CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189274_p7 (2531336)

Formula C₂₉H₃₈N₆O₃

MW 518.66

InChIKey BEEPNOPDXUGEBT-OFTWUKQMNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 76

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.36

logP 4.0246

PSA 102.34

MR 156.678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 336.08973

PM7_Total_Energy_ev -6060.83156

PM7_Electronic_Energy_ev -62845.87194

PM7_Dipole_Debye 26.41691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.711

PM7_LUMO_Energy_ev -5.877

PM7_COSMO_Area_square_ang 520.42

PM7_COSMO_Volue_cubic_ang 639.93

PM7_Electron_Affinity_ev 5.877

PM7_Ionization_Energy_ev 12.711

PM7_Energy_Gap_ev 6.834

PM7_Global_Hardness_ev 3.417

PM7_Global_Softness_ev 0.292654375182909

PM7_Chemical_Potential_ev -9.294

PM7_Electronigativity_ev 9.294

PM7_Back_Donation_Energy_ev -0.85425

PM7_Electrophilicity_ev 12.639513608428446

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

SMILES c1ccc(cc1)c2c3cc(nc(c3[nH]n2)Nc4cc(c(c(c4)OC)OC)OC)C[NH2+]CC5CC[NH+](CC5)C

Canonical_SMILES COc1cc(cc(c1OC)OC)Nc1nc(C[NH2+]C[C@@H]2CC[N@H+](CC2)C)cc2c1[nH]nc2c1ccccc1

InChI 1/C29H36N6O3/c1-35-12-10-19(11-13-35)17-30-18-22-14-23-26(20-8-6-5-7-9-20)33-34-27(23)29(32-22)31-21-15-24(36-2)28(38-4)25(16-21)37-3/h5-9,14-16,19,30H,10-13,17-18H2,1-4H3,(H,31,32)(H,33,34)/p+2/fC29H38N6O3/h30-31,34-35H/q+2

InChI_3D 1S/C29H36N6O3/c1-35-12-10-19(11-13-35)17-30-18-22-14-23-26(20-8-6-5-7-9-20)33-34-27(23)29(32-22)31-21-15-24(36-2)28(38-4)25(16-21)37-3/h5-9,14-16,19,30H,10-13,17-18H2,1-4H3,(H,31,32)(H,33,34)/p+2

AuxInfo 1/1/N:24,25,26,27,1,2,3,4,5,19,20,21,22,6,7,8,29,28,23,10,12,17,9,13,14,16,11,15,18,35,34,31,30,32,33,36,37,38/E:(2,3)(6,7)(8,9)(10,11)(12,13)(15,16)(24,25)(36,37)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d4s5;s9;d7s8;s7;d8;d13s14;s9s10;s6;d11;;;s19;s20;s19s20;;;;;s17;s23;d16;d17s18;s11s30;s21s22s24;s12s18;s28s29;s13s25;s14s26;s15s27;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s32;s34;s35;s33;s35;/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;-4.7626,3.1297,0;-4.458,1.4216,0;-5.7522,2.9532,0;-5.4476,1.2452,0;-4.1205,2.363,0;-6.9657,2.5101,0;.0023,-6.0033,0;-3.466,-2.9962,0;-2.6074,-5.5069,0;-.8675,.4975,0;-2.6024,1.4924,0;3.2858,-.5036,0;0,-1.0058,0;2.6938,-1.3184,0;-6.0997,2.0101,0;.8674,-2.5037,0;-1.735,.995,0;-.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;-4.3296,3.3797,0;-4.9341,3.5994,0;-4.4565,.9217,0;-3.9653,1.3367,0;-5.7522,3.4532,0;-6.2444,3.041,0;-5.8791,.9926,0;-5.2747,.776,0;-3.7995,2.7464,0;-7.2157,2.0771,0;-6.7157,2.9431,0;-7.3987,2.7601,0;.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;-2.8512,1.0587,0;-2.3537,1.9262,0;2.8483,-1.7939,0;1.3003,-2.7539,0;-1.4862,1.4287,0;-6.4196,1.6258,0;-1.9837,.5612,0;

Duplicates CHEMBL5189274_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189274_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189274_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189274_p7.sdf

