CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107966_s0_t1 (8525)

Formula C₂₂H₂₀F₃N₃O₆

MW 479.42

InChIKey MHXKNWJTCTZBPU-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 1.4531

PSA 142.33

MR 118.243

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.77542

PM7_Total_Energy_ev -6696.9706

PM7_Electronic_Energy_ev -57051.76331

PM7_Dipole_Debye 10.72431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -3.039

PM7_COSMO_Area_square_ang 417.86

PM7_COSMO_Volue_cubic_ang 536.51

PM7_Electron_Affinity_ev 3.039

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 6.149

PM7_Global_Hardness_ev 3.0745

PM7_Global_Softness_ev 0.3252561392096276

PM7_Chemical_Potential_ev -6.1135

PM7_Electronigativity_ev 6.1135

PM7_Back_Donation_Energy_ev -0.768625

PM7_Electrophilicity_ev 6.07820495202472

OPENEYE_Name 2-[(~{Z})-[5-benzyl-2-oxo-1-[2-oxo-2-[[(1~{R})-3,3,3-trifluoro-1-isopropyl-2-oxo-propyl]amino]ethyl]pyridin-1-ium-3-ylidene]amino]-2-oxo-acetate

SMILES c1ccc(cc1)CC2=CC(=NC(=O)C(=O)[O-])C(=O)[N+](=C2)CC(=O)NC(C(=O)C(F)(F)F)C(C)C

Canonical_SMILES O=C(C[N]1=CC(=C/C(=N/C(=O)C(=O)O)/C1=O)Cc1ccccc1)N[C@@H](C(=O)C(F)(F)F)C(C)C

InChI 1/C22H20F3N3O6/c1-12(2)17(18(30)22(23,24)25)27-16(29)11-28-10-14(8-13-6-4-3-5-7-13)9-15(20(28)32)26-19(31)21(33)34/h3-7,9-10,12,17H,8,11H2,1-2H3,(H-,27,29,33,34)/f/h27H

InChI_3D 1S/C22H21F3N3O6/c1-12(2)17(18(30)22(23,24)25)27-16(29)11-28-10-14(8-13-6-4-3-5-7-13)9-15(20(28)32)26-19(31)21(33)34/h3-7,9-10,12,17H,8,11H2,1-2H3,(H,27,29)(H,33,34)/b26-15-/t17-/m1/s1

AuxInfo 1/2/N:16,17,1,2,3,4,5,18,7,8,19,21,6,9,11,15,20,14,12,10,13,22,32,33,34,24,25,23,30,29,27,26,28,31/E:(1,2)(4,5)(6,7)(23,24,25)(33,34)/F:m/E:m/CRV:28+1,34-1/rA:54cCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-FFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;;s7s10;;s12;;;;;s6s9;s15;s14;s16s17s20;s14;d8s10s19;w11s12;s15s20;d10;d12;d13;d14;d15;s13;s22;s22;s22;s1;s2;s3;s4;s5;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s25;/rC:-4.3377,-1.5127,0;-4.342,-.5127,0;-3.4724,-2.014,0;-3.4722,-.0089,0;-2.6026,-1.5101,0;-2.5981,-.505,0;;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;2.5995,.495,0;3.4648,-.0063,0;-1.866,5.5104,0;0,4.0104,0;.134,6.5104,0;1.134,5.5104,0;-1.7328,-.0038,0;0,3.0104,0;-.866,5.5104,0;.134,5.5104,0;-2.366,6.3764,0;0,2.0104,0;1.7328,-.0038,0;-.866,4.5104,0;1.735,2.0001,0;2.601,1.495,0;3.4634,-1.0063,0;-2.366,4.6444,0;.866,4.5104,0;4.3316,.4925,0;-1.5,6.8764,0;-3.2321,5.8764,0;-2.866,7.2425,0;-4.7703,-1.7634,0;-4.7758,-.264,0;-3.4724,-2.514,0;-3.4745,.4911,0;-2.1699,-1.7608,0;0,-.5,0;-1.3012,1.7514,0;-.366,6.5104,0;.634,6.5104,0;.134,7.0104,0;1.134,6.0104,0;1.134,5.0104,0;1.634,5.5104,0;-1.9834,.4289,0;-1.4822,-.4364,0;.5,3.0104,0;-.5,3.0104,0;-.866,6.0104,0;.134,5.0104,0;-1.299,4.2604,0;

Duplicates CHEMBL107966_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107966_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107966_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107966_s0_t1.sdf

