CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187861_m1_s0_p0 (2529799)

Formula C₂₃H₂₃FN₂O₃

MW 394.45

InChIKey LVXXZCSVFOJWOG-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 5.118

PSA 84.58

MR 110.156

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.85651

PM7_Total_Energy_ev -4859.02753

PM7_Electronic_Energy_ev -38790.60115

PM7_Dipole_Debye 7.3975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev -0.668

PM7_COSMO_Area_square_ang 420.81

PM7_COSMO_Volue_cubic_ang 470.4

PM7_Electron_Affinity_ev 0.668

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 8.607

PM7_Global_Hardness_ev 4.3035

PM7_Global_Softness_ev 0.23236900197513652

PM7_Chemical_Potential_ev -4.9715

PM7_Electronigativity_ev 4.9715

PM7_Back_Donation_Energy_ev -1.075875

PM7_Electrophilicity_ev 2.8715943127686767

OPENEYE_Name ~{N}-[(1~{R})-2-amino-1-(4-hydroxyphenyl)ethyl]-3-(3-ethoxy-2-fluoro-phenyl)benzamide

SMILES c1cc(cc(c1)C(=O)NC(c2ccc(cc2)O)CN)c3cccc(c3F)OCC

Canonical_SMILES CCOc1cccc(c1F)c1cccc(c1)C(=O)N[C@H](c1ccc(cc1)O)CN

InChI 1/C23H23FN2O3/c1-2-29-21-8-4-7-19(22(21)24)16-5-3-6-17(13-16)23(28)26-20(14-25)15-9-11-18(27)12-10-15/h3-13,20,27H,2,14,25H2,1H3,(H,26,28)/f/h26H

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

AuxInfo 1/1/N:20,22,1,2,3,5,4,8,6,7,9,10,11,21,15,12,14,16,13,23,17,18,19,29,24,25,27,26,28/E:(9,10)(11,12)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;d6;s7;;s3d11;s4s12;d5s11;s6d7;s9d10;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;/rC:-.8675,.4975,0;2.5937,-1.5103,0;;1.7284,-1.0089,0;-.8675,1.5027,0;.0015,6.7579,0;-1.7335,6.7579,0;3.4634,-1.0166,0;.0015,7.7631,0;-1.7335,7.7631,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;-.866,6.2604,0;-.866,8.2708,0;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;-.866,9.2708,0;4.3375,.4822,0;2.6069,1.5001,0;-1.3001,.2469,0;2.5915,-2.0103,0;0,-.5,0;1.2946,-1.2577,0;-1.3012,1.7514,0;.4341,6.5073,0;-2.1662,6.5073,0;3.8949,-1.2691,0;.4352,8.0118,0;-2.1673,8.0118,0;1.3012,1.7514,0;5.8089,-.9616,0;6.3153,-.0993,0;6.4933,-.7837,0;-1.866,5.0104,0;-1.866,4.0104,0;5.453,.407,0;4.9466,-.4553,0;-.366,4.5104,0;-3.116,4.9434,0;-3.116,4.0774,0;-1.299,3.2604,0;-.433,9.5208,0;

Duplicates CHEMBL5187861_m1_s0_p0;CHEMBL5222048_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187861_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187861_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187861_m1_s0_p0.sdf

Formula	C₂₃H₂₃FN₂O₃
MW	394.45
InChIKey	LVXXZCSVFOJWOG-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	5.118
PSA	84.58
MR	110.156
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.85651
PM7_Total_Energy_ev	-4859.02753
PM7_Electronic_Energy_ev	-38790.60115
PM7_Dipole_Debye	7.3975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	-0.668
PM7_COSMO_Area_square_ang	420.81
PM7_COSMO_Volue_cubic_ang	470.4
PM7_Electron_Affinity_ev	0.668
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	8.607
PM7_Global_Hardness_ev	4.3035
PM7_Global_Softness_ev	0.23236900197513652
PM7_Chemical_Potential_ev	-4.9715
PM7_Electronigativity_ev	4.9715
PM7_Back_Donation_Energy_ev	-1.075875
PM7_Electrophilicity_ev	2.8715943127686767
OPENEYE_Name	~{N}-[(1~{R})-2-amino-1-(4-hydroxyphenyl)ethyl]-3-(3-ethoxy-2-fluoro-phenyl)benzamide
SMILES	c1cc(cc(c1)C(=O)NC(c2ccc(cc2)O)CN)c3cccc(c3F)OCC
Canonical_SMILES	CCOc1cccc(c1F)c1cccc(c1)C(=O)N[C@H](c1ccc(cc1)O)CN
InChI	1/C23H23FN2O3/c1-2-29-21-8-4-7-19(22(21)24)16-5-3-6-17(13-16)23(28)26-20(14-25)15-9-11-18(27)12-10-15/h3-13,20,27H,2,14,25H2,1H3,(H,26,28)/f/h26H
InChI_3D	1S/C23H23FN2O3/c1-2-29-21-8-4-7-19(22(21)24)16-5-3-6-17(13-16)23(28)26-20(14-25)15-9-11-18(27)12-10-15/h3-13,20,27H,2,14,25H2,1H3,(H,26,28)/t20-/m0/s1
AuxInfo	1/1/N:20,22,1,2,3,5,4,8,6,7,9,10,11,21,15,12,14,16,13,23,17,18,19,29,24,25,27,26,28/E:(9,10)(11,12)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;d6;s7;;s3d11;s4s12;d5s11;s6d7;s9d10;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;/rC:-.8675,.4975,0;2.5937,-1.5103,0;;1.7284,-1.0089,0;-.8675,1.5027,0;.0015,6.7579,0;-1.7335,6.7579,0;3.4634,-1.0166,0;.0015,7.7631,0;-1.7335,7.7631,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;-.866,6.2604,0;-.866,8.2708,0;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;-.866,9.2708,0;4.3375,.4822,0;2.6069,1.5001,0;-1.3001,.2469,0;2.5915,-2.0103,0;0,-.5,0;1.2946,-1.2577,0;-1.3012,1.7514,0;.4341,6.5073,0;-2.1662,6.5073,0;3.8949,-1.2691,0;.4352,8.0118,0;-2.1673,8.0118,0;1.3012,1.7514,0;5.8089,-.9616,0;6.3153,-.0993,0;6.4933,-.7837,0;-1.866,5.0104,0;-1.866,4.0104,0;5.453,.407,0;4.9466,-.4553,0;-.366,4.5104,0;-3.116,4.9434,0;-3.116,4.0774,0;-1.299,3.2604,0;-.433,9.5208,0;
Duplicates	CHEMBL5187861_m1_s0_p0;CHEMBL5222048_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187861_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187861_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187861_m1_s0_p0.sdf