CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186276_p7 (2528115)

Formula C₂₀H₂₃ClF₂N₃O₃

MW 426.87

InChIKey IHESXPWCEGBJKF-CYNPUOSFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 3.0959

PSA 95.07

MR 107.883

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.5888

PM7_Total_Energy_ev -5403.36289

PM7_Electronic_Energy_ev -44035.97849

PM7_Dipole_Debye 16.24691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.661

PM7_LUMO_Energy_ev -4.023

PM7_COSMO_Area_square_ang 403.55

PM7_COSMO_Volue_cubic_ang 487.58

PM7_Electron_Affinity_ev 4.023

PM7_Ionization_Energy_ev 11.661

PM7_Energy_Gap_ev 7.638

PM7_Global_Hardness_ev 3.819

PM7_Global_Softness_ev 0.26184865147944486

PM7_Chemical_Potential_ev -7.842

PM7_Electronigativity_ev 7.842

PM7_Back_Donation_Energy_ev -0.95475

PM7_Electrophilicity_ev 8.051448546739984

OPENEYE_Name 2-[4-chloro-2-[[(1~{S})-1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-propyl]carbamoyl]phenoxy]ethylammonium

SMILES c1cc(c(cc1NC(=O)C(C(C)C)NC(=O)c2cc(ccc2OCC[NH3+])Cl)F)F

Canonical_SMILES [NH3+]CCOc1ccc(cc1C(=O)N[C@H](C(=O)Nc1ccc(c(c1)F)F)C(C)C)Cl

InChI 1/C20H22ClF2N3O3/c1-11(2)18(20(28)25-13-4-5-15(22)16(23)10-13)26-19(27)14-9-12(21)3-6-17(14)29-8-7-24/h3-6,9-11,18H,7-8,24H2,1-2H3,(H,25,28)(H,26,27)/p+1/fC20H23ClF2N3O3/h24-26H/q+1

InChI_3D 1S/C20H22ClF2N3O3/c1-11(2)18(20(28)25-13-4-5-15(22)16(23)10-13)26-19(27)14-9-12(21)3-6-17(14)29-8-7-24/h3-6,9-11,18H,7-8,24H2,1-2H3,(H,25,28)(H,26,27)/p+1/t18-/m0/s1

AuxInfo 1/1/N:15,16,4,1,3,2,17,18,5,6,20,12,8,7,10,11,9,19,13,14,29,27,28,21,22,23,24,25,26/E:(1,2)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCN+NNOOOFFClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d6;s2d7;s3;s6d10;s4d5;s7;;;;;s17;s14;s15s16s19;s17;s8s14;s13s19;d13;d14;s9s18;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s23;s21;/rC:;6.9724,2.586,0;-.8675,.4975,0;6.4724,3.458,0;4.9673,2.5949,0;.8675,1.5027,0;5.4674,1.7229,0;.8675,.4975,0;6.4674,1.7229,0;-.8675,1.5027,0;0,2.0104,0;5.4672,3.4668,0;4.9661,.8576,0;2.5995,.495,0;3.8289,-1.3728,0;5.1954,-1.0088,0;8.9649,.8496,0;7.9649,.8525,0;3.4648,-.0063,0;4.3301,-.5075,0;9.9649,.8467,0;1.7328,-.0038,0;3.9661,.859,0;5.4648,-.0092,0;2.601,1.495,0;6.9649,.8554,0;-1.735,2.0001,0;0,3.0104,0;4.9698,4.3343,0;0,-.5,0;7.4724,2.5838,0;-1.3001,.2469,0;6.7249,3.8895,0;4.4673,2.5948,0;1.3012,1.7514,0;4.2615,-1.6235,0;3.3962,-1.1222,0;3.5783,-1.8055,0;4.9448,-1.4414,0;5.4461,-.5761,0;5.6281,-1.2594,0;8.9663,1.3496,0;8.9634,.3496,0;7.9634,.3525,0;7.9663,1.3525,0;3.2142,-.4389,0;4.5808,-.0749,0;9.9663,1.3467,0;9.9634,.3467,0;1.7321,-.5038,0;3.7167,1.2924,0;10.4649,.8453,0;

Duplicates CHEMBL5186276_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186276_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186276_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186276_p7.sdf

