CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199053_p0_t1 (2541996)

Formula C₁₇H₁₄FN₄O₃

MW 341.32

InChIKey DZSXRXQJENEKRI-JITJKUABNA-O

Entry_Date 2023-10-01

Net_Charge 1

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 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 4.1971

PSA 95.64

MR 92.8819

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.25309

PM7_Total_Energy_ev -4362.8571

PM7_Electronic_Energy_ev -30748.90286

PM7_Dipole_Debye 6.89016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.119

PM7_LUMO_Energy_ev -4.431

PM7_COSMO_Area_square_ang 337

PM7_COSMO_Volue_cubic_ang 380.55

PM7_Electron_Affinity_ev 4.431

PM7_Ionization_Energy_ev 13.119

PM7_Energy_Gap_ev 8.688

PM7_Global_Hardness_ev 4.344

PM7_Global_Softness_ev 0.2302025782688766

PM7_Chemical_Potential_ev -8.775

PM7_Electronigativity_ev 8.775

PM7_Back_Donation_Energy_ev -1.086

PM7_Electrophilicity_ev 8.862871201657459

OPENEYE_Name 4-fluoro-~{N}-[1-methyl-5-(2-nitrophenyl)imidazol-3-ium-2-yl]benzamide

SMILES c1ccc(c(c1)c2c[nH+]c(n2C)NC(=O)c3ccc(cc3)F)N(=O)=O

Canonical_SMILES Fc1ccc(cc1)C(=O)Nc1[nH]cc(n1C)c1ccccc1N(=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)/p+1/fC17H14FN4O3/h19-20H/q+1

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/h2-10,19H,1H3,(H,20,23)

AuxInfo 1/1/N:17,1,2,3,6,4,5,7,8,9,11,13,10,12,14,16,15,25,19,20,18,21,22,23,24/E:(6,7)(8,9)(24,25)/F:m/E:m/CRV:22.5/rA:39nCCCCCCCCCCCCCCCCCNN+NNOOOFHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d6s10;s7d8;d9s10;;s11;;s14s15s17;s9d15;s15s16;s12;d16;d21;d21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s19;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;.5007,1.5426,0;1.0014,0,0;2.2646,1.2597,0;-2.5104,-.1617,0;2.7976,-.3883,0;-3.2552,-.8289,0;-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;1.2948,-.4048,0;2.3692,1.7486,0;

Duplicates CHEMBL5199053_p0_t1;CHEMBL5199053_p7_t0;CHEMBL5199053_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199053_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199053_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199053_p0_t1.sdf

Formula	C₁₇H₁₄FN₄O₃
MW	341.32
InChIKey	DZSXRXQJENEKRI-JITJKUABNA-O
Entry_Date	2023-10-01
Net_Charge	1
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	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	4.1971
PSA	95.64
MR	92.8819
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.25309
PM7_Total_Energy_ev	-4362.8571
PM7_Electronic_Energy_ev	-30748.90286
PM7_Dipole_Debye	6.89016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.119
PM7_LUMO_Energy_ev	-4.431
PM7_COSMO_Area_square_ang	337
PM7_COSMO_Volue_cubic_ang	380.55
PM7_Electron_Affinity_ev	4.431
PM7_Ionization_Energy_ev	13.119
PM7_Energy_Gap_ev	8.688
PM7_Global_Hardness_ev	4.344
PM7_Global_Softness_ev	0.2302025782688766
PM7_Chemical_Potential_ev	-8.775
PM7_Electronigativity_ev	8.775
PM7_Back_Donation_Energy_ev	-1.086
PM7_Electrophilicity_ev	8.862871201657459
OPENEYE_Name	4-fluoro-~{N}-[1-methyl-5-(2-nitrophenyl)imidazol-3-ium-2-yl]benzamide
SMILES	c1ccc(c(c1)c2c[nH+]c(n2C)NC(=O)c3ccc(cc3)F)N(=O)=O
Canonical_SMILES	Fc1ccc(cc1)C(=O)Nc1[nH]cc(n1C)c1ccccc1N(=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)/p+1/fC17H14FN4O3/h19-20H/q+1
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/h2-10,19H,1H3,(H,20,23)
AuxInfo	1/1/N:17,1,2,3,6,4,5,7,8,9,11,13,10,12,14,16,15,25,19,20,18,21,22,23,24/E:(6,7)(8,9)(24,25)/F:m/E:m/CRV:22.5/rA:39nCCCCCCCCCCCCCCCCCNN+NNOOOFHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d6s10;s7d8;d9s10;;s11;;s14s15s17;s9d15;s15s16;s12;d16;d21;d21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s19;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;.5007,1.5426,0;1.0014,0,0;2.2646,1.2597,0;-2.5104,-.1617,0;2.7976,-.3883,0;-3.2552,-.8289,0;-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;1.2948,-.4048,0;2.3692,1.7486,0;
Duplicates	CHEMBL5199053_p0_t1;CHEMBL5199053_p7_t0;CHEMBL5199053_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199053_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199053_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199053_p0_t1.sdf