CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104032_s0_t1 (4153)

Formula C₂₂H₂₂F₃N₄O₅

MW 479.44

InChIKey NMHAZJLBWSNRJI-RYPCHJETNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 1.5541

PSA 148.12

MR 119.378

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.22238

PM7_Total_Energy_ev -6609.46638

PM7_Electronic_Energy_ev -55951.7136

PM7_Dipole_Debye 9.32021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.276

PM7_LUMO_Energy_ev -6.148

PM7_COSMO_Area_square_ang 420.67

PM7_COSMO_Volue_cubic_ang 549.72

PM7_Electron_Affinity_ev 6.148

PM7_Ionization_Energy_ev 12.276

PM7_Energy_Gap_ev 6.128

PM7_Global_Hardness_ev 3.064

PM7_Global_Softness_ev 0.3263707571801567

PM7_Chemical_Potential_ev -9.212

PM7_Electronigativity_ev 9.212

PM7_Back_Donation_Energy_ev -0.766

PM7_Electrophilicity_ev 13.848065274151436

OPENEYE_Name (~{N}'~{Z})-~{N}'-[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]oxamide

SMILES c1ccc(cc1)CC2=CC(=NC(=O)C(=O)N)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)N)/C1=O)Cc1ccccc1)N[C@@H](C(=O)C(F)(F)F)C(C)C

InChI 1/C22H21F3N4O5/c1-12(2)17(18(31)22(23,24)25)28-16(30)11-29-10-14(8-13-6-4-3-5-7-13)9-15(21(29)34)27-20(33)19(26)32/h3-7,9-10,12,17H,8,11H2,1-2H3,(H2-,26,28,30,32)/p+1/fC22H22F3N4O5/h28H,26H2/q+1

InChI_3D 1S/C22H22F3N4O5/c1-12(2)17(18(31)22(23,24)25)28-16(30)11-29-10-14(8-13-6-4-3-5-7-13)9-15(21(29)34)27-20(33)19(26)32/h3-7,9-10,12,17H,8,11H2,1-2H3,(H2,26,32)(H,28,30)/b27-15-/t17-/m1/s1

AuxInfo 1/6/N:16,17,1,2,3,4,5,18,7,8,19,21,6,9,11,15,20,14,12,13,10,22,32,33,34,24,25,26,23,31,30,28,29,27/E:(1,2)(4,5)(6,7)(23,24,25)/F:m/E:m/CRV:29+1,32-1/rA:56cCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;;s7s10;;s12;;;;;s6s9;s15;s14;s16s17s20;s14;d8s10s19;s12;w11s13;s15s20;d10;d12;d13;d14;d15;s22;s22;s22;s1;s2;s3;s4;s5;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s24;s24;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;2.5966,-1.505,0;1.7313,-1.0038,0;-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;2.5952,-2.505,0;1.7328,-.0038,0;-.866,4.5104,0;1.735,2.0001,0;3.4634,-1.0063,0;.8646,-1.5025,0;-2.366,4.6444,0;.866,4.5104,0;-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;2.1618,-2.7544,0;3.0278,-2.7556,0;-1.299,4.2604,0;

Duplicates CHEMBL104032_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104032_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104032_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104032_s0_t1.sdf

Formula	C₂₂H₂₂F₃N₄O₅
MW	479.44
InChIKey	NMHAZJLBWSNRJI-RYPCHJETNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	1.5541
PSA	148.12
MR	119.378
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.22238
PM7_Total_Energy_ev	-6609.46638
PM7_Electronic_Energy_ev	-55951.7136
PM7_Dipole_Debye	9.32021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.276
PM7_LUMO_Energy_ev	-6.148
PM7_COSMO_Area_square_ang	420.67
PM7_COSMO_Volue_cubic_ang	549.72
PM7_Electron_Affinity_ev	6.148
PM7_Ionization_Energy_ev	12.276
PM7_Energy_Gap_ev	6.128
PM7_Global_Hardness_ev	3.064
PM7_Global_Softness_ev	0.3263707571801567
PM7_Chemical_Potential_ev	-9.212
PM7_Electronigativity_ev	9.212
PM7_Back_Donation_Energy_ev	-0.766
PM7_Electrophilicity_ev	13.848065274151436
OPENEYE_Name	(~{N}'~{Z})-~{N}'-[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]oxamide
SMILES	c1ccc(cc1)CC2=CC(=NC(=O)C(=O)N)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)N)/C1=O)Cc1ccccc1)N[C@@H](C(=O)C(F)(F)F)C(C)C
InChI	1/C22H21F3N4O5/c1-12(2)17(18(31)22(23,24)25)28-16(30)11-29-10-14(8-13-6-4-3-5-7-13)9-15(21(29)34)27-20(33)19(26)32/h3-7,9-10,12,17H,8,11H2,1-2H3,(H2-,26,28,30,32)/p+1/fC22H22F3N4O5/h28H,26H2/q+1
InChI_3D	1S/C22H22F3N4O5/c1-12(2)17(18(31)22(23,24)25)28-16(30)11-29-10-14(8-13-6-4-3-5-7-13)9-15(21(29)34)27-20(33)19(26)32/h3-7,9-10,12,17H,8,11H2,1-2H3,(H2,26,32)(H,28,30)/b27-15-/t17-/m1/s1
AuxInfo	1/6/N:16,17,1,2,3,4,5,18,7,8,19,21,6,9,11,15,20,14,12,13,10,22,32,33,34,24,25,26,23,31,30,28,29,27/E:(1,2)(4,5)(6,7)(23,24,25)/F:m/E:m/CRV:29+1,32-1/rA:56cCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;;s7s10;;s12;;;;;s6s9;s15;s14;s16s17s20;s14;d8s10s19;s12;w11s13;s15s20;d10;d12;d13;d14;d15;s22;s22;s22;s1;s2;s3;s4;s5;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s24;s24;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;2.5966,-1.505,0;1.7313,-1.0038,0;-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;2.5952,-2.505,0;1.7328,-.0038,0;-.866,4.5104,0;1.735,2.0001,0;3.4634,-1.0063,0;.8646,-1.5025,0;-2.366,4.6444,0;.866,4.5104,0;-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;2.1618,-2.7544,0;3.0278,-2.7556,0;-1.299,4.2604,0;
Duplicates	CHEMBL104032_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104032_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104032_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104032_s0_t1.sdf