CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199978 (2542973)

Formula C₂₁H₁₉FN₂O₃

MW 366.39

InChIKey HSYRKMNHUANBOW-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 4.7328

PSA 51.66

MR 100.997

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.5119

PM7_Total_Energy_ev -4558.25516

PM7_Electronic_Energy_ev -36983.40459

PM7_Dipole_Debye 3.05099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev -0.555

PM7_COSMO_Area_square_ang 350.09

PM7_COSMO_Volue_cubic_ang 437.32

PM7_Electron_Affinity_ev 0.555

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 2.735162906610703

OPENEYE_Name ~{N}-[[2-(fluoromethoxy)phenyl]methyl]-~{N}-(4-phenoxy-3-pyridyl)acetamide

SMILES c1ccc(cc1)Oc2ccncc2N(C(=O)C)Cc3ccccc3OCF

Canonical_SMILES FCOc1ccccc1CN(c1cnccc1Oc1ccccc1)C(=O)C

InChI 1/C21H19FN2O3/c1-16(25)24(14-17-7-5-6-10-20(17)26-15-22)19-13-23-12-11-21(19)27-18-8-3-2-4-9-18/h2-13H,14-15H2,1H3

InChI_3D 1S/C21H19FN2O3/c1-16(25)24(14-17-7-5-6-10-20(17)26-15-22)19-13-23-12-11-21(19)27-18-8-3-2-4-9-18/h2-13H,14-15H2,1H3

AuxInfo 1/0/N:19,1,3,4,2,5,6,7,8,9,10,11,12,20,21,18,13,15,14,16,17,27,22,23,24,26,25/E:(3,4)(8,9)/rA:46nCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d10;;d6;s12;d7s8;d9s13;s10d14;;s18;s13;;s11d12;s14s18s20;d18;s15s17;s16s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;/rC:-3.2566,-2.8802,0;5.8504,.6101,0;-3.2595,-1.8802,0;-2.392,-3.3827,0;5.8577,1.6101,0;4.9836,.1114,0;-2.389,-1.3776,0;-1.5215,-2.8801,0;4.9894,2.1165,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1153,.6178,0;.8675,.4975,0;-1.5155,-1.875,0;4.1138,1.6229,0;;2.3803,-1.3797,0;3.2456,-1.881,0;3.2485,.119,0;3.2544,3.1267,0;0,2.0104,0;2.3818,-.3797,0;1.5136,-1.8784,0;0,-1,0;3.25,2.1267,0;3.2588,4.1267,0;-3.6896,-3.1302,0;6.2823,.3582,0;-3.6929,-1.6308,0;-2.3927,-3.8827,0;6.2922,1.8575,0;4.9821,-.3886,0;-2.3905,-.8776,0;-1.0892,-3.1314,0;4.9931,2.6165,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4963,-1.4483,0;2.995,-2.3136,0;3.6783,-2.1316,0;3.4979,-.3143,0;2.9992,.5524,0;3.7543,3.1245,0;2.7544,3.1289,0;

Duplicates CHEMBL5199978;CHEMBL5222622

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199978.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199978.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199978.sdf

Formula	C₂₁H₁₉FN₂O₃
MW	366.39
InChIKey	HSYRKMNHUANBOW-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	4.7328
PSA	51.66
MR	100.997
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.5119
PM7_Total_Energy_ev	-4558.25516
PM7_Electronic_Energy_ev	-36983.40459
PM7_Dipole_Debye	3.05099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	-0.555
PM7_COSMO_Area_square_ang	350.09
PM7_COSMO_Volue_cubic_ang	437.32
PM7_Electron_Affinity_ev	0.555
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	2.735162906610703
OPENEYE_Name	~{N}-[[2-(fluoromethoxy)phenyl]methyl]-~{N}-(4-phenoxy-3-pyridyl)acetamide
SMILES	c1ccc(cc1)Oc2ccncc2N(C(=O)C)Cc3ccccc3OCF
Canonical_SMILES	FCOc1ccccc1CN(c1cnccc1Oc1ccccc1)C(=O)C
InChI	1/C21H19FN2O3/c1-16(25)24(14-17-7-5-6-10-20(17)26-15-22)19-13-23-12-11-21(19)27-18-8-3-2-4-9-18/h2-13H,14-15H2,1H3
InChI_3D	1S/C21H19FN2O3/c1-16(25)24(14-17-7-5-6-10-20(17)26-15-22)19-13-23-12-11-21(19)27-18-8-3-2-4-9-18/h2-13H,14-15H2,1H3
AuxInfo	1/0/N:19,1,3,4,2,5,6,7,8,9,10,11,12,20,21,18,13,15,14,16,17,27,22,23,24,26,25/E:(3,4)(8,9)/rA:46nCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d10;;d6;s12;d7s8;d9s13;s10d14;;s18;s13;;s11d12;s14s18s20;d18;s15s17;s16s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;/rC:-3.2566,-2.8802,0;5.8504,.6101,0;-3.2595,-1.8802,0;-2.392,-3.3827,0;5.8577,1.6101,0;4.9836,.1114,0;-2.389,-1.3776,0;-1.5215,-2.8801,0;4.9894,2.1165,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1153,.6178,0;.8675,.4975,0;-1.5155,-1.875,0;4.1138,1.6229,0;;2.3803,-1.3797,0;3.2456,-1.881,0;3.2485,.119,0;3.2544,3.1267,0;0,2.0104,0;2.3818,-.3797,0;1.5136,-1.8784,0;0,-1,0;3.25,2.1267,0;3.2588,4.1267,0;-3.6896,-3.1302,0;6.2823,.3582,0;-3.6929,-1.6308,0;-2.3927,-3.8827,0;6.2922,1.8575,0;4.9821,-.3886,0;-2.3905,-.8776,0;-1.0892,-3.1314,0;4.9931,2.6165,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4963,-1.4483,0;2.995,-2.3136,0;3.6783,-2.1316,0;3.4979,-.3143,0;2.9992,.5524,0;3.7543,3.1245,0;2.7544,3.1289,0;
Duplicates	CHEMBL5199978;CHEMBL5222622
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199978.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199978.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199978.sdf