CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196781_p7 (2539609)

Formula C₂₂H₂₄N₅O₃

MW 406.46

InChIKey MUOWIESEBCJGBI-WIDNTRGWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.2092

PSA 108.93

MR 117.276

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.0867

PM7_Total_Energy_ev -4833.82708

PM7_Electronic_Energy_ev -40966.40722

PM7_Dipole_Debye 10.88748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.067

PM7_LUMO_Energy_ev -3.737

PM7_COSMO_Area_square_ang 419.38

PM7_COSMO_Volue_cubic_ang 479.3

PM7_Electron_Affinity_ev 3.737

PM7_Ionization_Energy_ev 11.067

PM7_Energy_Gap_ev 7.33

PM7_Global_Hardness_ev 3.665

PM7_Global_Softness_ev 0.2728512960436562

PM7_Chemical_Potential_ev -7.402

PM7_Electronigativity_ev 7.402

PM7_Back_Donation_Energy_ev -0.91625

PM7_Electrophilicity_ev 7.474707230559345

OPENEYE_Name [3-phenyl-7-(3,4,5-trimethoxyanilino)-1~{H}-pyrazolo[3,4-c]pyridin-5-yl]methylammonium

SMILES c1ccc(cc1)c2c3cc(nc(c3[nH]n2)Nc4cc(c(c(c4)OC)OC)OC)C[NH3+]

Canonical_SMILES COc1cc(cc(c1OC)OC)Nc1nc(C[NH3+])cc2c1[nH]nc2c1ccccc1

InChI 1/C22H23N5O3/c1-28-17-10-14(11-18(29-2)21(17)30-3)24-22-20-16(9-15(12-23)25-22)19(26-27-20)13-7-5-4-6-8-13/h4-11H,12,23H2,1-3H3,(H,24,25)(H,26,27)/p+1/fC22H24N5O3/h23-24,27H/q+1

InChI_3D 1S/C22H23N5O3/c1-28-17-10-14(11-18(29-2)21(17)30-3)24-22-20-16(9-15(12-23)25-22)19(26-27-20)13-7-5-4-6-8-13/h4-11H,12,23H2,1-3H3,(H,24,25)(H,26,27)/p+1

AuxInfo 1/1/N:19,20,21,1,2,3,4,5,6,7,8,22,10,12,17,9,13,14,16,11,15,18,26,27,24,23,25,28,29,30/E:(1,2)(5,6)(7,8)(10,11)(17,18)(28,29)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d4s5;s9;d7s8;s7;d8;d13s14;s9s10;s6;d11;;;;s17;d16;d17s18;s11s23;s22;s12s18;s13s19;s14s20;s15s21;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;s26;s27;s26;/rC:3.6242,3.174,0;4.2954,2.4328,0;2.6454,2.969,0;3.9848,1.4768,0;2.3347,2.013,0;.868,.5079,0;.0035,-4.0032,0;-.8632,-2.5002,0;1.736,0,0;3.0029,1.262,0;1.736,-1.0071,0;.0011,-3.0032,0;-.8673,-4.5053,0;-1.734,-3.0023,0;-1.7405,-4.0074,0;2.6938,.311,0;;.868,-1.5037,0;.0023,-6.0033,0;-3.466,-2.9962,0;-2.6074,-5.5069,0;-.8675,.4975,0;3.2858,-.5036,0;0,-1.0058,0;2.6938,-1.3184,0;-1.735,.995,0;.8674,-2.5037,0;-.865,-5.5053,0;-2.5983,-2.4993,0;-2.6068,-4.5069,0;3.7787,3.6495,0;4.7844,2.5374,0;2.3114,3.3411,0;4.3204,1.1062,0;1.8453,1.9105,0;.868,1.0079,0;.4367,-4.2529,0;-.8622,-2.0002,0;.2512,-5.5697,0;-.2467,-6.4369,0;.4359,-6.2522,0;-3.7145,-2.5623,0;-3.8999,-3.2447,0;-3.2176,-3.4301,0;-2.1074,-5.5072,0;-3.1074,-5.5067,0;-2.6076,-6.0069,0;-.6187,.9312,0;-1.1162,.0637,0;2.8483,-1.7939,0;-1.9837,.5612,0;-1.4862,1.4287,0;1.3003,-2.7539,0;-2.1687,1.2437,0;

Duplicates CHEMBL5196781_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196781_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196781_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196781_p7.sdf

