CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104692_p0_t1 (4881)

Formula C₂₀H₂₂N₅O₃

MW 380.43

InChIKey JAYOKUDGYAUIEC-XIAVUQLYNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 4.2809

PSA 108.04

MR 113.791

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.66756

PM7_Total_Energy_ev -4560.62872

PM7_Electronic_Energy_ev -35747.08695

PM7_Dipole_Debye 31.06108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.251

PM7_LUMO_Energy_ev -3.801

PM7_COSMO_Area_square_ang 398.31

PM7_COSMO_Volue_cubic_ang 442.13

PM7_Electron_Affinity_ev 3.801

PM7_Ionization_Energy_ev 11.251

PM7_Energy_Gap_ev 7.45

PM7_Global_Hardness_ev 3.725

PM7_Global_Softness_ev 0.2684563758389262

PM7_Chemical_Potential_ev -7.526

PM7_Electronigativity_ev 7.526

PM7_Back_Donation_Energy_ev -0.93125

PM7_Electrophilicity_ev 7.6027753020134226

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

SMILES c1cc(ccc1C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CC[NH+](CC4)C)N(=O)=O

Canonical_SMILES C[N@@H+]1CC[C@H](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)/p+1/fC20H22N5O3/h23-24H/q+1

InChI_3D 1S/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)/p+1

AuxInfo 1/1/N:20,1,2,4,5,3,6,15,16,17,18,7,19,8,12,9,11,13,10,14,22,21,23,25,24,26,27,28/E:(2,3)(4,5)(8,9)(10,11)(27,28)/F:m/E:m/CRV:25.5/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;d7;s9;s3d10;s4d5;s6;s8;;;s15;s16;s9s15s16;;s10d13;s7s11;s13s14;s12;s17s18s20;d14;d24;d24;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s22;s23;s25;/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;3.8532,-3.7685,0;2.2439,-3.12,0;3.4775,-4.7008,0;1.8682,-4.0523,0;3.2345,-2.9828,0;3.0287,-6.5103,0;.868,-1.5037,0;2.6938,.311,0;-.8653,-1.507,0;-4.3342,-4.5171,0;2.4831,-4.8475,0;.0028,-3.0058,0;-4.3328,-5.5171,0;-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;4.1867,-3.3959,0;4.2777,-4.0326,0;1.7549,-3.016,0;2.2619,-2.6203,0;3.9669,-4.8033,0;3.4625,-5.2006,0;1.5325,-4.4229,0;1.4445,-3.7869,0;3.6755,-2.7472,0;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;2.8483,.7865,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;

Duplicates CHEMBL104692_p0_t1;CHEMBL104692_p7_t0;CHEMBL104692_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104692_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104692_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104692_p0_t1.sdf

Formula	C₂₀H₂₂N₅O₃
MW	380.43
InChIKey	JAYOKUDGYAUIEC-XIAVUQLYNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	4.2809
PSA	108.04
MR	113.791
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.66756
PM7_Total_Energy_ev	-4560.62872
PM7_Electronic_Energy_ev	-35747.08695
PM7_Dipole_Debye	31.06108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.251
PM7_LUMO_Energy_ev	-3.801
PM7_COSMO_Area_square_ang	398.31
PM7_COSMO_Volue_cubic_ang	442.13
PM7_Electron_Affinity_ev	3.801
PM7_Ionization_Energy_ev	11.251
PM7_Energy_Gap_ev	7.45
PM7_Global_Hardness_ev	3.725
PM7_Global_Softness_ev	0.2684563758389262
PM7_Chemical_Potential_ev	-7.526
PM7_Electronigativity_ev	7.526
PM7_Back_Donation_Energy_ev	-0.93125
PM7_Electrophilicity_ev	7.6027753020134226
OPENEYE_Name	~{N}-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]-4-nitro-benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CC[NH+](CC4)C)N(=O)=O
Canonical_SMILES	C[N@@H+]1CC[C@H](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)/p+1/fC20H22N5O3/h23-24H/q+1
InChI_3D	1S/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)/p+1
AuxInfo	1/1/N:20,1,2,4,5,3,6,15,16,17,18,7,19,8,12,9,11,13,10,14,22,21,23,25,24,26,27,28/E:(2,3)(4,5)(8,9)(10,11)(27,28)/F:m/E:m/CRV:25.5/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;d7;s9;s3d10;s4d5;s6;s8;;;s15;s16;s9s15s16;;s10d13;s7s11;s13s14;s12;s17s18s20;d14;d24;d24;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s22;s23;s25;/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;3.8532,-3.7685,0;2.2439,-3.12,0;3.4775,-4.7008,0;1.8682,-4.0523,0;3.2345,-2.9828,0;3.0287,-6.5103,0;.868,-1.5037,0;2.6938,.311,0;-.8653,-1.507,0;-4.3342,-4.5171,0;2.4831,-4.8475,0;.0028,-3.0058,0;-4.3328,-5.5171,0;-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;4.1867,-3.3959,0;4.2777,-4.0326,0;1.7549,-3.016,0;2.2619,-2.6203,0;3.9669,-4.8033,0;3.4625,-5.2006,0;1.5325,-4.4229,0;1.4445,-3.7869,0;3.6755,-2.7472,0;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;2.8483,.7865,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;
Duplicates	CHEMBL104692_p0_t1;CHEMBL104692_p7_t0;CHEMBL104692_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104692_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104692_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104692_p0_t1.sdf