CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198640_m2_p7 (2541571)

Formula C₂₃H₂₃N₂O₂

MW 359.45

InChIKey OLHUVHVBXCRMKU-SVBPPXDNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 3.6601

PSA 73.81

MR 108.328

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.4979

PM7_Total_Energy_ev -4092.06619

PM7_Electronic_Energy_ev -33030.48457

PM7_Dipole_Debye 18.52074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.808

PM7_LUMO_Energy_ev -3.473

PM7_COSMO_Area_square_ang 401.74

PM7_COSMO_Volue_cubic_ang 445.08

PM7_Electron_Affinity_ev 3.473

PM7_Ionization_Energy_ev 11.808

PM7_Energy_Gap_ev 8.335

PM7_Global_Hardness_ev 4.1675

PM7_Global_Softness_ev 0.23995200959808038

PM7_Chemical_Potential_ev -7.6405

PM7_Electronigativity_ev 7.6405

PM7_Back_Donation_Energy_ev -1.041875

PM7_Electrophilicity_ev 7.003868056388722

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

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

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

InChI 1/C23H22N2O2/c1-16(26)18-9-5-10-19(13-18)20-11-6-12-21(14-20)23(27)25-22(15-24)17-7-3-2-4-8-17/h2-14,22H,15,24H2,1H3,(H,25,27)/p+1/fC23H23N2O2/h24-25H/q+1

InChI_3D 1S/C23H22N2O2/c1-16(26)18-9-5-10-19(13-18)20-11-6-12-21(14-20)23(27)25-22(15-24)17-7-3-2-4-8-17/h2-14,22H,15,24H2,1H3,(H,25,27)/p+1/t22-/m0/s1

AuxInfo 1/1/N:21,1,2,3,4,5,10,11,8,6,7,9,12,13,22,19,18,16,14,15,17,23,20,24,25,26,27/E:(3,4)(7,8)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s4;s5;s2;d3;;;s6d12;s7d13s14;d8s12;d9s13;d10s11;s16;s17;s19;;s18s22;s22;s20s23;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s23;s24;s24;s25;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3338,8.2746,0;-.0015,7.7733,0;3.4663,7.7771,0;.866,8.2708,0;4.3338,9.2798,0;-.0015,6.7681,0;-.8675,1.5027,0;.8675,1.5027,0;2.5988,9.2798,0;1.7335,6.7681,0;2.5988,8.2746,0;1.7335,7.7733,0;3.4663,9.7875,0;.866,6.2604,0;0,2.0104,0;3.4663,10.7875,0;.866,5.2604,0;4.3323,11.2875,0;-1,3.7604,0;0,3.7604,0;-2,3.7604,0;0,4.7604,0;2.6003,11.2875,0;1.7321,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.7665,8.0239,0;-.4341,8.0239,0;3.4663,7.2771,0;.866,8.7708,0;4.7676,9.5285,0;-.4352,6.5194,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1651,9.5285,0;2.1673,6.5194,0;4.0823,11.7205,0;4.5823,10.8544,0;4.7654,11.5375,0;-1,3.2604,0;-1,4.2604,0;.5,3.7604,0;-2,3.2604,0;-2,4.2604,0;-.433,5.0104,0;-2.5,3.7604,0;

Duplicates CHEMBL5198640_m2_p7;CHEMBL5222227_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198640_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198640_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198640_m2_p7.sdf

Formula	C₂₃H₂₃N₂O₂
MW	359.45
InChIKey	OLHUVHVBXCRMKU-SVBPPXDNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	3.6601
PSA	73.81
MR	108.328
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.4979
PM7_Total_Energy_ev	-4092.06619
PM7_Electronic_Energy_ev	-33030.48457
PM7_Dipole_Debye	18.52074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.808
PM7_LUMO_Energy_ev	-3.473
PM7_COSMO_Area_square_ang	401.74
PM7_COSMO_Volue_cubic_ang	445.08
PM7_Electron_Affinity_ev	3.473
PM7_Ionization_Energy_ev	11.808
PM7_Energy_Gap_ev	8.335
PM7_Global_Hardness_ev	4.1675
PM7_Global_Softness_ev	0.23995200959808038
PM7_Chemical_Potential_ev	-7.6405
PM7_Electronigativity_ev	7.6405
PM7_Back_Donation_Energy_ev	-1.041875
PM7_Electrophilicity_ev	7.003868056388722
OPENEYE_Name	[(2~{R})-2-[[3-(3-acetylphenyl)benzoyl]amino]-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)C(C[NH3+])NC(=O)c2cccc(c2)c3cccc(c3)C(=O)C
Canonical_SMILES	[NH3+]C[C@@H](c1ccccc1)NC(=O)c1cccc(c1)c1cccc(c1)C(=O)C
InChI	1/C23H22N2O2/c1-16(26)18-9-5-10-19(13-18)20-11-6-12-21(14-20)23(27)25-22(15-24)17-7-3-2-4-8-17/h2-14,22H,15,24H2,1H3,(H,25,27)/p+1/fC23H23N2O2/h24-25H/q+1
InChI_3D	1S/C23H22N2O2/c1-16(26)18-9-5-10-19(13-18)20-11-6-12-21(14-20)23(27)25-22(15-24)17-7-3-2-4-8-17/h2-14,22H,15,24H2,1H3,(H,25,27)/p+1/t22-/m0/s1
AuxInfo	1/1/N:21,1,2,3,4,5,10,11,8,6,7,9,12,13,22,19,18,16,14,15,17,23,20,24,25,26,27/E:(3,4)(7,8)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s4;s5;s2;d3;;;s6d12;s7d13s14;d8s12;d9s13;d10s11;s16;s17;s19;;s18s22;s22;s20s23;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s23;s24;s24;s25;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3338,8.2746,0;-.0015,7.7733,0;3.4663,7.7771,0;.866,8.2708,0;4.3338,9.2798,0;-.0015,6.7681,0;-.8675,1.5027,0;.8675,1.5027,0;2.5988,9.2798,0;1.7335,6.7681,0;2.5988,8.2746,0;1.7335,7.7733,0;3.4663,9.7875,0;.866,6.2604,0;0,2.0104,0;3.4663,10.7875,0;.866,5.2604,0;4.3323,11.2875,0;-1,3.7604,0;0,3.7604,0;-2,3.7604,0;0,4.7604,0;2.6003,11.2875,0;1.7321,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.7665,8.0239,0;-.4341,8.0239,0;3.4663,7.2771,0;.866,8.7708,0;4.7676,9.5285,0;-.4352,6.5194,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1651,9.5285,0;2.1673,6.5194,0;4.0823,11.7205,0;4.5823,10.8544,0;4.7654,11.5375,0;-1,3.2604,0;-1,4.2604,0;.5,3.7604,0;-2,3.2604,0;-2,4.2604,0;-.433,5.0104,0;-2.5,3.7604,0;
Duplicates	CHEMBL5198640_m2_p7;CHEMBL5222227_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198640_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198640_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198640_m2_p7.sdf