CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189408_p0_t1 (2531479)

Formula C₂₁H₂₆FN₄O₄

MW 417.46

InChIKey LFMKGNKNBKYFSY-OJORUNBLNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 3.0508

PSA 91.83

MR 120.129

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.23061

PM7_Total_Energy_ev -5312.23017

PM7_Electronic_Energy_ev -44877.65038

PM7_Dipole_Debye 7.38221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.604

PM7_LUMO_Energy_ev -3.934

PM7_COSMO_Area_square_ang 411.11

PM7_COSMO_Volue_cubic_ang 495.69

PM7_Electron_Affinity_ev 3.934

PM7_Ionization_Energy_ev 11.604

PM7_Energy_Gap_ev 7.67

PM7_Global_Hardness_ev 3.835

PM7_Global_Softness_ev 0.2607561929595828

PM7_Chemical_Potential_ev -7.769

PM7_Electronigativity_ev 7.769

PM7_Back_Donation_Energy_ev -0.95875

PM7_Electrophilicity_ev 7.869277835723598

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

SMILES c1ccc(cc1)CN2CC[NH+](CC2)CCNC(=O)COc3cc(ccc3N(=O)=O)F

Canonical_SMILES O=C(COc1cc(F)ccc1N(=O)=O)NCC[NH+]1CCN(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)/p+1/fC21H26FN4O4/h23-24H/q+1

InChI_3D 1S/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)/p+1

AuxInfo 1/1/N:1,2,3,4,5,7,6,20,21,16,17,14,15,8,18,19,9,12,10,11,13,30,23,25,22,24,26,27,28,29/E:(2,3)(4,5)(10,11)(12,13)(28,29)/F:m/E:m/CRV:26.5/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;;;s14;s15;s9;s13;;s20;s14s15s18;s13s20;s10;s16s17s21;d13;d24;d24;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;s23;s25;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-3.7884,8.3826,0;-2.7991,8.5605,0;-2.492,6.8529,0;.8674,-2.4976,0;-4.1245,7.4408,0;-3.4814,6.675,0;-2.1459,7.7966,0;-2.5331,4.2051,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-3.1773,4.9699,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;-1.5486,4.3806,0;-5.1088,7.2638,0;.8674,1.5126,0;-2.8733,3.2647,0;-5.4476,6.323,0;-5.7541,8.0277,0;-3.8216,5.7347,0;-1.1617,7.9736,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-4.1117,8.7641,0;-2.631,9.0315,0;-2.1705,6.47,0;-.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;-3.5597,4.6477,0;-2.7949,5.292,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;-1.3785,4.8508,0;1.1895,1.895,0;

Duplicates CHEMBL5189408_p0_t1;CHEMBL5189408_p7_t0;CHEMBL5189408_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189408_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189408_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189408_p0_t1.sdf

Formula	C₂₁H₂₆FN₄O₄
MW	417.46
InChIKey	LFMKGNKNBKYFSY-OJORUNBLNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	3.0508
PSA	91.83
MR	120.129
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.23061
PM7_Total_Energy_ev	-5312.23017
PM7_Electronic_Energy_ev	-44877.65038
PM7_Dipole_Debye	7.38221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.604
PM7_LUMO_Energy_ev	-3.934
PM7_COSMO_Area_square_ang	411.11
PM7_COSMO_Volue_cubic_ang	495.69
PM7_Electron_Affinity_ev	3.934
PM7_Ionization_Energy_ev	11.604
PM7_Energy_Gap_ev	7.67
PM7_Global_Hardness_ev	3.835
PM7_Global_Softness_ev	0.2607561929595828
PM7_Chemical_Potential_ev	-7.769
PM7_Electronigativity_ev	7.769
PM7_Back_Donation_Energy_ev	-0.95875
PM7_Electrophilicity_ev	7.869277835723598
OPENEYE_Name	~{N}-[2-(4-benzylpiperazin-1-ium-1-yl)ethyl]-2-(5-fluoro-2-nitro-phenoxy)acetamide
SMILES	c1ccc(cc1)CN2CC[NH+](CC2)CCNC(=O)COc3cc(ccc3N(=O)=O)F
Canonical_SMILES	O=C(COc1cc(F)ccc1N(=O)=O)NCC[NH+]1CCN(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)/p+1/fC21H26FN4O4/h23-24H/q+1
InChI_3D	1S/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)/p+1
AuxInfo	1/1/N:1,2,3,4,5,7,6,20,21,16,17,14,15,8,18,19,9,12,10,11,13,30,23,25,22,24,26,27,28,29/E:(2,3)(4,5)(10,11)(12,13)(28,29)/F:m/E:m/CRV:26.5/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;;;s14;s15;s9;s13;;s20;s14s15s18;s13s20;s10;s16s17s21;d13;d24;d24;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;s23;s25;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-3.7884,8.3826,0;-2.7991,8.5605,0;-2.492,6.8529,0;.8674,-2.4976,0;-4.1245,7.4408,0;-3.4814,6.675,0;-2.1459,7.7966,0;-2.5331,4.2051,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-3.1773,4.9699,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;-1.5486,4.3806,0;-5.1088,7.2638,0;.8674,1.5126,0;-2.8733,3.2647,0;-5.4476,6.323,0;-5.7541,8.0277,0;-3.8216,5.7347,0;-1.1617,7.9736,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-4.1117,8.7641,0;-2.631,9.0315,0;-2.1705,6.47,0;-.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;-3.5597,4.6477,0;-2.7949,5.292,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;-1.3785,4.8508,0;1.1895,1.895,0;
Duplicates	CHEMBL5189408_p0_t1;CHEMBL5189408_p7_t0;CHEMBL5189408_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189408_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189408_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189408_p0_t1.sdf