CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188814_p0 (2530809)

Formula C₂₂H₂₂FN₃O₂

MW 379.43

InChIKey RAZRDHITPBJXSI-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 5.1382

PSA 56.15

MR 106.703

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.70407

PM7_Total_Energy_ev -4612.86795

PM7_Electronic_Energy_ev -36746.15953

PM7_Dipole_Debye 7.83693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.55

PM7_LUMO_Energy_ev -0.702

PM7_COSMO_Area_square_ang 389.9

PM7_COSMO_Volue_cubic_ang 453.39

PM7_Electron_Affinity_ev 0.702

PM7_Ionization_Energy_ev 8.55

PM7_Energy_Gap_ev 7.848

PM7_Global_Hardness_ev 3.924

PM7_Global_Softness_ev 0.254841997961264

PM7_Chemical_Potential_ev -4.626

PM7_Electronigativity_ev 4.626

PM7_Back_Donation_Energy_ev -0.981

PM7_Electrophilicity_ev 2.7267935779816512

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

SMILES c1cc(ccc1c2cnc(n2C3CCCC3)NC(=O)c4ccc(cc4)F)OC

Canonical_SMILES COc1ccc(cc1)c1cnc(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)/f/h25H

InChI_3D 1S/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)

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:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL5188814_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188814_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188814_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188814_p0.sdf

Formula	C₂₂H₂₂FN₃O₂
MW	379.43
InChIKey	RAZRDHITPBJXSI-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	5.1382
PSA	56.15
MR	106.703
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.70407
PM7_Total_Energy_ev	-4612.86795
PM7_Electronic_Energy_ev	-36746.15953
PM7_Dipole_Debye	7.83693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.55
PM7_LUMO_Energy_ev	-0.702
PM7_COSMO_Area_square_ang	389.9
PM7_COSMO_Volue_cubic_ang	453.39
PM7_Electron_Affinity_ev	0.702
PM7_Ionization_Energy_ev	8.55
PM7_Energy_Gap_ev	7.848
PM7_Global_Hardness_ev	3.924
PM7_Global_Softness_ev	0.254841997961264
PM7_Chemical_Potential_ev	-4.626
PM7_Electronigativity_ev	4.626
PM7_Back_Donation_Energy_ev	-0.981
PM7_Electrophilicity_ev	2.7267935779816512
OPENEYE_Name	~{N}-[1-cyclopentyl-5-(4-methoxyphenyl)imidazol-2-yl]-4-fluoro-benzamide
SMILES	c1cc(ccc1c2cnc(n2C3CCCC3)NC(=O)c4ccc(cc4)F)OC
Canonical_SMILES	COc1ccc(cc1)c1cnc(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)/f/h25H
InChI_3D	1S/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)
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:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL5188814_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188814_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188814_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188814_p0.sdf