CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109982_p0 (10764)

Formula C₂₂H₂₇NO₂

MW 337.46

InChIKey XWWFSEZWAMOPJO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

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 4.92

logP 4.1756

PSA 29.54

MR 105.14

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.9306

PM7_Total_Energy_ev -3842.83497

PM7_Electronic_Energy_ev -33608.64318

PM7_Dipole_Debye 2.469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.58

PM7_LUMO_Energy_ev 0.16

PM7_COSMO_Area_square_ang 352.95

PM7_COSMO_Volue_cubic_ang 441.46

PM7_Electron_Affinity_ev -0.16

PM7_Ionization_Energy_ev 8.58

PM7_Energy_Gap_ev 8.74

PM7_Global_Hardness_ev 4.37

PM7_Global_Softness_ev 0.2288329519450801

PM7_Chemical_Potential_ev -4.21

PM7_Electronigativity_ev 4.21

PM7_Back_Donation_Energy_ev -1.0925

PM7_Electrophilicity_ev 2.027929061784897

OPENEYE_Name 2-(azepan-1-yl)ethyl 2,2-diphenylacetate

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

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

InChI 1/C22H27NO2/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/h3-8,11-14,21H,1-2,9-10,15-18H2

InChI_3D 1S/C22H27NO2/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/h3-8,11-14,21H,1-2,9-10,15-18H2

AuxInfo 1/0/N:14,15,1,2,3,4,5,6,16,17,7,8,9,10,18,19,20,21,11,12,22,13,23,24,25/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(19,20)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;s17;;s20;s11s12s13;s18s19s20;d13;s13s21;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;/rC:3.4687,6.6598,0;-4.0516,6.7479,0;2.9611,5.7982,0;2.9814,7.5331,0;-3.544,7.6095,0;-3.5643,5.8746,0;1.9559,5.81,0;1.9762,7.5448,0;-2.5388,7.5977,0;-2.5592,5.8628,0;1.4584,6.6833,0;-2.0413,6.7243,0;-.3032,5.7039,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.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;-4.5516,6.7537,0;3.2066,5.3626,0;3.2371,7.9627,0;-3.7895,8.045,0;-3.82,5.4449,0;1.7021,5.3791,0;1.7326,7.9815,0;-2.2851,8.0285,0;-2.3155,5.4262,0;.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;1.0335,3.1881,0;.0335,3.1998,0;.0453,4.1997,0;1.0452,4.188,0;-.2856,7.2038,0;

Duplicates CHEMBL109982_p0;CHEMBL1203093_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109982_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109982_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109982_p0.sdf

Formula	C₂₂H₂₇NO₂
MW	337.46
InChIKey	XWWFSEZWAMOPJO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
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	4.92
logP	4.1756
PSA	29.54
MR	105.14
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.9306
PM7_Total_Energy_ev	-3842.83497
PM7_Electronic_Energy_ev	-33608.64318
PM7_Dipole_Debye	2.469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.58
PM7_LUMO_Energy_ev	0.16
PM7_COSMO_Area_square_ang	352.95
PM7_COSMO_Volue_cubic_ang	441.46
PM7_Electron_Affinity_ev	-0.16
PM7_Ionization_Energy_ev	8.58
PM7_Energy_Gap_ev	8.74
PM7_Global_Hardness_ev	4.37
PM7_Global_Softness_ev	0.2288329519450801
PM7_Chemical_Potential_ev	-4.21
PM7_Electronigativity_ev	4.21
PM7_Back_Donation_Energy_ev	-1.0925
PM7_Electrophilicity_ev	2.027929061784897
OPENEYE_Name	2-(azepan-1-yl)ethyl 2,2-diphenylacetate
SMILES	c1ccc(cc1)C(c2ccccc2)C(=O)OCCN3CCCCCC3
Canonical_SMILES	O=C(C(c1ccccc1)c1ccccc1)OCCN1CCCCCC1
InChI	1/C22H27NO2/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/h3-8,11-14,21H,1-2,9-10,15-18H2
InChI_3D	1S/C22H27NO2/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/h3-8,11-14,21H,1-2,9-10,15-18H2
AuxInfo	1/0/N:14,15,1,2,3,4,5,6,16,17,7,8,9,10,18,19,20,21,11,12,22,13,23,24,25/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(19,20)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;s17;;s20;s11s12s13;s18s19s20;d13;s13s21;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;/rC:3.4687,6.6598,0;-4.0516,6.7479,0;2.9611,5.7982,0;2.9814,7.5331,0;-3.544,7.6095,0;-3.5643,5.8746,0;1.9559,5.81,0;1.9762,7.5448,0;-2.5388,7.5977,0;-2.5592,5.8628,0;1.4584,6.6833,0;-2.0413,6.7243,0;-.3032,5.7039,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.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;-4.5516,6.7537,0;3.2066,5.3626,0;3.2371,7.9627,0;-3.7895,8.045,0;-3.82,5.4449,0;1.7021,5.3791,0;1.7326,7.9815,0;-2.2851,8.0285,0;-2.3155,5.4262,0;.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;1.0335,3.1881,0;.0335,3.1998,0;.0453,4.1997,0;1.0452,4.188,0;-.2856,7.2038,0;
Duplicates	CHEMBL109982_p0;CHEMBL1203093_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109982_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109982_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109982_p0.sdf