CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109982_p7 (10765)

Formula C₂₂H₂₈NO₂

MW 338.47

InChIKey XWWFSEZWAMOPJO-DDIKNLGVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

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 4.92

logP 4.3898

PSA 30.74

MR 106.103

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.62106

PM7_Total_Energy_ev -3850.53203

PM7_Electronic_Energy_ev -33789.76607

PM7_Dipole_Debye 13.26357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.711

PM7_LUMO_Energy_ev -3.573

PM7_COSMO_Area_square_ang 353.31

PM7_COSMO_Volue_cubic_ang 448.38

PM7_Electron_Affinity_ev 3.573

PM7_Ionization_Energy_ev 11.711

PM7_Energy_Gap_ev 8.138

PM7_Global_Hardness_ev 4.069

PM7_Global_Softness_ev 0.2457606291472106

PM7_Chemical_Potential_ev -7.642

PM7_Electronigativity_ev 7.642

PM7_Back_Donation_Energy_ev -1.01725

PM7_Electrophilicity_ev 7.1762305234701405

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

SMILES c1ccc(cc1)C(c2ccccc2)C(=O)OCC[NH+]3CCCCCC3

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

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/p+1/fC22H28NO2/h23H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-.416,8.1152,0;-6.3531,3.4985,0;-.2763,7.125,0;-1.3413,8.4946,0;-6.4929,4.4887,0;-5.4279,3.1191,0;-1.0698,6.5079,0;-2.1348,7.8776,0;-5.6994,5.1058,0;-4.6343,3.7361,0;-2.0031,6.8811,0;-4.7661,4.7326,0;-2.7707,5.0174,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-.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;-6.7478,3.1916,0;.1872,6.9373,0;-1.409,8.99,0;-6.9563,4.6764,0;-5.3601,2.6237,0;-.9999,6.0128,0;-2.5974,8.0673,0;-5.7693,5.6009,0;-4.1717,3.5464,0;.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;-.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 CHEMBL109982_p7;CHEMBL1203093_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109982_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109982_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109982_p7.sdf

Formula	C₂₂H₂₈NO₂
MW	338.47
InChIKey	XWWFSEZWAMOPJO-DDIKNLGVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
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	4.92
logP	4.3898
PSA	30.74
MR	106.103
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.62106
PM7_Total_Energy_ev	-3850.53203
PM7_Electronic_Energy_ev	-33789.76607
PM7_Dipole_Debye	13.26357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.711
PM7_LUMO_Energy_ev	-3.573
PM7_COSMO_Area_square_ang	353.31
PM7_COSMO_Volue_cubic_ang	448.38
PM7_Electron_Affinity_ev	3.573
PM7_Ionization_Energy_ev	11.711
PM7_Energy_Gap_ev	8.138
PM7_Global_Hardness_ev	4.069
PM7_Global_Softness_ev	0.2457606291472106
PM7_Chemical_Potential_ev	-7.642
PM7_Electronigativity_ev	7.642
PM7_Back_Donation_Energy_ev	-1.01725
PM7_Electrophilicity_ev	7.1762305234701405
OPENEYE_Name	2-(azepan-1-ium-1-yl)ethyl 2,2-diphenylacetate
SMILES	c1ccc(cc1)C(c2ccccc2)C(=O)OCC[NH+]3CCCCCC3
Canonical_SMILES	O=C(C(c1ccccc1)c1ccccc1)OCC[NH+]1CCCCCC1
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/p+1/fC22H28NO2/h23H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-.416,8.1152,0;-6.3531,3.4985,0;-.2763,7.125,0;-1.3413,8.4946,0;-6.4929,4.4887,0;-5.4279,3.1191,0;-1.0698,6.5079,0;-2.1348,7.8776,0;-5.6994,5.1058,0;-4.6343,3.7361,0;-2.0031,6.8811,0;-4.7661,4.7326,0;-2.7707,5.0174,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-.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;-6.7478,3.1916,0;.1872,6.9373,0;-1.409,8.99,0;-6.9563,4.6764,0;-5.3601,2.6237,0;-.9999,6.0128,0;-2.5974,8.0673,0;-5.7693,5.6009,0;-4.1717,3.5464,0;.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;-.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	CHEMBL109982_p7;CHEMBL1203093_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109982_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109982_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109982_p7.sdf