CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193278_s0_t1 (2535762)

Formula C₁₈H₂₃FN₅O₄

MW 392.41

InChIKey FMDMBEIYOVLHMB-MHJNYMMUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 2.0718

PSA 121.83

MR 96.9029

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.20179

PM7_Total_Energy_ev -5087.97724

PM7_Electronic_Energy_ev -39387.16276

PM7_Dipole_Debye 6.34615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.675

PM7_LUMO_Energy_ev -6.749

PM7_COSMO_Area_square_ang 407.34

PM7_COSMO_Volue_cubic_ang 467.24

PM7_Electron_Affinity_ev 6.749

PM7_Ionization_Energy_ev 11.675

PM7_Energy_Gap_ev 4.926

PM7_Global_Hardness_ev 2.463

PM7_Global_Softness_ev 0.4060089321965083

PM7_Chemical_Potential_ev -9.212

PM7_Electronigativity_ev 9.212

PM7_Back_Donation_Energy_ev -0.61575

PM7_Electrophilicity_ev 17.227150629313844

OPENEYE_Name (2~{R})-~{N}-[(2~{Z})-2-[4-[(2-fluorophenoxy)methyl]triazol-1-ium-1-ylidene]ethyl]-2-(hydroxycarbamoyl)-4-methyl-pentanamide

SMILES c1ccc(c(c1)OCC2=C[N+](=CCNC(=O)C(C(=O)NO)CC(C)C)N=N2)F

Canonical_SMILES ONC(=O)[C@@H](C(=O)NC/C=n/1nnc(c1)COc1ccccc1F)CC(C)C

InChI 1/C18H22FN5O4/c1-12(2)9-14(18(26)22-27)17(25)20-7-8-24-10-13(21-23-24)11-28-16-6-4-3-5-15(16)19/h3-6,8,10,12,14H,7,9,11H2,1-2H3,(H2-,20,21,22,23,25,26,27)/p+1/fC18H23FN5O4/h20,22,27H/q+1

InChI_3D 1S/C18H23FN5O4/c1-12(2)9-14(18(26)22-27)17(25)20-7-8-24-10-13(21-23-24)11-28-16-6-4-3-5-15(16)19/h3-6,8,10,12,14,27H,7,9,11H2,1-2H3,(H,20,25)(H,22,26)/b24-8-/t14-/m1/s1

AuxInfo 1/6/N:11,12,2,1,4,3,16,15,14,7,13,18,8,17,6,5,9,10,28,22,19,23,20,21,24,25,26,27/E:(1,2)/F:m/E:m/CRV:24+1,25-1/rA:51cCCCCCCCCCCCCCCCCCCNNN+NNOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;;s8;;;s15;s9s10s14;s11s12s14;s8;d19;s7w15s20;s9s16;s10;d9;d10;s23;s5s13;s6;s1;s2;s3;s4;s7;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s18;s22;s23;s26;/rC:-3.4495,-3.1709,0;-3.8604,-2.2591,0;-2.4551,-3.2766,0;-3.2709,-1.445,0;-1.8656,-2.4625,0;-2.2705,-1.5425,0;;.3065,-.9518,0;2.5348,3.5934,0;2.8987,4.96,0;3.5374,1.8629,0;4.904,1.499,0;-.2823,-1.76,0;3.9013,3.2295,0;.8058,1.5908,0;1.671,2.0921,0;3.4,4.0948,0;4.4027,2.3642,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;2.5363,2.5934,0;3.3974,5.8268,0;1.668,4.0921,0;1.8987,4.9585,0;2.8961,6.6921,0;-.8712,-2.5683,0;-1.684,-.7325,0;-3.7427,-3.5758,0;-4.3578,-2.2084,0;-2.2516,-3.7334,0;-3.4764,-.9891,0;-.4756,.1543,0;3.2867,2.2956,0;3.7881,1.4303,0;3.1048,1.6123,0;4.4714,1.2483,0;5.3366,1.7496,0;5.1547,1.0664,0;.1218,-2.0545,0;-.6865,-1.4656,0;3.4687,2.9788,0;4.334,3.4802,0;.3724,1.8401,0;1.4204,2.5248,0;1.9217,1.6595,0;3.8327,4.3454,0;4.8353,2.6149,0;2.9697,2.3441,0;3.8974,5.8276,0;3.1454,7.1255,0;

Duplicates CHEMBL5193278_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193278_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193278_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193278_s0_t1.sdf

