CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188814_p7 (2530810)

Formula C₂₂H₂₃FN₃O₂

MW 380.44

InChIKey RAZRDHITPBJXSI-CEBIJZNDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.34

logP 5.3524

PSA 59.05

MR 107.666

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.89117

PM7_Total_Energy_ev -4620.6182

PM7_Electronic_Energy_ev -37148.67833

PM7_Dipole_Debye 2.50171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.823

PM7_LUMO_Energy_ev -4.103

PM7_COSMO_Area_square_ang 390.94

PM7_COSMO_Volue_cubic_ang 451.8

PM7_Electron_Affinity_ev 4.103

PM7_Ionization_Energy_ev 11.823

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -7.963

PM7_Electronigativity_ev 7.963

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 8.213648834196892

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

SMILES c1cc(ccc1c2c[nH+]c(n2C3CCCC3)NC(=O)c4ccc(cc4)F)OC

Canonical_SMILES COc1ccc(cc1)c1c[nH]c(n1C1CCCC1)NC(=O)c1ccc(cc1)F

InChI 1/C22H22FN3O2/c1-28-19-12-8-15(9-13-19)20-14-24-22(26(20)18-4-2-3-5-18)25-21(27)16-6-10-17(23)11-7-16/h6-14,18H,2-5H2,1H3,(H,24,25,27)/p+1/fC22H23FN3O2/h24-25H/q+1

InChI_3D 1S/C22H23FN3O2/c1-28-19-12-8-15(9-13-19)20-14-24-22(26(20)18-4-2-3-5-18)25-21(27)16-6-10-17(23)11-7-16/h6-14,18,24H,2-5H2,1H3,(H,25,27)

AuxInfo 1/1/N:22,17,18,19,20,3,4,1,2,7,8,5,6,9,10,11,13,21,12,14,16,15,28,23,25,24,26,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCN+NNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9s10;;s11;;s17;s17;s18;s19s20;;s9d15;s14s15s21;s15s16;d16;s12s22;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s25;s23;/rC:-1.9986,.589,0;-1.4631,2.2392,0;4.6986,.225,0;4.1647,1.8758,0;-2.9548,.8992,0;-2.4193,2.5495,0;5.655,.5344,0;5.1211,2.1852,0;;-1.2577,1.2606,0;3.9583,.8973,0;-3.1699,1.8811,0;5.8711,1.516,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;1.8979,4.1033,0;1.1536,4.7736,0;1.4925,3.1876,0;.2846,4.2698,0;.498,3.2926,0;-4.864,1.5203,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.7976,-.3883,0;-4.1211,2.1897,0;6.8226,1.8238,0;-1.8938,.1001,0;-1.0912,2.5734,0;4.5933,-.2638,0;3.7931,2.2103,0;-3.3252,.5634,0;-2.522,3.0388,0;6.0252,.1982,0;5.2242,2.6744,0;-.2944,-.4041,0;2.1915,4.508,0;2.3312,3.8539,0;.8592,5.1778,0;1.525,5.1083,0;1.9682,3.0337,0;1.3888,2.6985,0;-.1903,4.1133,0;.0798,4.726,0;.001,3.2386,0;-5.1987,1.8917,0;-4.5293,1.1489,0;-5.2354,1.1856,0;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates CHEMBL5188814_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188814_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188814_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188814_p7.sdf

Formula	C₂₂H₂₃FN₃O₂
MW	380.44
InChIKey	RAZRDHITPBJXSI-CEBIJZNDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.34
logP	5.3524
PSA	59.05
MR	107.666
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.89117
PM7_Total_Energy_ev	-4620.6182
PM7_Electronic_Energy_ev	-37148.67833
PM7_Dipole_Debye	2.50171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.823
PM7_LUMO_Energy_ev	-4.103
PM7_COSMO_Area_square_ang	390.94
PM7_COSMO_Volue_cubic_ang	451.8
PM7_Electron_Affinity_ev	4.103
PM7_Ionization_Energy_ev	11.823
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-7.963
PM7_Electronigativity_ev	7.963
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	8.213648834196892
OPENEYE_Name	~{N}-[1-cyclopentyl-5-(4-methoxyphenyl)imidazol-3-ium-2-yl]-4-fluoro-benzamide
SMILES	c1cc(ccc1c2c[nH+]c(n2C3CCCC3)NC(=O)c4ccc(cc4)F)OC
Canonical_SMILES	COc1ccc(cc1)c1c[nH]c(n1C1CCCC1)NC(=O)c1ccc(cc1)F
InChI	1/C22H22FN3O2/c1-28-19-12-8-15(9-13-19)20-14-24-22(26(20)18-4-2-3-5-18)25-21(27)16-6-10-17(23)11-7-16/h6-14,18H,2-5H2,1H3,(H,24,25,27)/p+1/fC22H23FN3O2/h24-25H/q+1
InChI_3D	1S/C22H23FN3O2/c1-28-19-12-8-15(9-13-19)20-14-24-22(26(20)18-4-2-3-5-18)25-21(27)16-6-10-17(23)11-7-16/h6-14,18,24H,2-5H2,1H3,(H,25,27)
AuxInfo	1/1/N:22,17,18,19,20,3,4,1,2,7,8,5,6,9,10,11,13,21,12,14,16,15,28,23,25,24,26,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCN+NNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9s10;;s11;;s17;s17;s18;s19s20;;s9d15;s14s15s21;s15s16;d16;s12s22;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s25;s23;/rC:-1.9986,.589,0;-1.4631,2.2392,0;4.6986,.225,0;4.1647,1.8758,0;-2.9548,.8992,0;-2.4193,2.5495,0;5.655,.5344,0;5.1211,2.1852,0;;-1.2577,1.2606,0;3.9583,.8973,0;-3.1699,1.8811,0;5.8711,1.516,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;1.8979,4.1033,0;1.1536,4.7736,0;1.4925,3.1876,0;.2846,4.2698,0;.498,3.2926,0;-4.864,1.5203,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.7976,-.3883,0;-4.1211,2.1897,0;6.8226,1.8238,0;-1.8938,.1001,0;-1.0912,2.5734,0;4.5933,-.2638,0;3.7931,2.2103,0;-3.3252,.5634,0;-2.522,3.0388,0;6.0252,.1982,0;5.2242,2.6744,0;-.2944,-.4041,0;2.1915,4.508,0;2.3312,3.8539,0;.8592,5.1778,0;1.525,5.1083,0;1.9682,3.0337,0;1.3888,2.6985,0;-.1903,4.1133,0;.0798,4.726,0;.001,3.2386,0;-5.1987,1.8917,0;-4.5293,1.1489,0;-5.2354,1.1856,0;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	CHEMBL5188814_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188814_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188814_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188814_p7.sdf