/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s8;s8;s9;s10;s11;s12;s13;s14;s15s16;;s20;s6s7s19;s17s18s20;d7;s7s21;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s23;/rC:-.416,8.1152,0;-.2763,7.125,0;-1.3413,8.4946,0;-1.0698,6.5079,0;-2.1348,7.8776,0;-2.0031,6.8811,0;-2.7707,5.0174,0;-6.7749,4.8113,0;;1.0058,-.0072,0;-6.2438,5.6587,0;-6.3118,3.925,0;-.6197,.7929,0;1.6419,.7688,0;-5.2394,5.6193,0;-5.3073,3.8857,0;-.3849,1.7722,0;1.4246,1.748,0;-4.7661,4.7326,0;-.5524,3.5755,0;-1.1663,4.3649,0;-3.3846,5.8068,0;.5218,2.194,0;-3.1475,4.0911,0;-1.7801,5.1543,0;-.0213,8.4221,0;.1872,6.9373,0;-1.409,8.99,0;-.9999,6.0128,0;-2.5974,8.0673,0;-7.1705,4.5056,0;-7.1454,5.1471,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-6.707,5.8471,0;-6.1383,6.1474,0;-6.2448,3.4295,0;-6.7883,3.7735,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-5.3079,6.1146,0;-4.7638,5.7737,0;-4.8453,3.6946,0;-5.4143,3.3972,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-4.3966,4.3957,0;-.1577,3.8824,0;-.9472,3.2686,0;-1.561,4.058,0;-.7716,4.6718,0;-3.6915,6.2016,0;.8379,2.5814,0;

Duplicates CHEMBL109791_s0_p7;CHEMBL1203079_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109791_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109791_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109791_s0_p7.sdf

Formula	C₂₂H₃₄NO₂
MW	344.52
InChIKey	KXESMFYWBYJVLJ-VKJDIFRINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
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	1
XLogP3	0
XLogP	5.48
logP	4.9218
PSA	30.74
MR	108.344
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.94624
PM7_Total_Energy_ev	-3932.81128
PM7_Electronic_Energy_ev	-36470.90828
PM7_Dipole_Debye	12.45147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.459
PM7_LUMO_Energy_ev	-3.508
PM7_COSMO_Area_square_ang	359.93
PM7_COSMO_Volue_cubic_ang	466.78
PM7_Electron_Affinity_ev	3.508
PM7_Ionization_Energy_ev	12.459
PM7_Energy_Gap_ev	8.951
PM7_Global_Hardness_ev	4.4755
PM7_Global_Softness_ev	0.22343872193051056
PM7_Chemical_Potential_ev	-7.9835
PM7_Electronigativity_ev	7.9835
PM7_Back_Donation_Energy_ev	-1.118875
PM7_Electrophilicity_ev	7.120575606077534
OPENEYE_Name	2-(azepan-1-ium-1-yl)ethyl (2~{S})-2-cyclohexyl-2-phenyl-acetate
SMILES	c1ccc(cc1)C(C(=O)OCC[NH+]2CCCCCC2)C3CCCCC3
Canonical_SMILES	O=C([C@H](c1ccccc1)C1CCCCC1)OCC[NH+]1CCCCCC1
InChI	1/C22H33NO2/c24-22(25-18-17-23-15-9-1-2-10-16-23)21(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3,5-6,11-12,20-21H,1-2,4,7-10,13-18H2/p+1/fC22H34NO2/h23H/q+1
InChI_3D	1S/C22H33NO2/c24-22(25-18-17-23-15-9-1-2-10-16-23)21(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3,5-6,11-12,20-21H,1-2,4,7-10,13-18H2/p+1/t21-/m1/s1
AuxInfo	1/1/N:9,10,1,8,2,3,11,12,13,14,4,5,15,16,17,18,20,21,6,19,22,7,23,24,25/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s8;s8;s9;s10;s11;s12;s13;s14;s15s16;;s20;s6s7s19;s17s18s20;d7;s7s21;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s23;/rC:-.416,8.1152,0;-.2763,7.125,0;-1.3413,8.4946,0;-1.0698,6.5079,0;-2.1348,7.8776,0;-2.0031,6.8811,0;-2.7707,5.0174,0;-6.7749,4.8113,0;;1.0058,-.0072,0;-6.2438,5.6587,0;-6.3118,3.925,0;-.6197,.7929,0;1.6419,.7688,0;-5.2394,5.6193,0;-5.3073,3.8857,0;-.3849,1.7722,0;1.4246,1.748,0;-4.7661,4.7326,0;-.5524,3.5755,0;-1.1663,4.3649,0;-3.3846,5.8068,0;.5218,2.194,0;-3.1475,4.0911,0;-1.7801,5.1543,0;-.0213,8.4221,0;.1872,6.9373,0;-1.409,8.99,0;-.9999,6.0128,0;-2.5974,8.0673,0;-7.1705,4.5056,0;-7.1454,5.1471,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-6.707,5.8471,0;-6.1383,6.1474,0;-6.2448,3.4295,0;-6.7883,3.7735,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-5.3079,6.1146,0;-4.7638,5.7737,0;-4.8453,3.6946,0;-5.4143,3.3972,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-4.3966,4.3957,0;-.1577,3.8824,0;-.9472,3.2686,0;-1.561,4.058,0;-.7716,4.6718,0;-3.6915,6.2016,0;.8379,2.5814,0;
Duplicates	CHEMBL109791_s0_p7;CHEMBL1203079_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109791_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109791_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109791_s0_p7.sdf