CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195980_p0_t1 (2538733)

Formula C₂₁H₂₅FN₃O₄

MW 402.45

InChIKey QKKQPTQHEUIDJV-SJGZQMGUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 4.2073

PSA 88.59

MR 113.318

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.98299

PM7_Total_Energy_ev -5112.96594

PM7_Electronic_Energy_ev -42022.7526

PM7_Dipole_Debye 11.50886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.361

PM7_LUMO_Energy_ev -3.618

PM7_COSMO_Area_square_ang 402.01

PM7_COSMO_Volue_cubic_ang 485.74

PM7_Electron_Affinity_ev 3.618

PM7_Ionization_Energy_ev 12.361

PM7_Energy_Gap_ev 8.743

PM7_Global_Hardness_ev 4.3715

PM7_Global_Softness_ev 0.22875443211712226

PM7_Chemical_Potential_ev -7.9895

PM7_Electronigativity_ev 7.9895

PM7_Back_Donation_Energy_ev -1.092875

PM7_Electrophilicity_ev 7.300939065538145

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

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)CNC(=O)COc3cc(ccc3N(=O)=O)F

Canonical_SMILES O=C(COc1cc(F)ccc1N(=O)=O)NC[C@@H]1CC[N@H+](CC1)Cc1ccccc1

InChI 1/C21H24FN3O4/c22-18-6-7-19(25(27)28)20(12-18)29-15-21(26)23-13-16-8-10-24(11-9-16)14-17-4-2-1-3-5-17/h1-7,12,16H,8-11,13-15H2,(H,23,26)/p+1/fC21H25FN3O4/h23-24H/q+1

InChI_3D 1S/C21H24FN3O4/c22-18-6-7-19(25(27)28)20(12-18)29-15-21(26)23-13-16-8-10-24(11-9-16)14-17-4-2-1-3-5-17/h1-7,12,16H,8-11,13-15H2,(H,23,26)/p+1

AuxInfo 1/1/N:1,2,3,4,5,7,6,14,15,16,17,8,21,19,20,18,9,12,10,11,13,29,22,24,23,25,26,27,28/E:(2,3)(4,5)(8,9)(10,11)(27,28)/F:m/E:m/CRV:25.5/rA:54nCCCCCCCCCCCCCCCCCCCCCNNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;;;s14;s15;s14s15;s9;s13;s18;s13s21;s10;s16s17s19;d13;d23;d23;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s24;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;3.9939,-6.1168,0;3.004,-6.2919,0;2.7019,-4.5834,0;-1.7718,4.1135,0;4.3327,-5.176,0;3.6918,-4.4083,0;2.353,-5.526,0;2.7506,-1.9356,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;3.3926,-2.7023,0;1.1236,-1.3417,0;1.7656,-2.1083,0;5.3174,-5.0018,0;0,2.0104,0;3.0935,-.9963,0;5.659,-4.062,0;5.9606,-5.7676,0;4.0347,-3.469,0;1.3683,-5.7001,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;4.316,-6.4992,0;2.8346,-6.7623,0;2.3815,-4.1995,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.776,-2.3813,0;3.0093,-3.0233,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.5942,-2.578,0;.3221,2.3928,0;

Duplicates CHEMBL5195980_p0_t1;CHEMBL5195980_p7_t0;CHEMBL5195980_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195980_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195980_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195980_p0_t1.sdf

Formula	C₂₁H₂₅FN₃O₄
MW	402.45
InChIKey	QKKQPTQHEUIDJV-SJGZQMGUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	4.2073
PSA	88.59
MR	113.318
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.98299
PM7_Total_Energy_ev	-5112.96594
PM7_Electronic_Energy_ev	-42022.7526
PM7_Dipole_Debye	11.50886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.361
PM7_LUMO_Energy_ev	-3.618
PM7_COSMO_Area_square_ang	402.01
PM7_COSMO_Volue_cubic_ang	485.74
PM7_Electron_Affinity_ev	3.618
PM7_Ionization_Energy_ev	12.361
PM7_Energy_Gap_ev	8.743
PM7_Global_Hardness_ev	4.3715
PM7_Global_Softness_ev	0.22875443211712226
PM7_Chemical_Potential_ev	-7.9895
PM7_Electronigativity_ev	7.9895
PM7_Back_Donation_Energy_ev	-1.092875
PM7_Electrophilicity_ev	7.300939065538145
OPENEYE_Name	~{N}-[(1-benzylpiperidin-1-ium-4-yl)methyl]-2-(5-fluoro-2-nitro-phenoxy)acetamide
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)CNC(=O)COc3cc(ccc3N(=O)=O)F
Canonical_SMILES	O=C(COc1cc(F)ccc1N(=O)=O)NC[C@@H]1CC[N@H+](CC1)Cc1ccccc1
InChI	1/C21H24FN3O4/c22-18-6-7-19(25(27)28)20(12-18)29-15-21(26)23-13-16-8-10-24(11-9-16)14-17-4-2-1-3-5-17/h1-7,12,16H,8-11,13-15H2,(H,23,26)/p+1/fC21H25FN3O4/h23-24H/q+1
InChI_3D	1S/C21H24FN3O4/c22-18-6-7-19(25(27)28)20(12-18)29-15-21(26)23-13-16-8-10-24(11-9-16)14-17-4-2-1-3-5-17/h1-7,12,16H,8-11,13-15H2,(H,23,26)/p+1
AuxInfo	1/1/N:1,2,3,4,5,7,6,14,15,16,17,8,21,19,20,18,9,12,10,11,13,29,22,24,23,25,26,27,28/E:(2,3)(4,5)(8,9)(10,11)(27,28)/F:m/E:m/CRV:25.5/rA:54nCCCCCCCCCCCCCCCCCCCCCNNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;;;s14;s15;s14s15;s9;s13;s18;s13s21;s10;s16s17s19;d13;d23;d23;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s24;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;3.9939,-6.1168,0;3.004,-6.2919,0;2.7019,-4.5834,0;-1.7718,4.1135,0;4.3327,-5.176,0;3.6918,-4.4083,0;2.353,-5.526,0;2.7506,-1.9356,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;3.3926,-2.7023,0;1.1236,-1.3417,0;1.7656,-2.1083,0;5.3174,-5.0018,0;0,2.0104,0;3.0935,-.9963,0;5.659,-4.062,0;5.9606,-5.7676,0;4.0347,-3.469,0;1.3683,-5.7001,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;4.316,-6.4992,0;2.8346,-6.7623,0;2.3815,-4.1995,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.776,-2.3813,0;3.0093,-3.0233,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.5942,-2.578,0;.3221,2.3928,0;
Duplicates	CHEMBL5195980_p0_t1;CHEMBL5195980_p7_t0;CHEMBL5195980_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195980_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195980_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195980_p0_t1.sdf