CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104840_p0 (5039)

Formula C₉H₁₇FN₄O₃

MW 248.26

InChIKey ICBITUNBPFPNOX-JHVZOGCYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.66

logP 0.355

PSA 121.68

MR 58.0383

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.62933

PM7_Total_Energy_ev -3430.35514

PM7_Electronic_Energy_ev -21964.18681

PM7_Dipole_Debye 7.7838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev 0.206

PM7_COSMO_Area_square_ang 256.31

PM7_COSMO_Volue_cubic_ang 300.31

PM7_Electron_Affinity_ev -0.206

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 9.481

PM7_Global_Hardness_ev 4.7405

PM7_Global_Softness_ev 0.21094821221390148

PM7_Chemical_Potential_ev -4.5345

PM7_Electronigativity_ev 4.5345

PM7_Back_Donation_Energy_ev -1.185125

PM7_Electrophilicity_ev 2.1687258991667546

OPENEYE_Name 2-[[[(~{E},3~{S})-3,6-diamino-5-fluoro-hex-4-enoyl]amino]-methyl-amino]acetic acid

SMILES C(=C(CN)F)C(CC(=O)NN(C)CC(=O)O)N

Canonical_SMILES CN(NC(=O)C[C@@H](/C=C(CN)/F)N)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)/f/h13,16H

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)/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:5,1,7,6,8,2,9,3,4,17,10,11,12,13,14,16,15/rA:34cCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHH/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;s16;/rC:;-.5,-.866,0;-1.5,2.5981,0;-2,5.1962,0;-4,3.4641,0;0,-1.7321,0;-1,1.7321,0;-2.5,4.3301,0;-.5,.866,0;.5,-2.5981,0;.366,1.366,0;-2.5,2.5981,0;-3,3.4641,0;-1,3.4641,0;-1,5.1962,0;-2.5,6.0622,0;-1.5,-.866,0;.5,0,0;-4,2.9641,0;-4,3.9641,0;-4.5,3.4641,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-2.067,4.0801,0;-2.933,4.5801,0;-.933,.616,0;.25,-3.0311,0;1,-2.5981,0;.799,1.116,0;.366,1.866,0;-2.75,2.1651,0;-2.25,6.4952,0;

Duplicates CHEMBL104840_p0;CHEMBL107385_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104840_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104840_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104840_p0.sdf

Formula	C₉H₁₇FN₄O₃
MW	248.26
InChIKey	ICBITUNBPFPNOX-JHVZOGCYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.66
logP	0.355
PSA	121.68
MR	58.0383
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.62933
PM7_Total_Energy_ev	-3430.35514
PM7_Electronic_Energy_ev	-21964.18681
PM7_Dipole_Debye	7.7838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	0.206
PM7_COSMO_Area_square_ang	256.31
PM7_COSMO_Volue_cubic_ang	300.31
PM7_Electron_Affinity_ev	-0.206
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	9.481
PM7_Global_Hardness_ev	4.7405
PM7_Global_Softness_ev	0.21094821221390148
PM7_Chemical_Potential_ev	-4.5345
PM7_Electronigativity_ev	4.5345
PM7_Back_Donation_Energy_ev	-1.185125
PM7_Electrophilicity_ev	2.1687258991667546
OPENEYE_Name	2-[[[(~{E},3~{S})-3,6-diamino-5-fluoro-hex-4-enoyl]amino]-methyl-amino]acetic acid
SMILES	C(=C(CN)F)C(CC(=O)NN(C)CC(=O)O)N
Canonical_SMILES	CN(NC(=O)C[C@@H](/C=C(CN)/F)N)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)/f/h13,16H
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)/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:5,1,7,6,8,2,9,3,4,17,10,11,12,13,14,16,15/rA:34cCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHH/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;s16;/rC:;-.5,-.866,0;-1.5,2.5981,0;-2,5.1962,0;-4,3.4641,0;0,-1.7321,0;-1,1.7321,0;-2.5,4.3301,0;-.5,.866,0;.5,-2.5981,0;.366,1.366,0;-2.5,2.5981,0;-3,3.4641,0;-1,3.4641,0;-1,5.1962,0;-2.5,6.0622,0;-1.5,-.866,0;.5,0,0;-4,2.9641,0;-4,3.9641,0;-4.5,3.4641,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-2.067,4.0801,0;-2.933,4.5801,0;-.933,.616,0;.25,-3.0311,0;1,-2.5981,0;.799,1.116,0;.366,1.866,0;-2.75,2.1651,0;-2.25,6.4952,0;
Duplicates	CHEMBL104840_p0;CHEMBL107385_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104840_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104840_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104840_p0.sdf