CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186987_p7 (2528873)

Formula C₂₄H₂₁FN₃O₂

MW 402.45

InChIKey KDGANSZHZCBPIT-SJTZQJMYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

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 5.49

logP 5.2856

PSA 59.05

MR 115.039

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.0219

PM7_Total_Energy_ev -4838.5546

PM7_Electronic_Energy_ev -39565.62967

PM7_Dipole_Debye 1.96404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.805

PM7_LUMO_Energy_ev -4.061

PM7_COSMO_Area_square_ang 403.07

PM7_COSMO_Volue_cubic_ang 474.43

PM7_Electron_Affinity_ev 4.061

PM7_Ionization_Energy_ev 11.805

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -7.933

PM7_Electronigativity_ev 7.933

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 8.126612732438016

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

SMILES c1ccc(cc1)Cn2c(c[nH+]c2NC(=O)c3ccc(cc3)F)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)c1c[nH]c(n1Cc1ccccc1)NC(=O)c1ccc(cc1)F

InChI 1/C24H20FN3O2/c1-30-21-13-9-18(10-14-21)22-15-26-24(28(22)16-17-5-3-2-4-6-17)27-23(29)19-7-11-20(25)12-8-19/h2-15H,16H2,1H3,(H,26,27,29)/p+1/fC24H21FN3O2/h26-27H/q+1

InChI_3D 1S/C24H21FN3O2/c1-30-21-13-9-18(10-14-21)22-15-26-24(28(22)16-17-5-3-2-4-6-17)27-23(29)19-7-11-20(25)12-8-19/h2-15,26H,16H2,1H3,(H,27,29)

AuxInfo 1/1/N:23,1,2,3,8,9,6,7,4,5,12,13,10,11,14,24,17,15,16,19,18,20,22,21,30,25,27,26,28,29/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;;s4d5;s6d7;d8s9;s10d11;s12d13;d14s15;;s16;;s17;s14d21;s20s21s24;s21s22;d22;s18s23;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s27;s25;/rC:.4946,5.553,0;1.3628,5.0568,0;-.3722,5.0542,0;-1.9986,.589,0;-1.4631,2.2392,0;4.6986,.225,0;4.1647,1.8758,0;1.3644,4.0516,0;-.3706,4.049,0;-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;.4976,3.5426,0;-3.1699,1.8811,0;5.8711,1.516,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;-4.864,1.5203,0;.4992,2.5426,0;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;.4938,6.053,0;1.7951,5.3081,0;-.8052,5.3041,0;-1.8938,.1001,0;-1.0912,2.5734,0;4.5933,-.2638,0;3.7931,2.2103,0;1.7985,3.8036,0;-.804,3.7996,0;-3.3252,.5634,0;-2.522,3.0388,0;6.0252,.1982,0;5.2242,2.6744,0;-.2944,-.4041,0;-5.1987,1.8917,0;-4.5293,1.1489,0;-5.2354,1.1856,0;.9992,2.5434,0;-.0008,2.5418,0;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates CHEMBL5186987_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186987_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186987_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186987_p7.sdf

Formula	C₂₄H₂₁FN₃O₂
MW	402.45
InChIKey	KDGANSZHZCBPIT-SJTZQJMYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
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	5.49
logP	5.2856
PSA	59.05
MR	115.039
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.0219
PM7_Total_Energy_ev	-4838.5546
PM7_Electronic_Energy_ev	-39565.62967
PM7_Dipole_Debye	1.96404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.805
PM7_LUMO_Energy_ev	-4.061
PM7_COSMO_Area_square_ang	403.07
PM7_COSMO_Volue_cubic_ang	474.43
PM7_Electron_Affinity_ev	4.061
PM7_Ionization_Energy_ev	11.805
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-7.933
PM7_Electronigativity_ev	7.933
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	8.126612732438016
OPENEYE_Name	~{N}-[1-benzyl-5-(4-methoxyphenyl)imidazol-3-ium-2-yl]-4-fluoro-benzamide
SMILES	c1ccc(cc1)Cn2c(c[nH+]c2NC(=O)c3ccc(cc3)F)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)c1c[nH]c(n1Cc1ccccc1)NC(=O)c1ccc(cc1)F
InChI	1/C24H20FN3O2/c1-30-21-13-9-18(10-14-21)22-15-26-24(28(22)16-17-5-3-2-4-6-17)27-23(29)19-7-11-20(25)12-8-19/h2-15H,16H2,1H3,(H,26,27,29)/p+1/fC24H21FN3O2/h26-27H/q+1
InChI_3D	1S/C24H21FN3O2/c1-30-21-13-9-18(10-14-21)22-15-26-24(28(22)16-17-5-3-2-4-6-17)27-23(29)19-7-11-20(25)12-8-19/h2-15,26H,16H2,1H3,(H,27,29)
AuxInfo	1/1/N:23,1,2,3,8,9,6,7,4,5,12,13,10,11,14,24,17,15,16,19,18,20,22,21,30,25,27,26,28,29/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;;s4d5;s6d7;d8s9;s10d11;s12d13;d14s15;;s16;;s17;s14d21;s20s21s24;s21s22;d22;s18s23;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s27;s25;/rC:.4946,5.553,0;1.3628,5.0568,0;-.3722,5.0542,0;-1.9986,.589,0;-1.4631,2.2392,0;4.6986,.225,0;4.1647,1.8758,0;1.3644,4.0516,0;-.3706,4.049,0;-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;.4976,3.5426,0;-3.1699,1.8811,0;5.8711,1.516,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;-4.864,1.5203,0;.4992,2.5426,0;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;.4938,6.053,0;1.7951,5.3081,0;-.8052,5.3041,0;-1.8938,.1001,0;-1.0912,2.5734,0;4.5933,-.2638,0;3.7931,2.2103,0;1.7985,3.8036,0;-.804,3.7996,0;-3.3252,.5634,0;-2.522,3.0388,0;6.0252,.1982,0;5.2242,2.6744,0;-.2944,-.4041,0;-5.1987,1.8917,0;-4.5293,1.1489,0;-5.2354,1.1856,0;.9992,2.5434,0;-.0008,2.5418,0;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	CHEMBL5186987_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186987_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186987_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186987_p7.sdf