Formula	C₁₈H₂₃FN₅O₄
MW	392.41
InChIKey	FMDMBEIYOVLHMB-MHJNYMMUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	2.0718
PSA	121.83
MR	96.9029
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.20179
PM7_Total_Energy_ev	-5087.97724
PM7_Electronic_Energy_ev	-39387.16276
PM7_Dipole_Debye	6.34615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.675
PM7_LUMO_Energy_ev	-6.749
PM7_COSMO_Area_square_ang	407.34
PM7_COSMO_Volue_cubic_ang	467.24
PM7_Electron_Affinity_ev	6.749
PM7_Ionization_Energy_ev	11.675
PM7_Energy_Gap_ev	4.926
PM7_Global_Hardness_ev	2.463
PM7_Global_Softness_ev	0.4060089321965083
PM7_Chemical_Potential_ev	-9.212
PM7_Electronigativity_ev	9.212
PM7_Back_Donation_Energy_ev	-0.61575
PM7_Electrophilicity_ev	17.227150629313844
OPENEYE_Name	(2~{R})-~{N}-[(2~{Z})-2-[4-[(2-fluorophenoxy)methyl]triazol-1-ium-1-ylidene]ethyl]-2-(hydroxycarbamoyl)-4-methyl-pentanamide
SMILES	c1ccc(c(c1)OCC2=C[N+](=CCNC(=O)C(C(=O)NO)CC(C)C)N=N2)F
Canonical_SMILES	ONC(=O)[C@@H](C(=O)NC/C=n/1nnc(c1)COc1ccccc1F)CC(C)C
InChI	1/C18H22FN5O4/c1-12(2)9-14(18(26)22-27)17(25)20-7-8-24-10-13(21-23-24)11-28-16-6-4-3-5-15(16)19/h3-6,8,10,12,14H,7,9,11H2,1-2H3,(H2-,20,21,22,23,25,26,27)/p+1/fC18H23FN5O4/h20,22,27H/q+1
InChI_3D	1S/C18H23FN5O4/c1-12(2)9-14(18(26)22-27)17(25)20-7-8-24-10-13(21-23-24)11-28-16-6-4-3-5-15(16)19/h3-6,8,10,12,14,27H,7,9,11H2,1-2H3,(H,20,25)(H,22,26)/b24-8-/t14-/m1/s1
AuxInfo	1/6/N:11,12,2,1,4,3,16,15,14,7,13,18,8,17,6,5,9,10,28,22,19,23,20,21,24,25,26,27/E:(1,2)/F:m/E:m/CRV:24+1,25-1/rA:51cCCCCCCCCCCCCCCCCCCNNN+NNOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;;s8;;;s15;s9s10s14;s11s12s14;s8;d19;s7w15s20;s9s16;s10;d9;d10;s23;s5s13;s6;s1;s2;s3;s4;s7;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s18;s22;s23;s26;/rC:-3.4495,-3.1709,0;-3.8604,-2.2591,0;-2.4551,-3.2766,0;-3.2709,-1.445,0;-1.8656,-2.4625,0;-2.2705,-1.5425,0;;.3065,-.9518,0;2.5348,3.5934,0;2.8987,4.96,0;3.5374,1.8629,0;4.904,1.499,0;-.2823,-1.76,0;3.9013,3.2295,0;.8058,1.5908,0;1.671,2.0921,0;3.4,4.0948,0;4.4027,2.3642,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;2.5363,2.5934,0;3.3974,5.8268,0;1.668,4.0921,0;1.8987,4.9585,0;2.8961,6.6921,0;-.8712,-2.5683,0;-1.684,-.7325,0;-3.7427,-3.5758,0;-4.3578,-2.2084,0;-2.2516,-3.7334,0;-3.4764,-.9891,0;-.4756,.1543,0;3.2867,2.2956,0;3.7881,1.4303,0;3.1048,1.6123,0;4.4714,1.2483,0;5.3366,1.7496,0;5.1547,1.0664,0;.1218,-2.0545,0;-.6865,-1.4656,0;3.4687,2.9788,0;4.334,3.4802,0;.3724,1.8401,0;1.4204,2.5248,0;1.9217,1.6595,0;3.8327,4.3454,0;4.8353,2.6149,0;2.9697,2.3441,0;3.8974,5.8276,0;3.1454,7.1255,0;
Duplicates	CHEMBL5193278_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193278_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193278_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193278_s0_t1.sdf