Formula	C₂₂H₂₄N₅O₃
MW	406.46
InChIKey	MUOWIESEBCJGBI-WIDNTRGWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.2092
PSA	108.93
MR	117.276
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.0867
PM7_Total_Energy_ev	-4833.82708
PM7_Electronic_Energy_ev	-40966.40722
PM7_Dipole_Debye	10.88748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.067
PM7_LUMO_Energy_ev	-3.737
PM7_COSMO_Area_square_ang	419.38
PM7_COSMO_Volue_cubic_ang	479.3
PM7_Electron_Affinity_ev	3.737
PM7_Ionization_Energy_ev	11.067
PM7_Energy_Gap_ev	7.33
PM7_Global_Hardness_ev	3.665
PM7_Global_Softness_ev	0.2728512960436562
PM7_Chemical_Potential_ev	-7.402
PM7_Electronigativity_ev	7.402
PM7_Back_Donation_Energy_ev	-0.91625
PM7_Electrophilicity_ev	7.474707230559345
OPENEYE_Name	[3-phenyl-7-(3,4,5-trimethoxyanilino)-1~{H}-pyrazolo[3,4-c]pyridin-5-yl]methylammonium
SMILES	c1ccc(cc1)c2c3cc(nc(c3[nH]n2)Nc4cc(c(c(c4)OC)OC)OC)C[NH3+]
Canonical_SMILES	COc1cc(cc(c1OC)OC)Nc1nc(C[NH3+])cc2c1[nH]nc2c1ccccc1
InChI	1/C22H23N5O3/c1-28-17-10-14(11-18(29-2)21(17)30-3)24-22-20-16(9-15(12-23)25-22)19(26-27-20)13-7-5-4-6-8-13/h4-11H,12,23H2,1-3H3,(H,24,25)(H,26,27)/p+1/fC22H24N5O3/h23-24,27H/q+1
InChI_3D	1S/C22H23N5O3/c1-28-17-10-14(11-18(29-2)21(17)30-3)24-22-20-16(9-15(12-23)25-22)19(26-27-20)13-7-5-4-6-8-13/h4-11H,12,23H2,1-3H3,(H,24,25)(H,26,27)/p+1
AuxInfo	1/1/N:19,20,21,1,2,3,4,5,6,7,8,22,10,12,17,9,13,14,16,11,15,18,26,27,24,23,25,28,29,30/E:(1,2)(5,6)(7,8)(10,11)(17,18)(28,29)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d4s5;s9;d7s8;s7;d8;d13s14;s9s10;s6;d11;;;;s17;d16;d17s18;s11s23;s22;s12s18;s13s19;s14s20;s15s21;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;s26;s27;s26;/rC:3.6242,3.174,0;4.2954,2.4328,0;2.6454,2.969,0;3.9848,1.4768,0;2.3347,2.013,0;.868,.5079,0;.0035,-4.0032,0;-.8632,-2.5002,0;1.736,0,0;3.0029,1.262,0;1.736,-1.0071,0;.0011,-3.0032,0;-.8673,-4.5053,0;-1.734,-3.0023,0;-1.7405,-4.0074,0;2.6938,.311,0;;.868,-1.5037,0;.0023,-6.0033,0;-3.466,-2.9962,0;-2.6074,-5.5069,0;-.8675,.4975,0;3.2858,-.5036,0;0,-1.0058,0;2.6938,-1.3184,0;-1.735,.995,0;.8674,-2.5037,0;-.865,-5.5053,0;-2.5983,-2.4993,0;-2.6068,-4.5069,0;3.7787,3.6495,0;4.7844,2.5374,0;2.3114,3.3411,0;4.3204,1.1062,0;1.8453,1.9105,0;.868,1.0079,0;.4367,-4.2529,0;-.8622,-2.0002,0;.2512,-5.5697,0;-.2467,-6.4369,0;.4359,-6.2522,0;-3.7145,-2.5623,0;-3.8999,-3.2447,0;-3.2176,-3.4301,0;-2.1074,-5.5072,0;-3.1074,-5.5067,0;-2.6076,-6.0069,0;-.6187,.9312,0;-1.1162,.0637,0;2.8483,-1.7939,0;-1.9837,.5612,0;-1.4862,1.4287,0;1.3003,-2.7539,0;-2.1687,1.2437,0;
Duplicates	CHEMBL5196781_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196781_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196781_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196781_p7.sdf