CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197784_s0_p7 (2540678)

Formula C₁₉H₂₃ClFN₂O₂

MW 365.86

InChIKey ALXQMHSPLHUJEI-DAUOUEHTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 2.4141

PSA 42.22

MR 100.392

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.06198

PM7_Total_Energy_ev -4330.90884

PM7_Electronic_Energy_ev -34073.50148

PM7_Dipole_Debye 4.85753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.002

PM7_LUMO_Energy_ev -3.745

PM7_COSMO_Area_square_ang 360.74

PM7_COSMO_Volue_cubic_ang 429.07

PM7_Electron_Affinity_ev 3.745

PM7_Ionization_Energy_ev 12.002

PM7_Energy_Gap_ev 8.257

PM7_Global_Hardness_ev 4.1285

PM7_Global_Softness_ev 0.24221872350732712

PM7_Chemical_Potential_ev -7.8735

PM7_Electronigativity_ev 7.8735

PM7_Back_Donation_Energy_ev -1.032125

PM7_Electrophilicity_ev 7.507811826329175

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

SMILES c1ccc(c(c1)c2ccc(o2)C[NH2+]CC3(COC3)N4CCC(C4)F)Cl

Canonical_SMILES F[C@H]1CCN(C1)C1(C[NH2+]Cc2ccc(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/p+1/fC19H23ClFN2O2/h22H/q+1

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/p+1/t14-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCNN+OOFClHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:9.3278,2.0483,0;9.2324,1.0528,0;8.5168,2.6334,0;8.3167,.6382,0;6.7898,3.8038,0;5.8364,4.1104,0;7.6011,2.2187,0;7.4964,1.2191,0;6.7901,2.8038,0;5.2481,3.2999,0;;-.3065,.9518,0;1.3133,.9518,0;-.5018,3.2911,0;.4966,4.2925,0;1.0015,0,0;.4981,3.2926,0;4.2481,3.2983,0;2.2481,3.2953,0;.5008,1.5426,0;3.2481,3.2968,0;5.8407,2.4886,0;-.5033,4.291,0;1.9793,-.2095,0;6.5854,.8066,0;9.7833,2.2546,0;9.6392,.7621,0;8.5666,3.1309,0;8.2691,.1405,0;7.1938,4.0983,0;5.6811,4.5857,0;.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;4.2489,2.7983,0;4.2474,3.7983,0;2.2474,3.7953,0;2.2489,2.7953,0;3.2489,2.7968,0;3.2474,3.7968,0;

Duplicates CHEMBL5197784_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197784_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197784_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197784_s0_p7.sdf

Formula	C₁₉H₂₃ClFN₂O₂
MW	365.86
InChIKey	ALXQMHSPLHUJEI-DAUOUEHTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	2.4141
PSA	42.22
MR	100.392
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.06198
PM7_Total_Energy_ev	-4330.90884
PM7_Electronic_Energy_ev	-34073.50148
PM7_Dipole_Debye	4.85753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.002
PM7_LUMO_Energy_ev	-3.745
PM7_COSMO_Area_square_ang	360.74
PM7_COSMO_Volue_cubic_ang	429.07
PM7_Electron_Affinity_ev	3.745
PM7_Ionization_Energy_ev	12.002
PM7_Energy_Gap_ev	8.257
PM7_Global_Hardness_ev	4.1285
PM7_Global_Softness_ev	0.24221872350732712
PM7_Chemical_Potential_ev	-7.8735
PM7_Electronigativity_ev	7.8735
PM7_Back_Donation_Energy_ev	-1.032125
PM7_Electrophilicity_ev	7.507811826329175
OPENEYE_Name	[5-(2-chlorophenyl)-2-furyl]methyl-[[3-[(1~{R},3~{S})-3-fluoropyrrolidin-1-yl]oxetan-3-yl]methyl]ammonium
SMILES	c1ccc(c(c1)c2ccc(o2)C[NH2+]CC3(COC3)N4CCC(C4)F)Cl
Canonical_SMILES	F[C@H]1CCN(C1)C1(C[NH2+]Cc2ccc(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/p+1/fC19H23ClFN2O2/h22H/q+1
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/p+1/t14-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCNN+OOFClHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:9.3278,2.0483,0;9.2324,1.0528,0;8.5168,2.6334,0;8.3167,.6382,0;6.7898,3.8038,0;5.8364,4.1104,0;7.6011,2.2187,0;7.4964,1.2191,0;6.7901,2.8038,0;5.2481,3.2999,0;;-.3065,.9518,0;1.3133,.9518,0;-.5018,3.2911,0;.4966,4.2925,0;1.0015,0,0;.4981,3.2926,0;4.2481,3.2983,0;2.2481,3.2953,0;.5008,1.5426,0;3.2481,3.2968,0;5.8407,2.4886,0;-.5033,4.291,0;1.9793,-.2095,0;6.5854,.8066,0;9.7833,2.2546,0;9.6392,.7621,0;8.5666,3.1309,0;8.2691,.1405,0;7.1938,4.0983,0;5.6811,4.5857,0;.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;4.2489,2.7983,0;4.2474,3.7983,0;2.2474,3.7953,0;2.2489,2.7953,0;3.2489,2.7968,0;3.2474,3.7968,0;
Duplicates	CHEMBL5197784_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197784_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197784_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197784_s0_p7.sdf