CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106793_s0_t1 (7205)

Formula C₂₃H₂₃F₃N₃O₆

MW 494.45

InChIKey QIMZPGDAWKWOEH-LHESWLOINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 1.5415

PSA 131.33

MR 122.563

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.48021

PM7_Total_Energy_ev -6854.12151

PM7_Electronic_Energy_ev -58146.07304

PM7_Dipole_Debye 8.55859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.303

PM7_LUMO_Energy_ev -6.261

PM7_COSMO_Area_square_ang 445.67

PM7_COSMO_Volue_cubic_ang 571.53

PM7_Electron_Affinity_ev 6.261

PM7_Ionization_Energy_ev 12.303

PM7_Energy_Gap_ev 6.042

PM7_Global_Hardness_ev 3.021

PM7_Global_Softness_ev 0.3310162197947699

PM7_Chemical_Potential_ev -9.282

PM7_Electronigativity_ev 9.282

PM7_Back_Donation_Energy_ev -0.75525

PM7_Electrophilicity_ev 14.259437934458788

OPENEYE_Name methyl 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)OC)C(=O)[N+](=C2)CC(=O)NC(C(=O)C(F)(F)F)C(C)C

Canonical_SMILES COC(=O)C(=O)/N=C1/C=C(Cc2ccccc2)C=[N](C1=O)CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C

InChI 1/C23H22F3N3O6/c1-13(2)18(19(31)23(24,25)26)28-17(30)12-29-11-15(9-14-7-5-4-6-8-14)10-16(21(29)33)27-20(32)22(34)35-3/h4-8,10-11,13,18H,9,12H2,1-3H3/p+1/fC23H23F3N3O6/h28H/q+1

InChI_3D 1S/C23H23F3N3O6/c1-13(2)18(19(31)23(24,25)26)28-17(30)12-29-11-15(9-14-7-5-4-6-8-14)10-16(21(29)33)27-20(32)22(34)35-3/h4-8,10-11,13,18H,9,12H2,1-3H3,(H,28,30)/b27-16-/t18-/m1/s1

AuxInfo 1/5/N:16,17,18,1,2,3,4,5,19,7,8,20,22,6,9,11,15,21,14,12,10,13,23,33,34,35,25,26,24,31,30,28,27,29,32/E:(1,2)(5,6)(7,8)(24,25,26)/F:m/E:m/CRV:29+1,30-1/rA:58cCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;;s7s10;;s12;;;;;;s6s9;s15;s14;s16s17s21;s14;d8s10s20;w11s12;s15s21;d10;d12;d13;d14;d15;s13s18;s23;s23;s23;s1;s2;s3;s4;s5;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s26;/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;1.7313,-1.0038,0;2.5966,-1.505,0;-1.866,5.5104,0;0,4.0104,0;.134,6.5104,0;1.134,5.5104,0;4.3287,-1.5075,0;-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;.8646,-1.5025,0;2.5952,-2.505,0;-2.366,4.6444,0;.866,4.5104,0;3.4634,-1.0063,0;-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;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7582,0;-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 CHEMBL106793_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106793_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106793_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106793_s0_t1.sdf

Formula	C₂₃H₂₃F₃N₃O₆
MW	494.45
InChIKey	QIMZPGDAWKWOEH-LHESWLOINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	1.5415
PSA	131.33
MR	122.563
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.48021
PM7_Total_Energy_ev	-6854.12151
PM7_Electronic_Energy_ev	-58146.07304
PM7_Dipole_Debye	8.55859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.303
PM7_LUMO_Energy_ev	-6.261
PM7_COSMO_Area_square_ang	445.67
PM7_COSMO_Volue_cubic_ang	571.53
PM7_Electron_Affinity_ev	6.261
PM7_Ionization_Energy_ev	12.303
PM7_Energy_Gap_ev	6.042
PM7_Global_Hardness_ev	3.021
PM7_Global_Softness_ev	0.3310162197947699
PM7_Chemical_Potential_ev	-9.282
PM7_Electronigativity_ev	9.282
PM7_Back_Donation_Energy_ev	-0.75525
PM7_Electrophilicity_ev	14.259437934458788
OPENEYE_Name	methyl 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)OC)C(=O)[N+](=C2)CC(=O)NC(C(=O)C(F)(F)F)C(C)C
Canonical_SMILES	COC(=O)C(=O)/N=C1/C=C(Cc2ccccc2)C=[N](C1=O)CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C
InChI	1/C23H22F3N3O6/c1-13(2)18(19(31)23(24,25)26)28-17(30)12-29-11-15(9-14-7-5-4-6-8-14)10-16(21(29)33)27-20(32)22(34)35-3/h4-8,10-11,13,18H,9,12H2,1-3H3/p+1/fC23H23F3N3O6/h28H/q+1
InChI_3D	1S/C23H23F3N3O6/c1-13(2)18(19(31)23(24,25)26)28-17(30)12-29-11-15(9-14-7-5-4-6-8-14)10-16(21(29)33)27-20(32)22(34)35-3/h4-8,10-11,13,18H,9,12H2,1-3H3,(H,28,30)/b27-16-/t18-/m1/s1
AuxInfo	1/5/N:16,17,18,1,2,3,4,5,19,7,8,20,22,6,9,11,15,21,14,12,10,13,23,33,34,35,25,26,24,31,30,28,27,29,32/E:(1,2)(5,6)(7,8)(24,25,26)/F:m/E:m/CRV:29+1,30-1/rA:58cCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;;s7s10;;s12;;;;;;s6s9;s15;s14;s16s17s21;s14;d8s10s20;w11s12;s15s21;d10;d12;d13;d14;d15;s13s18;s23;s23;s23;s1;s2;s3;s4;s5;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s26;/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;1.7313,-1.0038,0;2.5966,-1.505,0;-1.866,5.5104,0;0,4.0104,0;.134,6.5104,0;1.134,5.5104,0;4.3287,-1.5075,0;-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;.8646,-1.5025,0;2.5952,-2.505,0;-2.366,4.6444,0;.866,4.5104,0;3.4634,-1.0063,0;-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;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7582,0;-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	CHEMBL106793_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106793_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106793_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106793_s0_t1.sdf