CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186332_m1_s0_p7 (2528178)

Formula C₂₃H₂₄FN₂O₃

MW 395.45

InChIKey LGBOYNSKPUURPI-LBMAFJEANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 3.7009

PSA 86.2

MR 111.413

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.38524

PM7_Total_Energy_ev -4866.04272

PM7_Electronic_Energy_ev -39330.41096

PM7_Dipole_Debye 18.41017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.908

PM7_LUMO_Energy_ev -3.684

PM7_COSMO_Area_square_ang 422.38

PM7_COSMO_Volue_cubic_ang 471.03

PM7_Electron_Affinity_ev 3.684

PM7_Ionization_Energy_ev 10.908

PM7_Energy_Gap_ev 7.224

PM7_Global_Hardness_ev 3.612

PM7_Global_Softness_ev 0.2768549280177187

PM7_Chemical_Potential_ev -7.296

PM7_Electronigativity_ev 7.296

PM7_Back_Donation_Energy_ev -0.903

PM7_Electrophilicity_ev 7.368717607973422

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

SMILES c1cc(cc(c1)C(=O)NC(c2cccc(c2)O)C[NH3+])c3cccc(c3F)OCC

Canonical_SMILES CCOc1cccc(c1F)c1cccc(c1)C(=O)N[C@H](c1cccc(c1)O)C[NH3+]

InChI 1/C23H23FN2O3/c1-2-29-21-11-5-10-19(22(21)24)15-6-3-8-17(12-15)23(28)26-20(14-25)16-7-4-9-18(27)13-16/h3-13,20,27H,2,14,25H2,1H3,(H,26,28)/p+1/fC23H24FN2O3/h25-26H/q+1

InChI_3D 1S/C23H23FN2O3/c1-2-29-21-11-5-10-19(22(21)24)15-6-3-8-17(12-15)23(28)26-20(14-25)16-7-4-9-18(27)13-16/h3-13,20,27H,2,14,25H2,1H3,(H,26,28)/p+1/t20-/m0/s1

AuxInfo 1/1/N:20,22,1,3,2,4,7,6,9,5,8,10,11,21,12,15,14,16,13,23,17,18,19,29,24,25,27,26,28/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;d3;s2;s3;;;s4d10;s5s12;d6s10;s7d11;d9s11;d8;d13s17;s14;;;s20;s15s21;s21;s19s23;d19;s16;s17s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s27;s24;/rC:-.8675,.4975,0;2.5937,-1.5103,0;.0037,7.7617,0;;1.7284,-1.0089,0;-.8675,1.5027,0;-.0007,6.7617,0;3.4634,-1.0166,0;-.8661,8.2656,0;.8675,1.5027,0;-1.7358,6.7643,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;-.866,6.2604,0;-1.7403,7.7694,0;3.4678,-.0114,0;2.6025,.5001,0;0,3.0104,0;6.0621,-.5305,0;-1.866,4.5104,0;5.1998,-.0241,0;-.866,4.5104,0;-2.866,4.5104,0;-.866,3.5104,0;.866,3.5104,0;-2.6056,8.2707,0;4.3375,.4822,0;2.6069,1.5001,0;-1.3001,.2469,0;2.5915,-2.0103,0;.4374,8.0104,0;0,-.5,0;1.2946,-1.2577,0;-1.3012,1.7514,0;.4319,6.511,0;3.8949,-1.2691,0;-.8639,8.7656,0;1.3012,1.7514,0;-2.1685,6.5136,0;5.8089,-.9616,0;6.3153,-.0993,0;6.4933,-.7837,0;-1.866,4.0104,0;-1.866,5.0104,0;5.453,.407,0;4.9466,-.4553,0;-.366,4.5104,0;-2.866,4.0104,0;-2.866,5.0104,0;-1.299,3.2604,0;-2.6049,8.7707,0;-3.366,4.5104,0;

Duplicates CHEMBL5186332_m1_s0_p7;CHEMBL5221959_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186332_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186332_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186332_m1_s0_p7.sdf

