CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109799_p0 (10558)

Formula C₂₃H₂₉NO₂

MW 351.49

InChIKey QIILMYLBWMCYJQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

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 1

XLogP3 0

XLogP 5

logP 4.5657

PSA 29.54

MR 109.947

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.03821

PM7_Total_Energy_ev -3992.87171

PM7_Electronic_Energy_ev -34868.82141

PM7_Dipole_Debye 2.51468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.504

PM7_LUMO_Energy_ev 0.159

PM7_COSMO_Area_square_ang 377.05

PM7_COSMO_Volue_cubic_ang 471.6

PM7_Electron_Affinity_ev -0.159

PM7_Ionization_Energy_ev 8.504

PM7_Energy_Gap_ev 8.663

PM7_Global_Hardness_ev 4.3315

PM7_Global_Softness_ev 0.23086690522913542

PM7_Chemical_Potential_ev -4.1725

PM7_Electronigativity_ev 4.1725

PM7_Back_Donation_Energy_ev -1.082875

PM7_Electrophilicity_ev 2.009668273115549

OPENEYE_Name 2-(azepan-1-yl)ethyl 3,3-diphenylpropanoate

SMILES c1ccc(cc1)C(c2ccccc2)CC(=O)OCCN3CCCCCC3

Canonical_SMILES O=C(CC(c1ccccc1)c1ccccc1)OCCN1CCCCCC1

InChI 1/C23H29NO2/c25-23(26-18-17-24-15-9-1-2-10-16-24)19-22(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,22H,1-2,9-10,15-19H2

InChI_3D 1S/C23H29NO2/c25-23(26-18-17-24-15-9-1-2-10-16-24)19-22(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,22H,1-2,9-10,15-19H2

AuxInfo 1/0/N:14,15,1,2,3,4,5,6,16,17,7,8,9,10,18,19,21,22,20,11,12,23,13,24,25,26/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(20,21)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;s17;s13;;s21;s11s12s20;s18s19s21;d13;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:3.4804,7.6597,0;-4.0399,7.7478,0;2.9728,6.7981,0;2.9931,8.533,0;-3.5323,8.6094,0;-3.5526,6.8745,0;1.9676,6.8099,0;1.988,8.5448,0;-2.5271,8.5977,0;-2.5475,6.8628,0;1.4701,7.6833,0;-2.0296,7.7243,0;-.3032,5.7039,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-.2915,6.7038,0;.5335,3.1939,0;.5452,4.1939,0;-.2797,7.7038,0;.5218,2.194,0;-1.175,5.2141,0;.5569,5.1938,0;3.9804,7.6539,0;-4.5399,7.7537,0;3.2183,6.3626,0;3.2488,8.9627,0;-3.7778,9.045,0;-3.8083,6.4449,0;1.7139,6.3791,0;1.7443,8.9814,0;-2.2733,9.0285,0;-2.3038,6.4261,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-.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;-.2739,8.2037,0;

Duplicates CHEMBL109799_p0;CHEMBL1744138_m1_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109799_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109799_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109799_p0.sdf

Formula	C₂₃H₂₉NO₂
MW	351.49
InChIKey	QIILMYLBWMCYJQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
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	1
XLogP3	0
XLogP	5
logP	4.5657
PSA	29.54
MR	109.947
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.03821
PM7_Total_Energy_ev	-3992.87171
PM7_Electronic_Energy_ev	-34868.82141
PM7_Dipole_Debye	2.51468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.504
PM7_LUMO_Energy_ev	0.159
PM7_COSMO_Area_square_ang	377.05
PM7_COSMO_Volue_cubic_ang	471.6
PM7_Electron_Affinity_ev	-0.159
PM7_Ionization_Energy_ev	8.504
PM7_Energy_Gap_ev	8.663
PM7_Global_Hardness_ev	4.3315
PM7_Global_Softness_ev	0.23086690522913542
PM7_Chemical_Potential_ev	-4.1725
PM7_Electronigativity_ev	4.1725
PM7_Back_Donation_Energy_ev	-1.082875
PM7_Electrophilicity_ev	2.009668273115549
OPENEYE_Name	2-(azepan-1-yl)ethyl 3,3-diphenylpropanoate
SMILES	c1ccc(cc1)C(c2ccccc2)CC(=O)OCCN3CCCCCC3
Canonical_SMILES	O=C(CC(c1ccccc1)c1ccccc1)OCCN1CCCCCC1
InChI	1/C23H29NO2/c25-23(26-18-17-24-15-9-1-2-10-16-24)19-22(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,22H,1-2,9-10,15-19H2
InChI_3D	1S/C23H29NO2/c25-23(26-18-17-24-15-9-1-2-10-16-24)19-22(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,22H,1-2,9-10,15-19H2
AuxInfo	1/0/N:14,15,1,2,3,4,5,6,16,17,7,8,9,10,18,19,21,22,20,11,12,23,13,24,25,26/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(20,21)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;s17;s13;;s21;s11s12s20;s18s19s21;d13;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:3.4804,7.6597,0;-4.0399,7.7478,0;2.9728,6.7981,0;2.9931,8.533,0;-3.5323,8.6094,0;-3.5526,6.8745,0;1.9676,6.8099,0;1.988,8.5448,0;-2.5271,8.5977,0;-2.5475,6.8628,0;1.4701,7.6833,0;-2.0296,7.7243,0;-.3032,5.7039,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-.2915,6.7038,0;.5335,3.1939,0;.5452,4.1939,0;-.2797,7.7038,0;.5218,2.194,0;-1.175,5.2141,0;.5569,5.1938,0;3.9804,7.6539,0;-4.5399,7.7537,0;3.2183,6.3626,0;3.2488,8.9627,0;-3.7778,9.045,0;-3.8083,6.4449,0;1.7139,6.3791,0;1.7443,8.9814,0;-2.2733,9.0285,0;-2.3038,6.4261,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-.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;-.2739,8.2037,0;
Duplicates	CHEMBL109799_p0;CHEMBL1744138_m1_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109799_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109799_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109799_p0.sdf