CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104050_s0_t1 (4175)

Formula C₁₅H₁₄F₃N₃O₆

MW 389.29

InChIKey QRNIRIXWGGITMT-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 9

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 0.76

logP -0.1598

PSA 142.33

MR 88.9485

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.05169

PM7_Total_Energy_ev -5755.72953

PM7_Electronic_Energy_ev -40518.72059

PM7_Dipole_Debye 12.26709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -3.113

PM7_COSMO_Area_square_ang 349.13

PM7_COSMO_Volue_cubic_ang 417.59

PM7_Electron_Affinity_ev 3.113

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 5.808

PM7_Global_Hardness_ev 2.904

PM7_Global_Softness_ev 0.3443526170798898

PM7_Chemical_Potential_ev -6.017

PM7_Electronigativity_ev 6.017

PM7_Back_Donation_Energy_ev -0.726

PM7_Electrophilicity_ev 6.233520833333333

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

SMILES C1=CC(=NC(=O)C(=O)[O-])C(=O)[N+](=C1)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)N[C@H](C(=O)C(F)(F)F)C(C)C

InChI 1/C15H14F3N3O6/c1-7(2)10(11(23)15(16,17)18)20-9(22)6-21-5-3-4-8(13(21)25)19-12(24)14(26)27/h3-5,7,10H,6H2,1-2H3,(H-,20,22,26,27)/f/h20H

InChI_3D 1S/C15H15F3N3O6/c1-7(2)10(11(23)15(16,17)18)20-9(22)6-21-5-3-4-8(13(21)25)19-12(24)14(26)27/h3-5,7,10H,6H2,1-2H3,(H,20,22)(H,26,27)/b19-8-/t10-/m0/s1

AuxInfo 1/2/N:10,11,1,2,3,12,14,5,9,13,8,6,4,7,15,25,26,27,17,18,16,23,22,20,19,21,24/E:(1,2)(16,17,18)(26,27)/F:m/E:m/CRV:21+1,27-1/rA:41cCCCCCCCCCCCCCCCN+NNOOOOOO-FFFHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;;s6;;;;;s9;s8;s10s11s13;s8;d3s4s12;w5s6;s9s13;d4;d6;d7;d8;d9;s7;s15;s15;s15;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.5995,.495,0;3.4648,-.0063,0;.134,5.5104,0;0,4.0104,0;-1.866,6.5104,0;-2.866,5.5104,0;0,3.0104,0;-.866,5.5104,0;-1.866,5.5104,0;.634,6.3764,0;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;.634,4.6444,0;.866,4.5104,0;4.3316,.4925,0;-.2321,6.8764,0;1.5,5.8764,0;1.134,7.2425,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-2.366,6.5104,0;-1.366,6.5104,0;-1.866,7.0104,0;-2.866,6.0104,0;-2.866,5.0104,0;-3.366,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-.866,6.0104,0;-1.866,5.0104,0;-1.299,4.2604,0;

Duplicates CHEMBL104050_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104050_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104050_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104050_s0_t1.sdf

Formula	C₁₅H₁₄F₃N₃O₆
MW	389.29
InChIKey	QRNIRIXWGGITMT-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	9
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	0.76
logP	-0.1598
PSA	142.33
MR	88.9485
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.05169
PM7_Total_Energy_ev	-5755.72953
PM7_Electronic_Energy_ev	-40518.72059
PM7_Dipole_Debye	12.26709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-3.113
PM7_COSMO_Area_square_ang	349.13
PM7_COSMO_Volue_cubic_ang	417.59
PM7_Electron_Affinity_ev	3.113
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	5.808
PM7_Global_Hardness_ev	2.904
PM7_Global_Softness_ev	0.3443526170798898
PM7_Chemical_Potential_ev	-6.017
PM7_Electronigativity_ev	6.017
PM7_Back_Donation_Energy_ev	-0.726
PM7_Electrophilicity_ev	6.233520833333333
OPENEYE_Name	2-oxo-2-[(~{Z})-[2-oxo-1-[2-oxo-2-[[(1~{S})-3,3,3-trifluoro-1-isopropyl-2-oxo-propyl]amino]ethyl]pyridin-1-ium-3-ylidene]amino]acetate
SMILES	C1=CC(=NC(=O)C(=O)[O-])C(=O)[N+](=C1)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)N[C@H](C(=O)C(F)(F)F)C(C)C
InChI	1/C15H14F3N3O6/c1-7(2)10(11(23)15(16,17)18)20-9(22)6-21-5-3-4-8(13(21)25)19-12(24)14(26)27/h3-5,7,10H,6H2,1-2H3,(H-,20,22,26,27)/f/h20H
InChI_3D	1S/C15H15F3N3O6/c1-7(2)10(11(23)15(16,17)18)20-9(22)6-21-5-3-4-8(13(21)25)19-12(24)14(26)27/h3-5,7,10H,6H2,1-2H3,(H,20,22)(H,26,27)/b19-8-/t10-/m0/s1
AuxInfo	1/2/N:10,11,1,2,3,12,14,5,9,13,8,6,4,7,15,25,26,27,17,18,16,23,22,20,19,21,24/E:(1,2)(16,17,18)(26,27)/F:m/E:m/CRV:21+1,27-1/rA:41cCCCCCCCCCCCCCCCN+NNOOOOOO-FFFHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;;s6;;;;;s9;s8;s10s11s13;s8;d3s4s12;w5s6;s9s13;d4;d6;d7;d8;d9;s7;s15;s15;s15;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.5995,.495,0;3.4648,-.0063,0;.134,5.5104,0;0,4.0104,0;-1.866,6.5104,0;-2.866,5.5104,0;0,3.0104,0;-.866,5.5104,0;-1.866,5.5104,0;.634,6.3764,0;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;.634,4.6444,0;.866,4.5104,0;4.3316,.4925,0;-.2321,6.8764,0;1.5,5.8764,0;1.134,7.2425,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-2.366,6.5104,0;-1.366,6.5104,0;-1.866,7.0104,0;-2.866,6.0104,0;-2.866,5.0104,0;-3.366,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-.866,6.0104,0;-1.866,5.0104,0;-1.299,4.2604,0;
Duplicates	CHEMBL104050_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104050_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104050_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104050_s0_t1.sdf