CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185216_m2_p7 (2526981)

Formula C₂₃H₂₅N₂O₂

MW 361.46

InChIKey GGKRTUCELDGZSB-WNODEGOFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 3.8562

PSA 65.97

MR 109.432

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.05016

PM7_Total_Energy_ev -4118.95554

PM7_Electronic_Energy_ev -33714.34575

PM7_Dipole_Debye 17.04972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.878

PM7_LUMO_Energy_ev -3.35

PM7_COSMO_Area_square_ang 410.84

PM7_COSMO_Volue_cubic_ang 451.08

PM7_Electron_Affinity_ev 3.35

PM7_Ionization_Energy_ev 10.878

PM7_Energy_Gap_ev 7.528

PM7_Global_Hardness_ev 3.764

PM7_Global_Softness_ev 0.26567481402763016

PM7_Chemical_Potential_ev -7.114

PM7_Electronigativity_ev 7.114

PM7_Back_Donation_Energy_ev -0.941

PM7_Electrophilicity_ev 6.72276780021254

OPENEYE_Name [(2~{R})-2-[[3-(3-ethoxyphenyl)benzoyl]amino]-2-phenyl-ethyl]ammonium

SMILES c1ccc(cc1)C(C[NH3+])NC(=O)c2cccc(c2)c3cccc(c3)OCC

Canonical_SMILES CCOc1cccc(c1)c1cccc(c1)C(=O)N[C@H](c1ccccc1)C[NH3+]

InChI 1/C23H24N2O2/c1-2-27-21-13-7-11-19(15-21)18-10-6-12-20(14-18)23(26)25-22(16-24)17-8-4-3-5-9-17/h3-15,22H,2,16,24H2,1H3,(H,25,26)/p+1/fC23H25N2O2/h24-25H/q+1

InChI_3D 1S/C23H24N2O2/c1-2-27-21-13-7-11-19(15-21)18-10-6-12-20(14-18)23(26)25-22(16-24)17-8-4-3-5-9-17/h3-15,22H,2,16,24H2,1H3,(H,25,26)/p+1/t22-/m0/s1

AuxInfo 1/1/N:20,22,1,2,3,4,5,9,10,6,7,8,11,12,13,21,17,14,15,16,18,23,19,24,25,26,27/E:(4,5)(8,9)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s4;s2;d3;s5;;;s6d12;s7d13s14;d8s12;d9s10;d11s13;s16;;;s20;s17s21;s21;s19s23;d19;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7335,7.7733,0;-2.6018,8.2746,0;.866,8.2708,0;-1.7343,7.7771,0;1.7335,6.7681,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6018,9.2798,0;-.0015,6.7681,0;-.8668,9.2798,0;-.0015,7.7733,0;-.8668,8.2746,0;.866,6.2604,0;0,2.0104,0;-1.7343,9.7875,0;.866,5.2604,0;-3.4663,11.7875,0;-1,3.7604,0;-2.6003,11.2875,0;0,3.7604,0;-2,3.7604,0;0,4.7604,0;1.7321,4.7604,0;-1.7343,10.7875,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,8.0239,0;-3.0344,8.0239,0;.866,8.7708,0;-1.7343,7.2771,0;2.1673,6.5194,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0355,9.5285,0;-.4352,6.5194,0;-.433,9.5285,0;-3.7163,11.3544,0;-3.2163,12.2205,0;-3.8993,12.0375,0;-1,3.2604,0;-1,4.2604,0;-2.3503,11.7205,0;-2.8503,10.8544,0;.5,3.7604,0;-2,3.2604,0;-2,4.2604,0;-.433,5.0104,0;-2.5,3.7604,0;

Duplicates CHEMBL5185216_m2_p7;CHEMBL5187606_m2_p7;CHEMBL5221825_p7;CHEMBL5221980_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185216_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185216_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185216_m2_p7.sdf

Formula	C₂₃H₂₅N₂O₂
MW	361.46
InChIKey	GGKRTUCELDGZSB-WNODEGOFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	3.8562
PSA	65.97
MR	109.432
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.05016
PM7_Total_Energy_ev	-4118.95554
PM7_Electronic_Energy_ev	-33714.34575
PM7_Dipole_Debye	17.04972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.878
PM7_LUMO_Energy_ev	-3.35
PM7_COSMO_Area_square_ang	410.84
PM7_COSMO_Volue_cubic_ang	451.08
PM7_Electron_Affinity_ev	3.35
PM7_Ionization_Energy_ev	10.878
PM7_Energy_Gap_ev	7.528
PM7_Global_Hardness_ev	3.764
PM7_Global_Softness_ev	0.26567481402763016
PM7_Chemical_Potential_ev	-7.114
PM7_Electronigativity_ev	7.114
PM7_Back_Donation_Energy_ev	-0.941
PM7_Electrophilicity_ev	6.72276780021254
OPENEYE_Name	[(2~{R})-2-[[3-(3-ethoxyphenyl)benzoyl]amino]-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)C(C[NH3+])NC(=O)c2cccc(c2)c3cccc(c3)OCC
Canonical_SMILES	CCOc1cccc(c1)c1cccc(c1)C(=O)N[C@H](c1ccccc1)C[NH3+]
InChI	1/C23H24N2O2/c1-2-27-21-13-7-11-19(15-21)18-10-6-12-20(14-18)23(26)25-22(16-24)17-8-4-3-5-9-17/h3-15,22H,2,16,24H2,1H3,(H,25,26)/p+1/fC23H25N2O2/h24-25H/q+1
InChI_3D	1S/C23H24N2O2/c1-2-27-21-13-7-11-19(15-21)18-10-6-12-20(14-18)23(26)25-22(16-24)17-8-4-3-5-9-17/h3-15,22H,2,16,24H2,1H3,(H,25,26)/p+1/t22-/m0/s1
AuxInfo	1/1/N:20,22,1,2,3,4,5,9,10,6,7,8,11,12,13,21,17,14,15,16,18,23,19,24,25,26,27/E:(4,5)(8,9)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s4;s2;d3;s5;;;s6d12;s7d13s14;d8s12;d9s10;d11s13;s16;;;s20;s17s21;s21;s19s23;d19;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7335,7.7733,0;-2.6018,8.2746,0;.866,8.2708,0;-1.7343,7.7771,0;1.7335,6.7681,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6018,9.2798,0;-.0015,6.7681,0;-.8668,9.2798,0;-.0015,7.7733,0;-.8668,8.2746,0;.866,6.2604,0;0,2.0104,0;-1.7343,9.7875,0;.866,5.2604,0;-3.4663,11.7875,0;-1,3.7604,0;-2.6003,11.2875,0;0,3.7604,0;-2,3.7604,0;0,4.7604,0;1.7321,4.7604,0;-1.7343,10.7875,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,8.0239,0;-3.0344,8.0239,0;.866,8.7708,0;-1.7343,7.2771,0;2.1673,6.5194,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0355,9.5285,0;-.4352,6.5194,0;-.433,9.5285,0;-3.7163,11.3544,0;-3.2163,12.2205,0;-3.8993,12.0375,0;-1,3.2604,0;-1,4.2604,0;-2.3503,11.7205,0;-2.8503,10.8544,0;.5,3.7604,0;-2,3.2604,0;-2,4.2604,0;-.433,5.0104,0;-2.5,3.7604,0;
Duplicates	CHEMBL5185216_m2_p7;CHEMBL5187606_m2_p7;CHEMBL5221825_p7;CHEMBL5221980_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185216_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185216_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185216_m2_p7.sdf