CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104089_s0_p7 (4226)

Formula C₁₉H₂₂ClFNO₃

MW 366.84

InChIKey HNZMMMMXRKTIMB-WCSXBHGNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 3.9196

PSA 32.13

MR 99.6607

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.77878

PM7_Total_Energy_ev -4427.4872

PM7_Electronic_Energy_ev -34311.52356

PM7_Dipole_Debye 12.81352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.459

PM7_LUMO_Energy_ev -4.176

PM7_COSMO_Area_square_ang 360.91

PM7_COSMO_Volue_cubic_ang 436.93

PM7_Electron_Affinity_ev 4.176

PM7_Ionization_Energy_ev 11.459

PM7_Energy_Gap_ev 7.283

PM7_Global_Hardness_ev 3.6415

PM7_Global_Softness_ev 0.27461211039406835

PM7_Chemical_Potential_ev -7.8175

PM7_Electronigativity_ev 7.8175

PM7_Back_Donation_Energy_ev -0.910375

PM7_Electrophilicity_ev 8.391227001235755

OPENEYE_Name (2~{R},4~{S})-4-[(4-chlorophenyl)methyl]-2-[(5-fluoro-2-methoxy-phenoxy)methyl]morpholin-4-ium

SMILES c1cc(ccc1C[NH+]2CCOC(C2)COc3cc(ccc3OC)F)Cl

Canonical_SMILES COc1ccc(cc1OC[C@@H]1OCC[N@@H+](C1)Cc1ccc(cc1)Cl)F

InChI 1/C19H21ClFNO3/c1-23-18-7-6-16(21)10-19(18)25-13-17-12-22(8-9-24-17)11-14-2-4-15(20)5-3-14/h2-7,10,17H,8-9,11-13H2,1H3/p+1/fC19H22ClFNO3/h22H/q+1

InChI_3D 1S/C19H21ClFNO3/c1-23-18-7-6-16(21)10-19(18)25-13-17-12-22(8-9-24-17)11-14-2-4-15(20)5-3-14/h2-7,10,17H,8-9,11-13H2,1H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:17,1,2,5,6,4,3,13,15,7,18,14,19,8,12,11,16,9,10,25,24,20,22,21,23/E:(2,3)(4,5)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOFClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3;s7d9;s4d7;s5d6;;;s13;s14;;s8;s16;s13s14s18;s15s16;s9s17;s10s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:3.6176,-2.4303,0;2.2875,-3.5442,0;1.4946,5.3607,0;.5037,5.1915,0;4.263,-3.2009,0;2.9328,-4.3149,0;.7958,3.4812,0;2.6331,-2.6058,0;2.131,4.5893,0;1.7867,3.6504,0;.1493,4.2509,0;3.9239,-4.1471,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.7554,3.9882,0;1.9911,-1.8392,0;2.0807,1.9435,0;.8675,-.4975,0;.8675,1.5129,0;3.1168,4.7577,0;2.4264,2.8819,0;-.8364,4.0825,0;4.5659,-4.9138,0;3.7884,-1.9603,0;1.7949,-3.6299,0;1.6688,5.8294,0;.1855,5.5772,0;4.7552,-3.1131,0;2.76,-4.784,0;.6237,3.0118,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;3.3707,3.6688,0;4.1402,4.3075,0;4.0747,3.6034,0;1.6077,-2.1602,0;2.3744,-1.5181,0;1.6115,2.1164,0;2.5499,1.7707,0;.5465,-.8808,0;

Duplicates CHEMBL104089_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104089_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104089_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104089_s0_p7.sdf

Formula	C₁₉H₂₂ClFNO₃
MW	366.84
InChIKey	HNZMMMMXRKTIMB-WCSXBHGNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	3.9196
PSA	32.13
MR	99.6607
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.77878
PM7_Total_Energy_ev	-4427.4872
PM7_Electronic_Energy_ev	-34311.52356
PM7_Dipole_Debye	12.81352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.459
PM7_LUMO_Energy_ev	-4.176
PM7_COSMO_Area_square_ang	360.91
PM7_COSMO_Volue_cubic_ang	436.93
PM7_Electron_Affinity_ev	4.176
PM7_Ionization_Energy_ev	11.459
PM7_Energy_Gap_ev	7.283
PM7_Global_Hardness_ev	3.6415
PM7_Global_Softness_ev	0.27461211039406835
PM7_Chemical_Potential_ev	-7.8175
PM7_Electronigativity_ev	7.8175
PM7_Back_Donation_Energy_ev	-0.910375
PM7_Electrophilicity_ev	8.391227001235755
OPENEYE_Name	(2~{R},4~{S})-4-[(4-chlorophenyl)methyl]-2-[(5-fluoro-2-methoxy-phenoxy)methyl]morpholin-4-ium
SMILES	c1cc(ccc1C[NH+]2CCOC(C2)COc3cc(ccc3OC)F)Cl
Canonical_SMILES	COc1ccc(cc1OC[C@@H]1OCC[N@@H+](C1)Cc1ccc(cc1)Cl)F
InChI	1/C19H21ClFNO3/c1-23-18-7-6-16(21)10-19(18)25-13-17-12-22(8-9-24-17)11-14-2-4-15(20)5-3-14/h2-7,10,17H,8-9,11-13H2,1H3/p+1/fC19H22ClFNO3/h22H/q+1
InChI_3D	1S/C19H21ClFNO3/c1-23-18-7-6-16(21)10-19(18)25-13-17-12-22(8-9-24-17)11-14-2-4-15(20)5-3-14/h2-7,10,17H,8-9,11-13H2,1H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:17,1,2,5,6,4,3,13,15,7,18,14,19,8,12,11,16,9,10,25,24,20,22,21,23/E:(2,3)(4,5)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOFClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3;s7d9;s4d7;s5d6;;;s13;s14;;s8;s16;s13s14s18;s15s16;s9s17;s10s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:3.6176,-2.4303,0;2.2875,-3.5442,0;1.4946,5.3607,0;.5037,5.1915,0;4.263,-3.2009,0;2.9328,-4.3149,0;.7958,3.4812,0;2.6331,-2.6058,0;2.131,4.5893,0;1.7867,3.6504,0;.1493,4.2509,0;3.9239,-4.1471,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.7554,3.9882,0;1.9911,-1.8392,0;2.0807,1.9435,0;.8675,-.4975,0;.8675,1.5129,0;3.1168,4.7577,0;2.4264,2.8819,0;-.8364,4.0825,0;4.5659,-4.9138,0;3.7884,-1.9603,0;1.7949,-3.6299,0;1.6688,5.8294,0;.1855,5.5772,0;4.7552,-3.1131,0;2.76,-4.784,0;.6237,3.0118,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;3.3707,3.6688,0;4.1402,4.3075,0;4.0747,3.6034,0;1.6077,-2.1602,0;2.3744,-1.5181,0;1.6115,2.1164,0;2.5499,1.7707,0;.5465,-.8808,0;
Duplicates	CHEMBL104089_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104089_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104089_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104089_s0_p7.sdf