CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193514_p7 (2536018)

Formula C₁₇H₁₅FN₃O₂

MW 312.32

InChIKey QUXXINGRQXPALX-GCNQVWMONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 3.7639

PSA 69.91

MR 85.6506

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.65992

PM7_Total_Energy_ev -3897.78239

PM7_Electronic_Energy_ev -25702.18202

PM7_Dipole_Debye 5.52609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.822

PM7_LUMO_Energy_ev -4.365

PM7_COSMO_Area_square_ang 332.84

PM7_COSMO_Volue_cubic_ang 355.86

PM7_Electron_Affinity_ev 4.365

PM7_Ionization_Energy_ev 11.822

PM7_Energy_Gap_ev 7.457

PM7_Global_Hardness_ev 3.7285

PM7_Global_Softness_ev 0.2682043717312592

PM7_Chemical_Potential_ev -8.0935

PM7_Electronigativity_ev 8.0935

PM7_Back_Donation_Energy_ev -0.932125

PM7_Electrophilicity_ev 8.78432912028966

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

SMILES c1cc(ccc1c2c[nH+]c([nH]2)NC(=O)c3ccc(cc3)F)OC

Canonical_SMILES COc1ccc(cc1)c1c[nH]c([nH]1)NC(=O)c1ccc(cc1)F

InChI 1/C17H14FN3O2/c1-23-14-8-4-11(5-9-14)15-10-19-17(20-15)21-16(22)12-2-6-13(18)7-3-12/h2-10H,1H3,(H2,19,20,21,22)/p+1/fC17H15FN3O2/h19-21H/q+1

InChI_3D 1S/C17H15FN3O2/c1-23-14-8-4-11(5-9-14)15-10-19-17(20-15)21-16(22)12-2-6-13(18)7-3-12/h2-10,19-20H,1H3,(H,21,22)

AuxInfo 1/1/N:17,3,4,1,2,7,8,5,6,9,10,11,13,12,14,16,15,23,18,19,20,21,22/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCN+NNOOFHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9s10;;s11;;s9d15;s14s15;s15s16;d16;s12s17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s19;s20;s18;/rC:-1.9986,.589,0;-1.4631,2.2392,0;3.6316,3.5238,0;4.1656,1.873,0;-2.9548,.8992,0;-2.4193,2.5495,0;4.588,3.8331,0;5.122,2.1823,0;;-1.2577,1.2606,0;3.4252,2.5453,0;-3.1699,1.8811,0;5.3381,3.164,0;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;-4.864,1.5203,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;1.7315,2.9076,0;-4.1211,2.1897,0;6.2895,3.4717,0;-1.8938,.1001,0;-1.0912,2.5734,0;3.26,3.8583,0;4.0603,1.3842,0;-3.3252,.5634,0;-2.522,3.0388,0;4.6912,4.3224,0;5.4921,1.8462,0;-.2944,-.4041,0;-5.1987,1.8917,0;-4.5293,1.1489,0;-5.2354,1.1856,0;.4999,2.0426,0;2.6357,.9246,0;1.2948,-.4048,0;

Duplicates CHEMBL5193514_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193514_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193514_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193514_p7.sdf

Formula	C₁₇H₁₅FN₃O₂
MW	312.32
InChIKey	QUXXINGRQXPALX-GCNQVWMONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	3.7639
PSA	69.91
MR	85.6506
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.65992
PM7_Total_Energy_ev	-3897.78239
PM7_Electronic_Energy_ev	-25702.18202
PM7_Dipole_Debye	5.52609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.822
PM7_LUMO_Energy_ev	-4.365
PM7_COSMO_Area_square_ang	332.84
PM7_COSMO_Volue_cubic_ang	355.86
PM7_Electron_Affinity_ev	4.365
PM7_Ionization_Energy_ev	11.822
PM7_Energy_Gap_ev	7.457
PM7_Global_Hardness_ev	3.7285
PM7_Global_Softness_ev	0.2682043717312592
PM7_Chemical_Potential_ev	-8.0935
PM7_Electronigativity_ev	8.0935
PM7_Back_Donation_Energy_ev	-0.932125
PM7_Electrophilicity_ev	8.78432912028966
OPENEYE_Name	4-fluoro-~{N}-[5-(4-methoxyphenyl)-1~{H}-imidazol-3-ium-2-yl]benzamide
SMILES	c1cc(ccc1c2c[nH+]c([nH]2)NC(=O)c3ccc(cc3)F)OC
Canonical_SMILES	COc1ccc(cc1)c1c[nH]c([nH]1)NC(=O)c1ccc(cc1)F
InChI	1/C17H14FN3O2/c1-23-14-8-4-11(5-9-14)15-10-19-17(20-15)21-16(22)12-2-6-13(18)7-3-12/h2-10H,1H3,(H2,19,20,21,22)/p+1/fC17H15FN3O2/h19-21H/q+1
InChI_3D	1S/C17H15FN3O2/c1-23-14-8-4-11(5-9-14)15-10-19-17(20-15)21-16(22)12-2-6-13(18)7-3-12/h2-10,19-20H,1H3,(H,21,22)
AuxInfo	1/1/N:17,3,4,1,2,7,8,5,6,9,10,11,13,12,14,16,15,23,18,19,20,21,22/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCN+NNOOFHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9s10;;s11;;s9d15;s14s15;s15s16;d16;s12s17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s19;s20;s18;/rC:-1.9986,.589,0;-1.4631,2.2392,0;3.6316,3.5238,0;4.1656,1.873,0;-2.9548,.8992,0;-2.4193,2.5495,0;4.588,3.8331,0;5.122,2.1823,0;;-1.2577,1.2606,0;3.4252,2.5453,0;-3.1699,1.8811,0;5.3381,3.164,0;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;-4.864,1.5203,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;1.7315,2.9076,0;-4.1211,2.1897,0;6.2895,3.4717,0;-1.8938,.1001,0;-1.0912,2.5734,0;3.26,3.8583,0;4.0603,1.3842,0;-3.3252,.5634,0;-2.522,3.0388,0;4.6912,4.3224,0;5.4921,1.8462,0;-.2944,-.4041,0;-5.1987,1.8917,0;-4.5293,1.1489,0;-5.2354,1.1856,0;.4999,2.0426,0;2.6357,.9246,0;1.2948,-.4048,0;
Duplicates	CHEMBL5193514_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193514_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193514_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193514_p7.sdf