CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195980_p0_t0 (2538732)

Formula C₂₁H₂₄FN₃O₄

MW 401.44

InChIKey QKKQPTQHEUIDJV-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 3.8845

PSA 91.23

MR 110.775

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.37326

PM7_Total_Energy_ev -5105.30793

PM7_Electronic_Energy_ev -40430.47983

PM7_Dipole_Debye 3.9807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.618

PM7_LUMO_Energy_ev -1.644

PM7_COSMO_Area_square_ang 410.07

PM7_COSMO_Volue_cubic_ang 479.21

PM7_Electron_Affinity_ev 1.644

PM7_Ionization_Energy_ev 8.618

PM7_Energy_Gap_ev 6.974

PM7_Global_Hardness_ev 3.487

PM7_Global_Softness_ev 0.28677946659019216

PM7_Chemical_Potential_ev -5.131

PM7_Electronigativity_ev 5.131

PM7_Back_Donation_Energy_ev -0.87175

PM7_Electrophilicity_ev 3.775044594207055

OPENEYE_Name ~{N}-[(1-benzyl-4-piperidyl)methyl]-2-(5-fluoro-2-nitro-phenoxy)acetamide

SMILES c1ccc(cc1)CN2CCC(CC2)CNC(=O)COc3cc(ccc3[N+](=O)[O-])F

Canonical_SMILES O=C(COc1cc(F)ccc1[N](=O)O)NCC1CCN(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)/f/h23H

InChI_3D 1S/C21H25FN3O4/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)(H,27,28)

AuxInfo 1/1/N:1,2,3,4,5,7,6,14,15,16,17,8,21,19,20,18,9,12,10,11,13,29,23,22,24,26,25,27,28/E:(2,3)(4,5)(8,9)(10,11)(27,28)/F:m/E:m/CRV:25.5/rA:53nCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;;;s14;s15;s14s15;s9;s13;s18;s16s17s19;s13s21;s10;s24;d13;d24;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;s23;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;3.9939,-6.1168,0;3.004,-6.2919,0;2.7019,-4.5834,0;0,4.0104,0;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;;0,3.0104,0;3.3926,-2.7023,0;1.1236,-1.3417,0;0,2.0104,0;1.7656,-2.1083,0;5.3174,-5.0018,0;5.659,-4.062,0;3.0935,-.9963,0;5.9606,-5.7676,0;4.0347,-3.469,0;1.3683,-5.7001,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;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;.5,3.0104,0;-.5,3.0104,0;3.776,-2.3813,0;3.0093,-3.0233,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.5942,-2.578,0;

Duplicates CHEMBL5195980_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195980_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195980_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195980_p0_t0.sdf

Formula	C₂₁H₂₄FN₃O₄
MW	401.44
InChIKey	QKKQPTQHEUIDJV-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	3.8845
PSA	91.23
MR	110.775
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.37326
PM7_Total_Energy_ev	-5105.30793
PM7_Electronic_Energy_ev	-40430.47983
PM7_Dipole_Debye	3.9807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.618
PM7_LUMO_Energy_ev	-1.644
PM7_COSMO_Area_square_ang	410.07
PM7_COSMO_Volue_cubic_ang	479.21
PM7_Electron_Affinity_ev	1.644
PM7_Ionization_Energy_ev	8.618
PM7_Energy_Gap_ev	6.974
PM7_Global_Hardness_ev	3.487
PM7_Global_Softness_ev	0.28677946659019216
PM7_Chemical_Potential_ev	-5.131
PM7_Electronigativity_ev	5.131
PM7_Back_Donation_Energy_ev	-0.87175
PM7_Electrophilicity_ev	3.775044594207055
OPENEYE_Name	~{N}-[(1-benzyl-4-piperidyl)methyl]-2-(5-fluoro-2-nitro-phenoxy)acetamide
SMILES	c1ccc(cc1)CN2CCC(CC2)CNC(=O)COc3cc(ccc3[N+](=O)[O-])F
Canonical_SMILES	O=C(COc1cc(F)ccc1[N](=O)O)NCC1CCN(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)/f/h23H
InChI_3D	1S/C21H25FN3O4/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)(H,27,28)
AuxInfo	1/1/N:1,2,3,4,5,7,6,14,15,16,17,8,21,19,20,18,9,12,10,11,13,29,23,22,24,26,25,27,28/E:(2,3)(4,5)(8,9)(10,11)(27,28)/F:m/E:m/CRV:25.5/rA:53nCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;;;s14;s15;s14s15;s9;s13;s18;s16s17s19;s13s21;s10;s24;d13;d24;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;s23;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;3.9939,-6.1168,0;3.004,-6.2919,0;2.7019,-4.5834,0;0,4.0104,0;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;;0,3.0104,0;3.3926,-2.7023,0;1.1236,-1.3417,0;0,2.0104,0;1.7656,-2.1083,0;5.3174,-5.0018,0;5.659,-4.062,0;3.0935,-.9963,0;5.9606,-5.7676,0;4.0347,-3.469,0;1.3683,-5.7001,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;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;.5,3.0104,0;-.5,3.0104,0;3.776,-2.3813,0;3.0093,-3.0233,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.5942,-2.578,0;
Duplicates	CHEMBL5195980_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195980_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195980_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195980_p0_t0.sdf