CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104089_s0_p0 (4225)

Formula C₁₉H₂₁ClFNO₃

MW 365.83

InChIKey HNZMMMMXRKTIMB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 3.7054

PSA 30.93

MR 98.698

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.43516

PM7_Total_Energy_ev -4420.30093

PM7_Electronic_Energy_ev -33729.45799

PM7_Dipole_Debye 3.19425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev -0.282

PM7_COSMO_Area_square_ang 357.33

PM7_COSMO_Volue_cubic_ang 433.07

PM7_Electron_Affinity_ev 0.282

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 8.568

PM7_Global_Hardness_ev 4.284

PM7_Global_Softness_ev 0.2334267040149393

PM7_Chemical_Potential_ev -4.566

PM7_Electronigativity_ev 4.566

PM7_Back_Donation_Energy_ev -1.071

PM7_Electrophilicity_ev 2.433281512605042

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

SMILES c1cc(ccc1CN2CCOC(C2)COc3cc(ccc3OC)F)Cl

Canonical_SMILES COc1ccc(cc1OC[C@@H]1OCCN(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

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/t17-/m1/s1

AuxInfo 1/0/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)/rA:46cCCCCCCCCCCCCCCCCCCCNOOOFClHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.735,-2.995,0;0,-2.995,0;1.4946,5.3607,0;.5037,5.1915,0;1.735,-4.0002,0;0,-4.0002,0;.7958,3.4812,0;.8675,-2.4975,0;2.131,4.5893,0;1.7867,3.6504,0;.1493,4.2509,0;.8675,-4.5079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.7554,3.9882,0;.8675,-1.4975,0;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;.8675,-5.5079,0;2.1677,-2.7444,0;-.4326,-2.7444,0;1.6688,5.8294,0;.1855,5.5772,0;2.1688,-4.2489,0;-.4337,-4.2489,0;.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;.3675,-1.4975,0;1.3675,-1.4975,0;1.6115,2.1164,0;2.5499,1.7707,0;

Duplicates CHEMBL104089_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104089_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104089_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104089_s0_p0.sdf

Formula	C₁₉H₂₁ClFNO₃
MW	365.83
InChIKey	HNZMMMMXRKTIMB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	3.7054
PSA	30.93
MR	98.698
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.43516
PM7_Total_Energy_ev	-4420.30093
PM7_Electronic_Energy_ev	-33729.45799
PM7_Dipole_Debye	3.19425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	-0.282
PM7_COSMO_Area_square_ang	357.33
PM7_COSMO_Volue_cubic_ang	433.07
PM7_Electron_Affinity_ev	0.282
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	8.568
PM7_Global_Hardness_ev	4.284
PM7_Global_Softness_ev	0.2334267040149393
PM7_Chemical_Potential_ev	-4.566
PM7_Electronigativity_ev	4.566
PM7_Back_Donation_Energy_ev	-1.071
PM7_Electrophilicity_ev	2.433281512605042
OPENEYE_Name	(2~{R},4~{S})-4-[(4-chlorophenyl)methyl]-2-[(5-fluoro-2-methoxy-phenoxy)methyl]morpholine
SMILES	c1cc(ccc1CN2CCOC(C2)COc3cc(ccc3OC)F)Cl
Canonical_SMILES	COc1ccc(cc1OC[C@@H]1OCCN(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
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/t17-/m1/s1
AuxInfo	1/0/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)/rA:46cCCCCCCCCCCCCCCCCCCCNOOOFClHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.735,-2.995,0;0,-2.995,0;1.4946,5.3607,0;.5037,5.1915,0;1.735,-4.0002,0;0,-4.0002,0;.7958,3.4812,0;.8675,-2.4975,0;2.131,4.5893,0;1.7867,3.6504,0;.1493,4.2509,0;.8675,-4.5079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.7554,3.9882,0;.8675,-1.4975,0;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;.8675,-5.5079,0;2.1677,-2.7444,0;-.4326,-2.7444,0;1.6688,5.8294,0;.1855,5.5772,0;2.1688,-4.2489,0;-.4337,-4.2489,0;.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;.3675,-1.4975,0;1.3675,-1.4975,0;1.6115,2.1164,0;2.5499,1.7707,0;
Duplicates	CHEMBL104089_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104089_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104089_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104089_s0_p0.sdf