Formula	C₂₉H₃₈N₆O₃
MW	518.66
InChIKey	BEEPNOPDXUGEBT-OFTWUKQMNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	76
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.36
logP	4.0246
PSA	102.34
MR	156.678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	336.08973
PM7_Total_Energy_ev	-6060.83156
PM7_Electronic_Energy_ev	-62845.87194
PM7_Dipole_Debye	26.41691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.711
PM7_LUMO_Energy_ev	-5.877
PM7_COSMO_Area_square_ang	520.42
PM7_COSMO_Volue_cubic_ang	639.93
PM7_Electron_Affinity_ev	5.877
PM7_Ionization_Energy_ev	12.711
PM7_Energy_Gap_ev	6.834
PM7_Global_Hardness_ev	3.417
PM7_Global_Softness_ev	0.292654375182909
PM7_Chemical_Potential_ev	-9.294
PM7_Electronigativity_ev	9.294
PM7_Back_Donation_Energy_ev	-0.85425
PM7_Electrophilicity_ev	12.639513608428446
OPENEYE_Name	(1-methylpiperidin-1-ium-4-yl)methyl-[[3-phenyl-7-(3,4,5-trimethoxyanilino)-1~{H}-pyrazolo[3,4-c]pyridin-5-yl]methyl]ammonium
SMILES	c1ccc(cc1)c2c3cc(nc(c3[nH]n2)Nc4cc(c(c(c4)OC)OC)OC)C[NH2+]CC5CC[NH+](CC5)C
Canonical_SMILES	COc1cc(cc(c1OC)OC)Nc1nc(C[NH2+]C[C@@H]2CC[N@H+](CC2)C)cc2c1[nH]nc2c1ccccc1
InChI	1/C29H36N6O3/c1-35-12-10-19(11-13-35)17-30-18-22-14-23-26(20-8-6-5-7-9-20)33-34-27(23)29(32-22)31-21-15-24(36-2)28(38-4)25(16-21)37-3/h5-9,14-16,19,30H,10-13,17-18H2,1-4H3,(H,31,32)(H,33,34)/p+2/fC29H38N6O3/h30-31,34-35H/q+2
InChI_3D	1S/C29H36N6O3/c1-35-12-10-19(11-13-35)17-30-18-22-14-23-26(20-8-6-5-7-9-20)33-34-27(23)29(32-22)31-21-15-24(36-2)28(38-4)25(16-21)37-3/h5-9,14-16,19,30H,10-13,17-18H2,1-4H3,(H,31,32)(H,33,34)/p+2
AuxInfo	1/1/N:24,25,26,27,1,2,3,4,5,19,20,21,22,6,7,8,29,28,23,10,12,17,9,13,14,16,11,15,18,35,34,31,30,32,33,36,37,38/E:(2,3)(6,7)(8,9)(10,11)(12,13)(15,16)(24,25)(36,37)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d4s5;s9;d7s8;s7;d8;d13s14;s9s10;s6;d11;;;s19;s20;s19s20;;;;;s17;s23;d16;d17s18;s11s30;s21s22s24;s12s18;s28s29;s13s25;s14s26;s15s27;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s32;s34;s35;s33;s35;/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;-4.7626,3.1297,0;-4.458,1.4216,0;-5.7522,2.9532,0;-5.4476,1.2452,0;-4.1205,2.363,0;-6.9657,2.5101,0;.0023,-6.0033,0;-3.466,-2.9962,0;-2.6074,-5.5069,0;-.8675,.4975,0;-2.6024,1.4924,0;3.2858,-.5036,0;0,-1.0058,0;2.6938,-1.3184,0;-6.0997,2.0101,0;.8674,-2.5037,0;-1.735,.995,0;-.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;-4.3296,3.3797,0;-4.9341,3.5994,0;-4.4565,.9217,0;-3.9653,1.3367,0;-5.7522,3.4532,0;-6.2444,3.041,0;-5.8791,.9926,0;-5.2747,.776,0;-3.7995,2.7464,0;-7.2157,2.0771,0;-6.7157,2.9431,0;-7.3987,2.7601,0;.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;-2.8512,1.0587,0;-2.3537,1.9262,0;2.8483,-1.7939,0;1.3003,-2.7539,0;-1.4862,1.4287,0;-6.4196,1.6258,0;-1.9837,.5612,0;
Duplicates	CHEMBL5189274_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189274_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189274_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189274_p7.sdf