CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104840_p7 (5040)

Formula C₉H₁₈FN₄O₃

MW 249.27

InChIKey ICBITUNBPFPNOX-WYNUKRLZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.29

logP -2.4792

PSA 124.92

MR 60.5537

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.02961

PM7_Total_Energy_ev -3437.35276

PM7_Electronic_Energy_ev -22591.68569

PM7_Dipole_Debye 8.56189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.014

PM7_LUMO_Energy_ev -4.543

PM7_COSMO_Area_square_ang 250.14

PM7_COSMO_Volue_cubic_ang 288.2

PM7_Electron_Affinity_ev 4.543

PM7_Ionization_Energy_ev 12.014

PM7_Energy_Gap_ev 7.471

PM7_Global_Hardness_ev 3.7355

PM7_Global_Softness_ev 0.26770178021683844

PM7_Chemical_Potential_ev -8.2785

PM7_Electronigativity_ev 8.2785

PM7_Back_Donation_Energy_ev -0.933875

PM7_Electrophilicity_ev 9.173278309463258

OPENEYE_Name 2-[[[(~{E},3~{S})-3,6-bis(azaniumyl)-5-fluoro-hex-4-enoyl]amino]-methyl-amino]acetate

SMILES C(=C(C[NH3+])F)C(CC(=O)NN(C)CC(=O)[O-])[NH3+]

Canonical_SMILES CN(NC(=O)C[C@H]([NH3+])/C=C(C[NH3+])/F)CC(=O)O

InChI 1/C9H17FN4O3/c1-14(5-9(16)17)13-8(15)3-7(12)2-6(10)4-11/h2,7H,3-5,11-12H2,1H3,(H,13,15)(H,16,17)/p+1/fC9H18FN4O3/h11-13H/q+1

InChI_3D 1S/C9H17FN4O3/c1-14(5-9(16)17)13-8(15)3-7(12)2-6(10)4-11/h2,7H,3-5,11-12H2,1H3,(H,13,15)(H,16,17)/p+2/b6-2+/t7-/m1/s1

AuxInfo 1/1/N:5,1,7,6,8,2,9,3,4,17,10,11,12,13,14,15,16/E:(16,17)/F:m/E:m/rA:35cCCCCCCCCCN+N+NNOOO-FHHHHHHHHHHHHHHHHHH/rB:w1;;;;s2;s3;s4;s1s7;s6;s9;s3;s5s8s12;d3;d4;s4;s2;s1;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s10;s11;/rC:;-.5,-.866,0;1.2321,1.866,0;3.8301,2.366,0;2.0981,4.366,0;0,-1.7321,0;.366,1.366,0;2.9641,2.866,0;-.5,.866,0;.5,-2.5981,0;-1.366,.366,0;1.2321,2.866,0;2.0981,3.366,0;2.0981,1.366,0;3.8301,1.366,0;4.6962,2.866,0;-1.5,-.866,0;.5,0,0;1.5981,4.366,0;2.0981,4.866,0;2.5981,4.366,0;-.433,-1.9821,0;.433,-1.4821,0;.116,1.799,0;.616,.933,0;2.7141,2.433,0;3.2141,3.299,0;-.75,1.299,0;.067,-2.8481,0;.933,-2.3481,0;-1.616,.799,0;-1.116,-.067,0;.799,3.116,0;.75,-3.0311,0;-1.799,.116,0;

Duplicates CHEMBL104840_p7;CHEMBL107385_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104840_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104840_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104840_p7.sdf

Formula	C₉H₁₈FN₄O₃
MW	249.27
InChIKey	ICBITUNBPFPNOX-WYNUKRLZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.29
logP	-2.4792
PSA	124.92
MR	60.5537
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.02961
PM7_Total_Energy_ev	-3437.35276
PM7_Electronic_Energy_ev	-22591.68569
PM7_Dipole_Debye	8.56189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.014
PM7_LUMO_Energy_ev	-4.543
PM7_COSMO_Area_square_ang	250.14
PM7_COSMO_Volue_cubic_ang	288.2
PM7_Electron_Affinity_ev	4.543
PM7_Ionization_Energy_ev	12.014
PM7_Energy_Gap_ev	7.471
PM7_Global_Hardness_ev	3.7355
PM7_Global_Softness_ev	0.26770178021683844
PM7_Chemical_Potential_ev	-8.2785
PM7_Electronigativity_ev	8.2785
PM7_Back_Donation_Energy_ev	-0.933875
PM7_Electrophilicity_ev	9.173278309463258
OPENEYE_Name	2-[[[(~{E},3~{S})-3,6-bis(azaniumyl)-5-fluoro-hex-4-enoyl]amino]-methyl-amino]acetate
SMILES	C(=C(C[NH3+])F)C(CC(=O)NN(C)CC(=O)[O-])[NH3+]
Canonical_SMILES	CN(NC(=O)C[C@H]([NH3+])/C=C(C[NH3+])/F)CC(=O)O
InChI	1/C9H17FN4O3/c1-14(5-9(16)17)13-8(15)3-7(12)2-6(10)4-11/h2,7H,3-5,11-12H2,1H3,(H,13,15)(H,16,17)/p+1/fC9H18FN4O3/h11-13H/q+1
InChI_3D	1S/C9H17FN4O3/c1-14(5-9(16)17)13-8(15)3-7(12)2-6(10)4-11/h2,7H,3-5,11-12H2,1H3,(H,13,15)(H,16,17)/p+2/b6-2+/t7-/m1/s1
AuxInfo	1/1/N:5,1,7,6,8,2,9,3,4,17,10,11,12,13,14,15,16/E:(16,17)/F:m/E:m/rA:35cCCCCCCCCCN+N+NNOOO-FHHHHHHHHHHHHHHHHHH/rB:w1;;;;s2;s3;s4;s1s7;s6;s9;s3;s5s8s12;d3;d4;s4;s2;s1;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s10;s11;/rC:;-.5,-.866,0;1.2321,1.866,0;3.8301,2.366,0;2.0981,4.366,0;0,-1.7321,0;.366,1.366,0;2.9641,2.866,0;-.5,.866,0;.5,-2.5981,0;-1.366,.366,0;1.2321,2.866,0;2.0981,3.366,0;2.0981,1.366,0;3.8301,1.366,0;4.6962,2.866,0;-1.5,-.866,0;.5,0,0;1.5981,4.366,0;2.0981,4.866,0;2.5981,4.366,0;-.433,-1.9821,0;.433,-1.4821,0;.116,1.799,0;.616,.933,0;2.7141,2.433,0;3.2141,3.299,0;-.75,1.299,0;.067,-2.8481,0;.933,-2.3481,0;-1.616,.799,0;-1.116,-.067,0;.799,3.116,0;.75,-3.0311,0;-1.799,.116,0;
Duplicates	CHEMBL104840_p7;CHEMBL107385_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104840_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104840_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104840_p7.sdf