CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185216_m2_p0 (2526980)

Formula C₂₃H₂₄N₂O₂

MW 360.45

InChIKey GGKRTUCELDGZSB-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 5.2733

PSA 64.35

MR 108.175

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.6269

PM7_Total_Energy_ev -4111.41012

PM7_Electronic_Energy_ev -33477.94422

PM7_Dipole_Debye 4.35096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -0.379

PM7_COSMO_Area_square_ang 411.47

PM7_COSMO_Volue_cubic_ang 455.58

PM7_Electron_Affinity_ev 0.379

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 8.618

PM7_Global_Hardness_ev 4.309

PM7_Global_Softness_ev 0.23207240659085634

PM7_Chemical_Potential_ev -4.688

PM7_Electronigativity_ev 4.688

PM7_Back_Donation_Energy_ev -1.07725

PM7_Electrophilicity_ev 2.5501675562775588

OPENEYE_Name ~{N}-[(1~{R})-2-amino-1-phenyl-ethyl]-3-(3-ethoxyphenyl)benzamide

SMILES c1ccc(cc1)C(CN)NC(=O)c2cccc(c2)c3cccc(c3)OCC

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

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)/f/h25H

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)/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:51cCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;.0015,7.7733,0;-4.3338,8.2746,0;-.866,8.2708,0;-3.4663,7.7771,0;.0015,6.7681,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3338,9.2798,0;-1.7335,6.7681,0;-2.5988,9.2798,0;-1.7335,7.7733,0;-2.5988,8.2746,0;-.866,6.2604,0;0,2.0104,0;-3.4663,9.7875,0;-.866,5.2604,0;-5.1984,11.7875,0;1,3.7604,0;-4.3324,11.2875,0;0,3.7604,0;2,3.7604,0;0,4.7604,0;-1.7321,4.7604,0;-3.4663,10.7875,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,8.0239,0;-4.7665,8.0239,0;-.866,8.7708,0;-3.4663,7.2771,0;.4352,6.5194,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7676,9.5285,0;-2.1673,6.5194,0;-2.1651,9.5285,0;-5.4484,11.3544,0;-4.9484,12.2205,0;-5.6314,12.0375,0;1,3.2604,0;1,4.2604,0;-4.0824,11.7205,0;-4.5824,10.8544,0;-.5,3.7604,0;2.25,3.3274,0;2.25,4.1934,0;.433,5.0104,0;

Duplicates CHEMBL5185216_m2_p0;CHEMBL5187606_m2_p0;CHEMBL5221825_p0;CHEMBL5221980_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185216_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185216_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185216_m2_p0.sdf

Formula	C₂₃H₂₄N₂O₂
MW	360.45
InChIKey	GGKRTUCELDGZSB-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	5.2733
PSA	64.35
MR	108.175
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.6269
PM7_Total_Energy_ev	-4111.41012
PM7_Electronic_Energy_ev	-33477.94422
PM7_Dipole_Debye	4.35096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-0.379
PM7_COSMO_Area_square_ang	411.47
PM7_COSMO_Volue_cubic_ang	455.58
PM7_Electron_Affinity_ev	0.379
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	8.618
PM7_Global_Hardness_ev	4.309
PM7_Global_Softness_ev	0.23207240659085634
PM7_Chemical_Potential_ev	-4.688
PM7_Electronigativity_ev	4.688
PM7_Back_Donation_Energy_ev	-1.07725
PM7_Electrophilicity_ev	2.5501675562775588
OPENEYE_Name	~{N}-[(1~{R})-2-amino-1-phenyl-ethyl]-3-(3-ethoxyphenyl)benzamide
SMILES	c1ccc(cc1)C(CN)NC(=O)c2cccc(c2)c3cccc(c3)OCC
Canonical_SMILES	CCOc1cccc(c1)c1cccc(c1)C(=O)N[C@H](c1ccccc1)CN
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)/f/h25H
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)/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:51cCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;.0015,7.7733,0;-4.3338,8.2746,0;-.866,8.2708,0;-3.4663,7.7771,0;.0015,6.7681,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3338,9.2798,0;-1.7335,6.7681,0;-2.5988,9.2798,0;-1.7335,7.7733,0;-2.5988,8.2746,0;-.866,6.2604,0;0,2.0104,0;-3.4663,9.7875,0;-.866,5.2604,0;-5.1984,11.7875,0;1,3.7604,0;-4.3324,11.2875,0;0,3.7604,0;2,3.7604,0;0,4.7604,0;-1.7321,4.7604,0;-3.4663,10.7875,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,8.0239,0;-4.7665,8.0239,0;-.866,8.7708,0;-3.4663,7.2771,0;.4352,6.5194,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7676,9.5285,0;-2.1673,6.5194,0;-2.1651,9.5285,0;-5.4484,11.3544,0;-4.9484,12.2205,0;-5.6314,12.0375,0;1,3.2604,0;1,4.2604,0;-4.0824,11.7205,0;-4.5824,10.8544,0;-.5,3.7604,0;2.25,3.3274,0;2.25,4.1934,0;.433,5.0104,0;
Duplicates	CHEMBL5185216_m2_p0;CHEMBL5187606_m2_p0;CHEMBL5221825_p0;CHEMBL5221980_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185216_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185216_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185216_m2_p0.sdf