Formula	C₂₂H₂₀F₃N₃O₆
MW	479.42
InChIKey	MHXKNWJTCTZBPU-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	1.4531
PSA	142.33
MR	118.243
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.77542
PM7_Total_Energy_ev	-6696.9706
PM7_Electronic_Energy_ev	-57051.76331
PM7_Dipole_Debye	10.72431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-3.039
PM7_COSMO_Area_square_ang	417.86
PM7_COSMO_Volue_cubic_ang	536.51
PM7_Electron_Affinity_ev	3.039
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	6.149
PM7_Global_Hardness_ev	3.0745
PM7_Global_Softness_ev	0.3252561392096276
PM7_Chemical_Potential_ev	-6.1135
PM7_Electronigativity_ev	6.1135
PM7_Back_Donation_Energy_ev	-0.768625
PM7_Electrophilicity_ev	6.07820495202472
OPENEYE_Name	2-[(~{Z})-[5-benzyl-2-oxo-1-[2-oxo-2-[[(1~{R})-3,3,3-trifluoro-1-isopropyl-2-oxo-propyl]amino]ethyl]pyridin-1-ium-3-ylidene]amino]-2-oxo-acetate
SMILES	c1ccc(cc1)CC2=CC(=NC(=O)C(=O)[O-])C(=O)[N+](=C2)CC(=O)NC(C(=O)C(F)(F)F)C(C)C
Canonical_SMILES	O=C(C[N]1=CC(=C/C(=N/C(=O)C(=O)O)/C1=O)Cc1ccccc1)N[C@@H](C(=O)C(F)(F)F)C(C)C
InChI	1/C22H20F3N3O6/c1-12(2)17(18(30)22(23,24)25)27-16(29)11-28-10-14(8-13-6-4-3-5-7-13)9-15(20(28)32)26-19(31)21(33)34/h3-7,9-10,12,17H,8,11H2,1-2H3,(H-,27,29,33,34)/f/h27H
InChI_3D	1S/C22H21F3N3O6/c1-12(2)17(18(30)22(23,24)25)27-16(29)11-28-10-14(8-13-6-4-3-5-7-13)9-15(20(28)32)26-19(31)21(33)34/h3-7,9-10,12,17H,8,11H2,1-2H3,(H,27,29)(H,33,34)/b26-15-/t17-/m1/s1
AuxInfo	1/2/N:16,17,1,2,3,4,5,18,7,8,19,21,6,9,11,15,20,14,12,10,13,22,32,33,34,24,25,23,30,29,27,26,28,31/E:(1,2)(4,5)(6,7)(23,24,25)(33,34)/F:m/E:m/CRV:28+1,34-1/rA:54cCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-FFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;;s7s10;;s12;;;;;s6s9;s15;s14;s16s17s20;s14;d8s10s19;w11s12;s15s20;d10;d12;d13;d14;d15;s13;s22;s22;s22;s1;s2;s3;s4;s5;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s25;/rC:-4.3377,-1.5127,0;-4.342,-.5127,0;-3.4724,-2.014,0;-3.4722,-.0089,0;-2.6026,-1.5101,0;-2.5981,-.505,0;;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;2.5995,.495,0;3.4648,-.0063,0;-1.866,5.5104,0;0,4.0104,0;.134,6.5104,0;1.134,5.5104,0;-1.7328,-.0038,0;0,3.0104,0;-.866,5.5104,0;.134,5.5104,0;-2.366,6.3764,0;0,2.0104,0;1.7328,-.0038,0;-.866,4.5104,0;1.735,2.0001,0;2.601,1.495,0;3.4634,-1.0063,0;-2.366,4.6444,0;.866,4.5104,0;4.3316,.4925,0;-1.5,6.8764,0;-3.2321,5.8764,0;-2.866,7.2425,0;-4.7703,-1.7634,0;-4.7758,-.264,0;-3.4724,-2.514,0;-3.4745,.4911,0;-2.1699,-1.7608,0;0,-.5,0;-1.3012,1.7514,0;-.366,6.5104,0;.634,6.5104,0;.134,7.0104,0;1.134,6.0104,0;1.134,5.0104,0;1.634,5.5104,0;-1.9834,.4289,0;-1.4822,-.4364,0;.5,3.0104,0;-.5,3.0104,0;-.866,6.0104,0;.134,5.0104,0;-1.299,4.2604,0;
Duplicates	CHEMBL107966_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107966_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107966_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107966_s0_t1.sdf