CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197784_s0_p0 (2540677)

Formula C₁₉H₂₂ClFN₂O₂

MW 364.85

InChIKey ALXQMHSPLHUJEI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.8312

PSA 37.64

MR 99.1347

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.39192

PM7_Total_Energy_ev -4323.72618

PM7_Electronic_Energy_ev -32299.91696

PM7_Dipole_Debye 1.68277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -0.575

PM7_COSMO_Area_square_ang 377.03

PM7_COSMO_Volue_cubic_ang 425.35

PM7_Electron_Affinity_ev 0.575

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -4.7325

PM7_Electronigativity_ev 4.7325

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 2.693512477450391

OPENEYE_Name 1-[5-(2-chlorophenyl)-2-furyl]-~{N}-[[3-[(1~{R},3~{S})-3-fluoropyrrolidin-1-yl]oxetan-3-yl]methyl]methanamine

SMILES c1ccc(c(c1)c2ccc(o2)CNCC3(COC3)N4CCC(C4)F)Cl

Canonical_SMILES F[C@H]1CCN(C1)C1(CNCc2ccc(o2)c2ccccc2Cl)COC1

InChI 1/C19H22ClFN2O2/c20-17-4-2-1-3-16(17)18-6-5-15(25-18)9-22-11-19(12-24-13-19)23-8-7-14(21)10-23/h1-6,14,22H,7-13H2

InChI_3D 1S/C19H22ClFN2O2/c20-17-4-2-1-3-16(17)18-6-5-15(25-18)9-22-11-19(12-24-13-19)23-8-7-14(21)10-23/h1-6,14,22H,7-13H2/t14-/m0/s1

AuxInfo 1/0/N:1,2,3,4,6,5,11,12,18,13,19,14,15,16,10,7,8,9,17,25,24,21,20,23,22/E:(12,13)/rA:47cCCCCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6;;s11;;;;s11s13;s14s15;s10;s17;s12s13s17;s18s19;s9s10;s14s15;s16;s8;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s19;s19;s21;/rC:5.2067,-2.5926,0;4.2969,-3.0077,0;5.3079,-1.5977,0;3.48,-2.422,0;5.458,.4831,0;5.2469,1.4621,0;4.491,-1.012,0;3.5729,-1.4212,0;4.5922,-.0171,0;4.2508,1.5663,0;;-.3065,.9518,0;1.3133,.9518,0;-.5018,3.2911,0;.4966,4.2925,0;1.0015,0,0;.4981,3.2926,0;3.7494,2.4315,0;2.2481,3.2953,0;.5008,1.5426,0;3.2481,3.2968,0;3.8445,.6475,0;-.5033,4.291,0;1.9793,-.2095,0;2.7602,-.8385,0;5.6131,-2.884,0;4.2485,-3.5054,0;5.7637,-1.3921,0;3.0252,-2.6296,0;5.9151,.2805,0;5.5808,1.8343,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.501,2.7911,0;-1.0018,3.2903,0;.4958,4.7925,0;.9966,4.2933,0;.9488,-.4972,0;3.3168,2.1809,0;4.1821,2.6822,0;2.2474,3.7953,0;2.2489,2.7953,0;3.4975,3.7302,0;

Duplicates CHEMBL5197784_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197784_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197784_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197784_s0_p0.sdf

Formula	C₁₉H₂₂ClFN₂O₂
MW	364.85
InChIKey	ALXQMHSPLHUJEI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.8312
PSA	37.64
MR	99.1347
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.39192
PM7_Total_Energy_ev	-4323.72618
PM7_Electronic_Energy_ev	-32299.91696
PM7_Dipole_Debye	1.68277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-0.575
PM7_COSMO_Area_square_ang	377.03
PM7_COSMO_Volue_cubic_ang	425.35
PM7_Electron_Affinity_ev	0.575
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-4.7325
PM7_Electronigativity_ev	4.7325
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	2.693512477450391
OPENEYE_Name	1-[5-(2-chlorophenyl)-2-furyl]-~{N}-[[3-[(1~{R},3~{S})-3-fluoropyrrolidin-1-yl]oxetan-3-yl]methyl]methanamine
SMILES	c1ccc(c(c1)c2ccc(o2)CNCC3(COC3)N4CCC(C4)F)Cl
Canonical_SMILES	F[C@H]1CCN(C1)C1(CNCc2ccc(o2)c2ccccc2Cl)COC1
InChI	1/C19H22ClFN2O2/c20-17-4-2-1-3-16(17)18-6-5-15(25-18)9-22-11-19(12-24-13-19)23-8-7-14(21)10-23/h1-6,14,22H,7-13H2
InChI_3D	1S/C19H22ClFN2O2/c20-17-4-2-1-3-16(17)18-6-5-15(25-18)9-22-11-19(12-24-13-19)23-8-7-14(21)10-23/h1-6,14,22H,7-13H2/t14-/m0/s1
AuxInfo	1/0/N:1,2,3,4,6,5,11,12,18,13,19,14,15,16,10,7,8,9,17,25,24,21,20,23,22/E:(12,13)/rA:47cCCCCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6;;s11;;;;s11s13;s14s15;s10;s17;s12s13s17;s18s19;s9s10;s14s15;s16;s8;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s19;s19;s21;/rC:5.2067,-2.5926,0;4.2969,-3.0077,0;5.3079,-1.5977,0;3.48,-2.422,0;5.458,.4831,0;5.2469,1.4621,0;4.491,-1.012,0;3.5729,-1.4212,0;4.5922,-.0171,0;4.2508,1.5663,0;;-.3065,.9518,0;1.3133,.9518,0;-.5018,3.2911,0;.4966,4.2925,0;1.0015,0,0;.4981,3.2926,0;3.7494,2.4315,0;2.2481,3.2953,0;.5008,1.5426,0;3.2481,3.2968,0;3.8445,.6475,0;-.5033,4.291,0;1.9793,-.2095,0;2.7602,-.8385,0;5.6131,-2.884,0;4.2485,-3.5054,0;5.7637,-1.3921,0;3.0252,-2.6296,0;5.9151,.2805,0;5.5808,1.8343,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.501,2.7911,0;-1.0018,3.2903,0;.4958,4.7925,0;.9966,4.2933,0;.9488,-.4972,0;3.3168,2.1809,0;4.1821,2.6822,0;2.2474,3.7953,0;2.2489,2.7953,0;3.4975,3.7302,0;
Duplicates	CHEMBL5197784_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197784_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197784_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197784_s0_p0.sdf