Formula	C₂₀H₂₃ClF₂N₃O₃
MW	426.87
InChIKey	IHESXPWCEGBJKF-CYNPUOSFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	3.0959
PSA	95.07
MR	107.883
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.5888
PM7_Total_Energy_ev	-5403.36289
PM7_Electronic_Energy_ev	-44035.97849
PM7_Dipole_Debye	16.24691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.661
PM7_LUMO_Energy_ev	-4.023
PM7_COSMO_Area_square_ang	403.55
PM7_COSMO_Volue_cubic_ang	487.58
PM7_Electron_Affinity_ev	4.023
PM7_Ionization_Energy_ev	11.661
PM7_Energy_Gap_ev	7.638
PM7_Global_Hardness_ev	3.819
PM7_Global_Softness_ev	0.26184865147944486
PM7_Chemical_Potential_ev	-7.842
PM7_Electronigativity_ev	7.842
PM7_Back_Donation_Energy_ev	-0.95475
PM7_Electrophilicity_ev	8.051448546739984
OPENEYE_Name	2-[4-chloro-2-[[(1~{S})-1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-propyl]carbamoyl]phenoxy]ethylammonium
SMILES	c1cc(c(cc1NC(=O)C(C(C)C)NC(=O)c2cc(ccc2OCC[NH3+])Cl)F)F
Canonical_SMILES	[NH3+]CCOc1ccc(cc1C(=O)N[C@H](C(=O)Nc1ccc(c(c1)F)F)C(C)C)Cl
InChI	1/C20H22ClF2N3O3/c1-11(2)18(20(28)25-13-4-5-15(22)16(23)10-13)26-19(27)14-9-12(21)3-6-17(14)29-8-7-24/h3-6,9-11,18H,7-8,24H2,1-2H3,(H,25,28)(H,26,27)/p+1/fC20H23ClF2N3O3/h24-26H/q+1
InChI_3D	1S/C20H22ClF2N3O3/c1-11(2)18(20(28)25-13-4-5-15(22)16(23)10-13)26-19(27)14-9-12(21)3-6-17(14)29-8-7-24/h3-6,9-11,18H,7-8,24H2,1-2H3,(H,25,28)(H,26,27)/p+1/t18-/m0/s1
AuxInfo	1/1/N:15,16,4,1,3,2,17,18,5,6,20,12,8,7,10,11,9,19,13,14,29,27,28,21,22,23,24,25,26/E:(1,2)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCN+NNOOOFFClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d6;s2d7;s3;s6d10;s4d5;s7;;;;;s17;s14;s15s16s19;s17;s8s14;s13s19;d13;d14;s9s18;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s23;s21;/rC:;6.9724,2.586,0;-.8675,.4975,0;6.4724,3.458,0;4.9673,2.5949,0;.8675,1.5027,0;5.4674,1.7229,0;.8675,.4975,0;6.4674,1.7229,0;-.8675,1.5027,0;0,2.0104,0;5.4672,3.4668,0;4.9661,.8576,0;2.5995,.495,0;3.8289,-1.3728,0;5.1954,-1.0088,0;8.9649,.8496,0;7.9649,.8525,0;3.4648,-.0063,0;4.3301,-.5075,0;9.9649,.8467,0;1.7328,-.0038,0;3.9661,.859,0;5.4648,-.0092,0;2.601,1.495,0;6.9649,.8554,0;-1.735,2.0001,0;0,3.0104,0;4.9698,4.3343,0;0,-.5,0;7.4724,2.5838,0;-1.3001,.2469,0;6.7249,3.8895,0;4.4673,2.5948,0;1.3012,1.7514,0;4.2615,-1.6235,0;3.3962,-1.1222,0;3.5783,-1.8055,0;4.9448,-1.4414,0;5.4461,-.5761,0;5.6281,-1.2594,0;8.9663,1.3496,0;8.9634,.3496,0;7.9634,.3525,0;7.9663,1.3525,0;3.2142,-.4389,0;4.5808,-.0749,0;9.9663,1.3467,0;9.9634,.3467,0;1.7321,-.5038,0;3.7167,1.2924,0;10.4649,.8453,0;
Duplicates	CHEMBL5186276_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186276_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186276_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186276_p7.sdf