Formula	C₂₃H₂₄FN₂O₃
MW	395.45
InChIKey	LGBOYNSKPUURPI-LBMAFJEANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	3.7009
PSA	86.2
MR	111.413
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.38524
PM7_Total_Energy_ev	-4866.04272
PM7_Electronic_Energy_ev	-39330.41096
PM7_Dipole_Debye	18.41017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.908
PM7_LUMO_Energy_ev	-3.684
PM7_COSMO_Area_square_ang	422.38
PM7_COSMO_Volue_cubic_ang	471.03
PM7_Electron_Affinity_ev	3.684
PM7_Ionization_Energy_ev	10.908
PM7_Energy_Gap_ev	7.224
PM7_Global_Hardness_ev	3.612
PM7_Global_Softness_ev	0.2768549280177187
PM7_Chemical_Potential_ev	-7.296
PM7_Electronigativity_ev	7.296
PM7_Back_Donation_Energy_ev	-0.903
PM7_Electrophilicity_ev	7.368717607973422
OPENEYE_Name	[(2~{R})-2-[[3-(3-ethoxy-2-fluoro-phenyl)benzoyl]amino]-2-(3-hydroxyphenyl)ethyl]ammonium
SMILES	c1cc(cc(c1)C(=O)NC(c2cccc(c2)O)C[NH3+])c3cccc(c3F)OCC
Canonical_SMILES	CCOc1cccc(c1F)c1cccc(c1)C(=O)N[C@H](c1cccc(c1)O)C[NH3+]
InChI	1/C23H23FN2O3/c1-2-29-21-11-5-10-19(22(21)24)15-6-3-8-17(12-15)23(28)26-20(14-25)16-7-4-9-18(27)13-16/h3-13,20,27H,2,14,25H2,1H3,(H,26,28)/p+1/fC23H24FN2O3/h25-26H/q+1
InChI_3D	1S/C23H23FN2O3/c1-2-29-21-11-5-10-19(22(21)24)15-6-3-8-17(12-15)23(28)26-20(14-25)16-7-4-9-18(27)13-16/h3-13,20,27H,2,14,25H2,1H3,(H,26,28)/p+1/t20-/m0/s1
AuxInfo	1/1/N:20,22,1,3,2,4,7,6,9,5,8,10,11,21,12,15,14,16,13,23,17,18,19,29,24,25,27,26,28/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;d3;s2;s3;;;s4d10;s5s12;d6s10;s7d11;d9s11;d8;d13s17;s14;;;s20;s15s21;s21;s19s23;d19;s16;s17s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s27;s24;/rC:-.8675,.4975,0;2.5937,-1.5103,0;.0037,7.7617,0;;1.7284,-1.0089,0;-.8675,1.5027,0;-.0007,6.7617,0;3.4634,-1.0166,0;-.8661,8.2656,0;.8675,1.5027,0;-1.7358,6.7643,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;-.866,6.2604,0;-1.7403,7.7694,0;3.4678,-.0114,0;2.6025,.5001,0;0,3.0104,0;6.0621,-.5305,0;-1.866,4.5104,0;5.1998,-.0241,0;-.866,4.5104,0;-2.866,4.5104,0;-.866,3.5104,0;.866,3.5104,0;-2.6056,8.2707,0;4.3375,.4822,0;2.6069,1.5001,0;-1.3001,.2469,0;2.5915,-2.0103,0;.4374,8.0104,0;0,-.5,0;1.2946,-1.2577,0;-1.3012,1.7514,0;.4319,6.511,0;3.8949,-1.2691,0;-.8639,8.7656,0;1.3012,1.7514,0;-2.1685,6.5136,0;5.8089,-.9616,0;6.3153,-.0993,0;6.4933,-.7837,0;-1.866,4.0104,0;-1.866,5.0104,0;5.453,.407,0;4.9466,-.4553,0;-.366,4.5104,0;-2.866,4.0104,0;-2.866,5.0104,0;-1.299,3.2604,0;-2.6049,8.7707,0;-3.366,4.5104,0;
Duplicates	CHEMBL5186332_m1_s0_p7;CHEMBL5221959_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186332_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186332_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186332_m1_s0_p7.sdf