CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189408_p0_t0 (2531478)

Formula C₂₁H₂₅FN₄O₄

MW 416.45

InChIKey LFMKGNKNBKYFSY-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 2.728

PSA 94.47

MR 117.586

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.56363

PM7_Total_Energy_ev -5304.41897

PM7_Electronic_Energy_ev -41183.31694

PM7_Dipole_Debye 4.39292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.662

PM7_LUMO_Energy_ev -1.672

PM7_COSMO_Area_square_ang 433.72

PM7_COSMO_Volue_cubic_ang 493.42

PM7_Electron_Affinity_ev 1.672

PM7_Ionization_Energy_ev 8.662

PM7_Energy_Gap_ev 6.99

PM7_Global_Hardness_ev 3.495

PM7_Global_Softness_ev 0.2861230329041488

PM7_Chemical_Potential_ev -5.167

PM7_Electronigativity_ev 5.167

PM7_Back_Donation_Energy_ev -0.87375

PM7_Electrophilicity_ev 3.819440486409156

OPENEYE_Name ~{N}-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(5-fluoro-2-nitro-phenoxy)acetamide

SMILES c1ccc(cc1)CN2CCN(CC2)CCNC(=O)COc3cc(ccc3[N+](=O)[O-])F

Canonical_SMILES O=C(COc1cc(F)ccc1[N](=O)O)NCCN1CCN(CC1)Cc1ccccc1

InChI 1/C21H25FN4O4/c22-18-6-7-19(26(28)29)20(14-18)30-16-21(27)23-8-9-24-10-12-25(13-11-24)15-17-4-2-1-3-5-17/h1-7,14H,8-13,15-16H2,(H,23,27)/f/h23H

InChI_3D 1S/C21H26FN4O4/c22-18-6-7-19(26(28)29)20(14-18)30-16-21(27)23-8-9-24-10-12-25(13-11-24)15-17-4-2-1-3-5-17/h1-7,14H,8-13,15-16H2,(H,23,27)(H,28,29)

AuxInfo 1/1/N:1,2,3,4,5,7,6,21,20,16,17,14,15,8,18,19,9,12,10,11,13,30,24,23,22,25,27,26,28,29/E:(2,3)(4,5)(10,11)(12,13)(28,29)/F:m/E:m/CRV:26.5/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;;;s14;s15;s9;s13;;s20;s14s15s18;s16s17s20;s13s21;s10;s25;d13;d25;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;1.7327,9.0164,0;2.604,8.5151,0;1.7387,7.0113,0;.8674,-2.4976,0;.8689,8.5126,0;.8674,7.5126,0;2.6114,7.51,0;.0014,5.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.0014,6.0126,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;.0021,9.0114,0;-.8632,8.5101,0;-.8647,4.5126,0;.0007,10.0114,0;.0014,7.0126,0;3.4781,7.0112,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;1.7313,9.5164,0;3.0359,8.767,0;1.7379,6.5113,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.4986,6.0126,0;.5014,6.0126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;1.3004,4.7626,0;

Duplicates CHEMBL5189408_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189408_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189408_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189408_p0_t0.sdf

Formula	C₂₁H₂₅FN₄O₄
MW	416.45
InChIKey	LFMKGNKNBKYFSY-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	2.728
PSA	94.47
MR	117.586
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.56363
PM7_Total_Energy_ev	-5304.41897
PM7_Electronic_Energy_ev	-41183.31694
PM7_Dipole_Debye	4.39292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.662
PM7_LUMO_Energy_ev	-1.672
PM7_COSMO_Area_square_ang	433.72
PM7_COSMO_Volue_cubic_ang	493.42
PM7_Electron_Affinity_ev	1.672
PM7_Ionization_Energy_ev	8.662
PM7_Energy_Gap_ev	6.99
PM7_Global_Hardness_ev	3.495
PM7_Global_Softness_ev	0.2861230329041488
PM7_Chemical_Potential_ev	-5.167
PM7_Electronigativity_ev	5.167
PM7_Back_Donation_Energy_ev	-0.87375
PM7_Electrophilicity_ev	3.819440486409156
OPENEYE_Name	~{N}-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(5-fluoro-2-nitro-phenoxy)acetamide
SMILES	c1ccc(cc1)CN2CCN(CC2)CCNC(=O)COc3cc(ccc3[N+](=O)[O-])F
Canonical_SMILES	O=C(COc1cc(F)ccc1[N](=O)O)NCCN1CCN(CC1)Cc1ccccc1
InChI	1/C21H25FN4O4/c22-18-6-7-19(26(28)29)20(14-18)30-16-21(27)23-8-9-24-10-12-25(13-11-24)15-17-4-2-1-3-5-17/h1-7,14H,8-13,15-16H2,(H,23,27)/f/h23H
InChI_3D	1S/C21H26FN4O4/c22-18-6-7-19(26(28)29)20(14-18)30-16-21(27)23-8-9-24-10-12-25(13-11-24)15-17-4-2-1-3-5-17/h1-7,14H,8-13,15-16H2,(H,23,27)(H,28,29)
AuxInfo	1/1/N:1,2,3,4,5,7,6,21,20,16,17,14,15,8,18,19,9,12,10,11,13,30,24,23,22,25,27,26,28,29/E:(2,3)(4,5)(10,11)(12,13)(28,29)/F:m/E:m/CRV:26.5/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;;;s14;s15;s9;s13;;s20;s14s15s18;s16s17s20;s13s21;s10;s25;d13;d25;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;1.7327,9.0164,0;2.604,8.5151,0;1.7387,7.0113,0;.8674,-2.4976,0;.8689,8.5126,0;.8674,7.5126,0;2.6114,7.51,0;.0014,5.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.0014,6.0126,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;.0021,9.0114,0;-.8632,8.5101,0;-.8647,4.5126,0;.0007,10.0114,0;.0014,7.0126,0;3.4781,7.0112,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;1.7313,9.5164,0;3.0359,8.767,0;1.7379,6.5113,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.4986,6.0126,0;.5014,6.0126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;1.3004,4.7626,0;
Duplicates	CHEMBL5189408_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189408_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189408_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189408_p0_t0.sdf