CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199053_p0_t0 (2541995)

Formula C₁₇H₁₃FN₄O₃

MW 340.31

InChIKey DZSXRXQJENEKRI-UYBDAZJANA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 3.8743

PSA 96.58

MR 90.3387

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.50066

PM7_Total_Energy_ev -4355.42771

PM7_Electronic_Energy_ev -30134.51694

PM7_Dipole_Debye 8.4968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev -1.199

PM7_COSMO_Area_square_ang 339.55

PM7_COSMO_Volue_cubic_ang 380.05

PM7_Electron_Affinity_ev 1.199

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 7.772

PM7_Global_Hardness_ev 3.886

PM7_Global_Softness_ev 0.2573340195573855

PM7_Chemical_Potential_ev -5.085

PM7_Electronigativity_ev 5.085

PM7_Back_Donation_Energy_ev -0.9715

PM7_Electrophilicity_ev 3.3269718219248583

OPENEYE_Name 4-fluoro-~{N}-[1-methyl-5-(2-nitrophenyl)imidazol-2-yl]benzamide

SMILES c1ccc(c(c1)c2cnc(n2C)NC(=O)c3ccc(cc3)F)[N+](=O)[O-]

Canonical_SMILES Fc1ccc(cc1)C(=O)Nc1ncc(n1C)c1ccccc1[N](=O)O

InChI 1/C17H13FN4O3/c1-21-15(13-4-2-3-5-14(13)22(24)25)10-19-17(21)20-16(23)11-6-8-12(18)9-7-11/h2-10H,1H3,(H,19,20,23)/f/h20H

InChI_3D 1S/C17H14FN4O3/c1-21-15(13-4-2-3-5-14(13)22(24)25)10-19-17(21)20-16(23)11-6-8-12(18)9-7-11/h2-10H,1H3,(H,24,25)(H,19,20,23)

AuxInfo 1/1/N:17,1,2,3,6,4,5,7,8,9,11,13,10,12,14,16,15,25,18,20,19,21,23,22,24/E:(6,7)(8,9)(24,25)/F:m/E:m/CRV:22.5/rA:38nCCCCCCCCCCCCCCCCCNNNN+O-OOFHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d6s10;s7d8;d9s10;;s11;;s9d15;s14s15s17;s15s16;s12;s21;d16;d21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s20;/rC:-3.1287,2.7845,0;-3.8755,2.1194,0;-2.1775,2.4758,0;4.6986,.225,0;4.1647,1.8758,0;-3.6691,1.1357,0;5.655,.5344,0;5.1211,2.1852,0;;-1.9711,1.492,0;3.9583,.8973,0;-2.7158,.817,0;5.8711,1.516,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-2.5104,-.1617,0;-3.2552,-.8289,0;2.7976,-.3883,0;-1.5601,-.4732,0;6.8226,1.8238,0;-3.2314,3.2739,0;-4.3504,2.2759,0;-1.8056,2.81,0;4.5933,-.2638,0;3.7931,2.2103,0;-4.0425,.8032,0;6.0252,.1982,0;5.2242,2.6744,0;-.2944,-.4041,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.3692,1.7486,0;

Duplicates CHEMBL5199053_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199053_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199053_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199053_p0_t0.sdf

Formula	C₁₇H₁₃FN₄O₃
MW	340.31
InChIKey	DZSXRXQJENEKRI-UYBDAZJANA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	3.8743
PSA	96.58
MR	90.3387
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.50066
PM7_Total_Energy_ev	-4355.42771
PM7_Electronic_Energy_ev	-30134.51694
PM7_Dipole_Debye	8.4968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	-1.199
PM7_COSMO_Area_square_ang	339.55
PM7_COSMO_Volue_cubic_ang	380.05
PM7_Electron_Affinity_ev	1.199
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	7.772
PM7_Global_Hardness_ev	3.886
PM7_Global_Softness_ev	0.2573340195573855
PM7_Chemical_Potential_ev	-5.085
PM7_Electronigativity_ev	5.085
PM7_Back_Donation_Energy_ev	-0.9715
PM7_Electrophilicity_ev	3.3269718219248583
OPENEYE_Name	4-fluoro-~{N}-[1-methyl-5-(2-nitrophenyl)imidazol-2-yl]benzamide
SMILES	c1ccc(c(c1)c2cnc(n2C)NC(=O)c3ccc(cc3)F)[N+](=O)[O-]
Canonical_SMILES	Fc1ccc(cc1)C(=O)Nc1ncc(n1C)c1ccccc1[N](=O)O
InChI	1/C17H13FN4O3/c1-21-15(13-4-2-3-5-14(13)22(24)25)10-19-17(21)20-16(23)11-6-8-12(18)9-7-11/h2-10H,1H3,(H,19,20,23)/f/h20H
InChI_3D	1S/C17H14FN4O3/c1-21-15(13-4-2-3-5-14(13)22(24)25)10-19-17(21)20-16(23)11-6-8-12(18)9-7-11/h2-10H,1H3,(H,24,25)(H,19,20,23)
AuxInfo	1/1/N:17,1,2,3,6,4,5,7,8,9,11,13,10,12,14,16,15,25,18,20,19,21,23,22,24/E:(6,7)(8,9)(24,25)/F:m/E:m/CRV:22.5/rA:38nCCCCCCCCCCCCCCCCCNNNN+O-OOFHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d6s10;s7d8;d9s10;;s11;;s9d15;s14s15s17;s15s16;s12;s21;d16;d21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s20;/rC:-3.1287,2.7845,0;-3.8755,2.1194,0;-2.1775,2.4758,0;4.6986,.225,0;4.1647,1.8758,0;-3.6691,1.1357,0;5.655,.5344,0;5.1211,2.1852,0;;-1.9711,1.492,0;3.9583,.8973,0;-2.7158,.817,0;5.8711,1.516,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-2.5104,-.1617,0;-3.2552,-.8289,0;2.7976,-.3883,0;-1.5601,-.4732,0;6.8226,1.8238,0;-3.2314,3.2739,0;-4.3504,2.2759,0;-1.8056,2.81,0;4.5933,-.2638,0;3.7931,2.2103,0;-4.0425,.8032,0;6.0252,.1982,0;5.2242,2.6744,0;-.2944,-.4041,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.3692,1.7486,0;
Duplicates	CHEMBL5199053_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199053_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199053_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199053_p0_t0.sdf