CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194561_m2_p7 (2537177)

Formula C₂₁H₂₀ClN₂O

MW 351.85

InChIKey GXSVVRULXWNPLS-WFDYYJBXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 4.1109

PSA 56.74

MR 103.143

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.63787

PM7_Total_Energy_ev -3777.5654

PM7_Electronic_Energy_ev -29702.69961

PM7_Dipole_Debye 13.65739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.732

PM7_LUMO_Energy_ev -3.39

PM7_COSMO_Area_square_ang 374.06

PM7_COSMO_Volue_cubic_ang 420.62

PM7_Electron_Affinity_ev 3.39

PM7_Ionization_Energy_ev 11.732

PM7_Energy_Gap_ev 8.342

PM7_Global_Hardness_ev 4.171

PM7_Global_Softness_ev 0.2397506593143131

PM7_Chemical_Potential_ev -7.561

PM7_Electronigativity_ev 7.561

PM7_Back_Donation_Energy_ev -1.04275

PM7_Electrophilicity_ev 6.853119275953009

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

SMILES c1ccc(cc1)C(C[NH3+])NC(=O)c2cccc(c2)c3ccccc3Cl

Canonical_SMILES [NH3+]C[C@@H](c1ccccc1)NC(=O)c1cccc(c1)c1ccccc1Cl

InChI 1/C21H19ClN2O/c22-19-12-5-4-11-18(19)16-9-6-10-17(13-16)21(25)24-20(14-23)15-7-2-1-3-8-15/h1-13,20H,14,23H2,(H,24,25)/p+1/fC21H20ClN2O/h23-24H/q+1

InChI_3D 1S/C21H19ClN2O/c22-19-12-5-4-11-18(19)16-9-6-10-17(13-16)21(25)24-20(14-23)15-7-2-1-3-8-15/h1-13,20H,14,23H2,(H,24,25)/p+1/t20-/m0/s1

AuxInfo 1/1/N:1,3,4,2,5,6,10,11,8,9,7,12,13,20,17,14,16,15,18,21,19,25,22,23,24/E:(2,3)(7,8)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCCN+NOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;d6;s6;s3;d4;s5;;s8d13;d7s14;d9s13;d10s11;d12s15;s16;;s17s20;s20;s19s21;d19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s22;s22;s23;s22;/rC:;4.3339,8.2719,0;-.8675,.4975,0;.8675,.4975,0;4.3384,9.2719,0;-.0015,7.7733,0;3.4686,7.7707,0;.866,8.2708,0;-.0015,6.7681,0;-.8675,1.5027,0;.8675,1.5027,0;3.4686,9.7758,0;1.7335,6.7681,0;1.7335,7.7733,0;2.5988,8.2746,0;.866,6.2604,0;0,2.0104,0;2.5944,9.2797,0;.866,5.2604,0;-1,3.7604,0;0,3.7604,0;-2,3.7604,0;0,4.7604,0;1.7321,4.7604,0;1.7291,9.781,0;0,-.5,0;4.7666,8.0212,0;-1.3001,.2469,0;1.3001,.2469,0;4.7721,9.5206,0;-.4341,8.0239,0;3.4686,7.2707,0;.866,8.7708,0;-.4352,6.5194,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4708,10.2758,0;2.1673,6.5194,0;-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 CHEMBL5194561_m2_p7;CHEMBL5222285_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194561_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194561_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194561_m2_p7.sdf

Formula	C₂₁H₂₀ClN₂O
MW	351.85
InChIKey	GXSVVRULXWNPLS-WFDYYJBXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	4.1109
PSA	56.74
MR	103.143
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.63787
PM7_Total_Energy_ev	-3777.5654
PM7_Electronic_Energy_ev	-29702.69961
PM7_Dipole_Debye	13.65739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.732
PM7_LUMO_Energy_ev	-3.39
PM7_COSMO_Area_square_ang	374.06
PM7_COSMO_Volue_cubic_ang	420.62
PM7_Electron_Affinity_ev	3.39
PM7_Ionization_Energy_ev	11.732
PM7_Energy_Gap_ev	8.342
PM7_Global_Hardness_ev	4.171
PM7_Global_Softness_ev	0.2397506593143131
PM7_Chemical_Potential_ev	-7.561
PM7_Electronigativity_ev	7.561
PM7_Back_Donation_Energy_ev	-1.04275
PM7_Electrophilicity_ev	6.853119275953009
OPENEYE_Name	[(2~{R})-2-[[3-(2-chlorophenyl)benzoyl]amino]-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)C(C[NH3+])NC(=O)c2cccc(c2)c3ccccc3Cl
Canonical_SMILES	[NH3+]C[C@@H](c1ccccc1)NC(=O)c1cccc(c1)c1ccccc1Cl
InChI	1/C21H19ClN2O/c22-19-12-5-4-11-18(19)16-9-6-10-17(13-16)21(25)24-20(14-23)15-7-2-1-3-8-15/h1-13,20H,14,23H2,(H,24,25)/p+1/fC21H20ClN2O/h23-24H/q+1
InChI_3D	1S/C21H19ClN2O/c22-19-12-5-4-11-18(19)16-9-6-10-17(13-16)21(25)24-20(14-23)15-7-2-1-3-8-15/h1-13,20H,14,23H2,(H,24,25)/p+1/t20-/m0/s1
AuxInfo	1/1/N:1,3,4,2,5,6,10,11,8,9,7,12,13,20,17,14,16,15,18,21,19,25,22,23,24/E:(2,3)(7,8)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCCN+NOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;d6;s6;s3;d4;s5;;s8d13;d7s14;d9s13;d10s11;d12s15;s16;;s17s20;s20;s19s21;d19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s22;s22;s23;s22;/rC:;4.3339,8.2719,0;-.8675,.4975,0;.8675,.4975,0;4.3384,9.2719,0;-.0015,7.7733,0;3.4686,7.7707,0;.866,8.2708,0;-.0015,6.7681,0;-.8675,1.5027,0;.8675,1.5027,0;3.4686,9.7758,0;1.7335,6.7681,0;1.7335,7.7733,0;2.5988,8.2746,0;.866,6.2604,0;0,2.0104,0;2.5944,9.2797,0;.866,5.2604,0;-1,3.7604,0;0,3.7604,0;-2,3.7604,0;0,4.7604,0;1.7321,4.7604,0;1.7291,9.781,0;0,-.5,0;4.7666,8.0212,0;-1.3001,.2469,0;1.3001,.2469,0;4.7721,9.5206,0;-.4341,8.0239,0;3.4686,7.2707,0;.866,8.7708,0;-.4352,6.5194,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4708,10.2758,0;2.1673,6.5194,0;-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	CHEMBL5194561_m2_p7;CHEMBL5222285_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194561_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194561_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194561_m2_p7.sdf