CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109791_s0_p0 (10549)

Formula C₂₂H₃₃NO₂

MW 343.51

InChIKey KXESMFYWBYJVLJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

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 1

XLogP3 0

XLogP 5.48

logP 4.7076

PSA 29.54

MR 107.381

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.5105

PM7_Total_Energy_ev -3925.01556

PM7_Electronic_Energy_ev -35751.96939

PM7_Dipole_Debye 2.33842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev 0.213

PM7_COSMO_Area_square_ang 368.26

PM7_COSMO_Volue_cubic_ang 464.41

PM7_Electron_Affinity_ev -0.213

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 8.75

PM7_Global_Hardness_ev 4.375

PM7_Global_Softness_ev 0.22857142857142856

PM7_Chemical_Potential_ev -4.162

PM7_Electronigativity_ev 4.162

PM7_Back_Donation_Energy_ev -1.09375

PM7_Electrophilicity_ev 1.9796850285714285

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

SMILES c1ccc(cc1)C(C(=O)OCCN2CCCCCC2)C3CCCCC3

Canonical_SMILES O=C([C@H](c1ccccc1)C1CCCCC1)OCCN1CCCCCC1

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

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/t21-/m1/s1

AuxInfo 1/0/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)/rA:58cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.4687,6.6598,0;2.9611,5.7982,0;2.9814,7.5331,0;1.9559,5.81,0;1.9762,7.5448,0;1.4584,6.6833,0;-.3032,5.7039,0;-3.5636,8.0375,0;;1.0058,-.0072,0;-2.6202,8.3694,0;-3.7535,7.0557,0;-.6197,.7929,0;1.6419,.7688,0;-1.8591,7.7128,0;-2.9924,6.3991,0;-.3849,1.7722,0;1.4246,1.748,0;-2.0413,6.7243,0;.5335,3.1939,0;.5452,4.1939,0;-.2915,6.7038,0;.5218,2.194,0;-1.175,5.2141,0;.5569,5.1938,0;3.9687,6.6539,0;3.2066,5.3626,0;3.2371,7.9627,0;1.7021,5.3791,0;1.7326,7.9815,0;-4.0635,8.0449,0;-3.6441,8.531,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-2.8651,8.8053,0;-2.2331,8.6859,0;-4.0098,6.6264,0;-4.2206,7.234,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-1.604,8.1429,0;-1.3909,7.5372,0;-2.7501,5.9618,0;-3.3804,6.0838,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-1.9622,6.2306,0;1.0335,3.1881,0;.0335,3.1998,0;.0453,4.1997,0;1.0452,4.188,0;-.2856,7.2038,0;

Duplicates CHEMBL109791_s0_p0;CHEMBL1203079_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109791_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109791_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109791_s0_p0.sdf

Formula	C₂₂H₃₃NO₂
MW	343.51
InChIKey	KXESMFYWBYJVLJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
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	1
XLogP3	0
XLogP	5.48
logP	4.7076
PSA	29.54
MR	107.381
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.5105
PM7_Total_Energy_ev	-3925.01556
PM7_Electronic_Energy_ev	-35751.96939
PM7_Dipole_Debye	2.33842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	0.213
PM7_COSMO_Area_square_ang	368.26
PM7_COSMO_Volue_cubic_ang	464.41
PM7_Electron_Affinity_ev	-0.213
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	8.75
PM7_Global_Hardness_ev	4.375
PM7_Global_Softness_ev	0.22857142857142856
PM7_Chemical_Potential_ev	-4.162
PM7_Electronigativity_ev	4.162
PM7_Back_Donation_Energy_ev	-1.09375
PM7_Electrophilicity_ev	1.9796850285714285
OPENEYE_Name	2-(azepan-1-yl)ethyl (2~{S})-2-cyclohexyl-2-phenyl-acetate
SMILES	c1ccc(cc1)C(C(=O)OCCN2CCCCCC2)C3CCCCC3
Canonical_SMILES	O=C([C@H](c1ccccc1)C1CCCCC1)OCCN1CCCCCC1
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
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/t21-/m1/s1
AuxInfo	1/0/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)/rA:58cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.4687,6.6598,0;2.9611,5.7982,0;2.9814,7.5331,0;1.9559,5.81,0;1.9762,7.5448,0;1.4584,6.6833,0;-.3032,5.7039,0;-3.5636,8.0375,0;;1.0058,-.0072,0;-2.6202,8.3694,0;-3.7535,7.0557,0;-.6197,.7929,0;1.6419,.7688,0;-1.8591,7.7128,0;-2.9924,6.3991,0;-.3849,1.7722,0;1.4246,1.748,0;-2.0413,6.7243,0;.5335,3.1939,0;.5452,4.1939,0;-.2915,6.7038,0;.5218,2.194,0;-1.175,5.2141,0;.5569,5.1938,0;3.9687,6.6539,0;3.2066,5.3626,0;3.2371,7.9627,0;1.7021,5.3791,0;1.7326,7.9815,0;-4.0635,8.0449,0;-3.6441,8.531,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-2.8651,8.8053,0;-2.2331,8.6859,0;-4.0098,6.6264,0;-4.2206,7.234,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-1.604,8.1429,0;-1.3909,7.5372,0;-2.7501,5.9618,0;-3.3804,6.0838,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-1.9622,6.2306,0;1.0335,3.1881,0;.0335,3.1998,0;.0453,4.1997,0;1.0452,4.188,0;-.2856,7.2038,0;
Duplicates	CHEMBL109791_s0_p0;CHEMBL1203079_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109791_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109791_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109791_s0_p0.sdf