CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104692_p0_t0 (4880)

Formula C₂₀H₂₁N₅O₃

MW 379.42

InChIKey JAYOKUDGYAUIEC-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 3.9581

PSA 110.68

MR 111.247

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.72138

PM7_Total_Energy_ev -4553.25399

PM7_Electronic_Energy_ev -35956.58406

PM7_Dipole_Debye 8.75307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.574

PM7_LUMO_Energy_ev -1.745

PM7_COSMO_Area_square_ang 391.52

PM7_COSMO_Volue_cubic_ang 437.98

PM7_Electron_Affinity_ev 1.745

PM7_Ionization_Energy_ev 8.574

PM7_Energy_Gap_ev 6.829

PM7_Global_Hardness_ev 3.4145

PM7_Global_Softness_ev 0.2928686484111876

PM7_Chemical_Potential_ev -5.1595

PM7_Electronigativity_ev 5.1595

PM7_Back_Donation_Energy_ev -0.853625

PM7_Electrophilicity_ev 3.898146178064138

OPENEYE_Name ~{N}-[3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]-4-nitro-benzamide

SMILES c1cc(ccc1C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CCN(CC4)C)[N+](=O)[O-]

Canonical_SMILES CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccc(cc1)[N](=O)O

InChI 1/C20H21N5O3/c1-24-10-8-13(9-11-24)16-12-21-17-6-7-18(22-19(16)17)23-20(26)14-2-4-15(5-3-14)25(27)28/h2-7,12-13,21H,8-11H2,1H3,(H,22,23,26)/f/h23H

InChI_3D 1S/C20H22N5O3/c1-24-10-8-13(9-11-24)16-12-21-17-6-7-18(22-19(16)17)23-20(26)14-2-4-15(5-3-14)25(27)28/h2-7,12-13,21H,8-11H2,1H3,(H,27,28)(H,22,23,26)

AuxInfo 1/1/N:20,1,2,4,5,3,6,15,16,17,18,7,19,8,12,9,11,13,10,14,22,21,24,23,25,27,26,28/E:(2,3)(4,5)(8,9)(10,11)(27,28)/F:m/E:m/CRV:25.5/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;d7;s9;s3d10;s4d5;s6;s8;;;s15;s16;s9s15s16;;s10d13;s7s11;s17s18s20;s13s14;s12;s25;d14;d25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s22;s24;/rC:-1.7249,-4.0082,0;-2.5945,-2.5069,0;.868,.5079,0;-2.5948,-4.5121,0;-3.4644,-3.0107,0;;3.2858,-.5036,0;-1.7292,-3.0082,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-3.4689,-4.0159,0;0,-1.0058,0;-.8639,-2.507,0;3.6215,-3.0551,0;2.0122,-2.4067,0;3.2458,-3.9875,0;1.6365,-3.339,0;3.0028,-2.2695,0;1.8776,-5.0617,0;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-.8653,-1.507,0;-4.3342,-4.5171,0;-4.3328,-5.5171,0;.0028,-3.0058,0;-5.2009,-4.0183,0;-1.2912,-4.257,0;-2.5945,-2.0069,0;.868,1.0079,0;-2.5926,-5.0121,0;-3.897,-2.7601,0;-.4337,.2487,0;3.7858,-.5036,0;3.955,-2.6826,0;4.046,-3.3193,0;1.5231,-2.3027,0;2.0302,-1.907,0;3.7351,-4.09,0;3.2307,-4.4873,0;1.3008,-3.7096,0;1.2128,-3.0736,0;3.4438,-2.0339,0;2.3414,-5.2486,0;1.4139,-4.8748,0;1.6907,-5.5255,0;2.8483,.7865,0;-1.2987,-1.2576,0;

Duplicates CHEMBL104692_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104692_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104692_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104692_p0_t0.sdf

Formula	C₂₀H₂₁N₅O₃
MW	379.42
InChIKey	JAYOKUDGYAUIEC-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	3.9581
PSA	110.68
MR	111.247
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.72138
PM7_Total_Energy_ev	-4553.25399
PM7_Electronic_Energy_ev	-35956.58406
PM7_Dipole_Debye	8.75307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.574
PM7_LUMO_Energy_ev	-1.745
PM7_COSMO_Area_square_ang	391.52
PM7_COSMO_Volue_cubic_ang	437.98
PM7_Electron_Affinity_ev	1.745
PM7_Ionization_Energy_ev	8.574
PM7_Energy_Gap_ev	6.829
PM7_Global_Hardness_ev	3.4145
PM7_Global_Softness_ev	0.2928686484111876
PM7_Chemical_Potential_ev	-5.1595
PM7_Electronigativity_ev	5.1595
PM7_Back_Donation_Energy_ev	-0.853625
PM7_Electrophilicity_ev	3.898146178064138
OPENEYE_Name	~{N}-[3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]-4-nitro-benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CCN(CC4)C)[N+](=O)[O-]
Canonical_SMILES	CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccc(cc1)[N](=O)O
InChI	1/C20H21N5O3/c1-24-10-8-13(9-11-24)16-12-21-17-6-7-18(22-19(16)17)23-20(26)14-2-4-15(5-3-14)25(27)28/h2-7,12-13,21H,8-11H2,1H3,(H,22,23,26)/f/h23H
InChI_3D	1S/C20H22N5O3/c1-24-10-8-13(9-11-24)16-12-21-17-6-7-18(22-19(16)17)23-20(26)14-2-4-15(5-3-14)25(27)28/h2-7,12-13,21H,8-11H2,1H3,(H,27,28)(H,22,23,26)
AuxInfo	1/1/N:20,1,2,4,5,3,6,15,16,17,18,7,19,8,12,9,11,13,10,14,22,21,24,23,25,27,26,28/E:(2,3)(4,5)(8,9)(10,11)(27,28)/F:m/E:m/CRV:25.5/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;d7;s9;s3d10;s4d5;s6;s8;;;s15;s16;s9s15s16;;s10d13;s7s11;s17s18s20;s13s14;s12;s25;d14;d25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s22;s24;/rC:-1.7249,-4.0082,0;-2.5945,-2.5069,0;.868,.5079,0;-2.5948,-4.5121,0;-3.4644,-3.0107,0;;3.2858,-.5036,0;-1.7292,-3.0082,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-3.4689,-4.0159,0;0,-1.0058,0;-.8639,-2.507,0;3.6215,-3.0551,0;2.0122,-2.4067,0;3.2458,-3.9875,0;1.6365,-3.339,0;3.0028,-2.2695,0;1.8776,-5.0617,0;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-.8653,-1.507,0;-4.3342,-4.5171,0;-4.3328,-5.5171,0;.0028,-3.0058,0;-5.2009,-4.0183,0;-1.2912,-4.257,0;-2.5945,-2.0069,0;.868,1.0079,0;-2.5926,-5.0121,0;-3.897,-2.7601,0;-.4337,.2487,0;3.7858,-.5036,0;3.955,-2.6826,0;4.046,-3.3193,0;1.5231,-2.3027,0;2.0302,-1.907,0;3.7351,-4.09,0;3.2307,-4.4873,0;1.3008,-3.7096,0;1.2128,-3.0736,0;3.4438,-2.0339,0;2.3414,-5.2486,0;1.4139,-4.8748,0;1.6907,-5.5255,0;2.8483,.7865,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL104692_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104692_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104692_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104692_p0_t0.sdf