CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194728_p7 (2537361)

Formula C₃₅H₃₅N₁₄O₃

MW 699.75

InChIKey WENMCQOIGJKWQC-AZHTVGSKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 87

Number_Heavy_Atoms 52

Number_Rings 8

Number_Bonds 94

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 17

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP 2.5

logP 2.79

PSA 197.97

MR 201.558

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 341.68958

PM7_Total_Energy_ev -8251.10318

PM7_Electronic_Energy_ev -102287.75074

PM7_Dipole_Debye 9.20342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.994

PM7_LUMO_Energy_ev -4.029

PM7_COSMO_Area_square_ang 568.97

PM7_COSMO_Volue_cubic_ang 822.93

PM7_Electron_Affinity_ev 4.029

PM7_Ionization_Energy_ev 10.994

PM7_Energy_Gap_ev 6.965

PM7_Global_Hardness_ev 3.4825

PM7_Global_Softness_ev 0.2871500358937545

PM7_Chemical_Potential_ev -7.5115

PM7_Electronigativity_ev 7.5115

PM7_Back_Donation_Energy_ev -0.870625

PM7_Electrophilicity_ev 8.100880437903804

OPENEYE_Name 2-[3-[[2-[3-[[2-(4-benzylpiperazin-1-ium-1-yl)acetyl]amino]pyrazolo[3,4-b]pyridin-2-yl]acetyl]amino]pyrazolo[3,4-b]pyridin-2-yl]-~{N}-(2~{H}-pyrazolo[3,4-b]pyridin-3-yl)acetamide

SMILES c1ccc(cc1)CN2CC[NH+](CC2)CC(=O)Nc3c4cccnc4nn3CC(=O)Nc5c6cccnc6nn5CC(=O)Nc7c8cccnc8n[nH]7

Canonical_SMILES O=C(Cn1nc2c(c1NC(=O)C[NH+]1CCN(CC1)Cc1ccccc1)cccn2)Nc1n(CC(=O)Nc2[nH]nc3c2cccn3)nc2c1cccn2

InChI 1/C35H34N14O3/c50-27(20-47-17-15-46(16-18-47)19-23-7-2-1-3-8-23)40-34-25-10-5-13-37-31(25)45-49(34)22-29(52)41-35-26-11-6-14-38-32(26)44-48(35)21-28(51)39-33-24-9-4-12-36-30(24)42-43-33/h1-14H,15-22H2,(H,40,50)(H,41,52)(H2,36,39,42,43,51)/p+1/fC35H35N14O3/h39-41,43,47H/q+1

InChI_3D 1S/C35H34N14O3/c50-27(20-47-17-15-46(16-18-47)19-23-7-2-1-3-8-23)40-34-25-10-5-13-37-31(25)45-49(34)22-29(52)41-35-26-11-6-14-38-32(26)44-48(35)21-28(51)39-33-24-9-4-12-36-30(24)42-43-33/h1-14H,15-22H2,(H,40,50)(H,41,52)(H2,36,39,42,43,51)/p+1

AuxInfo 1/1/N:1,2,3,4,6,5,10,11,7,9,8,12,14,13,28,29,30,31,32,35,33,34,18,15,17,16,27,25,26,19,21,20,22,24,23,36,38,37,47,49,48,39,42,40,41,45,46,43,44,52,50,51/E:(2,3)(7,8)(15,16)(17,18)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5;d6;s2;d3;s4;s5;s6;s7;s8;s9;d10s11;s15;s16;s17;d15;d16;d17;;;;;;s28;s29;s18;s25;s26;s27;d12s19;d13s20;d14s21;d19;d20;d21;s22s39;s23s33s40;s24s34s41;s28s29s32;s30s31s35;s22s25;s23s26;s24s27;d25;d26;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s42;s47;s48;s49;s46;/rC:9.5464,10.8606,0;8.9299,10.0732,0;10.5374,10.7262,0;;6.0937,6.3412,0;11.4398,-1.04,0;.868,.5079,0;6.3084,5.3587,0;11.0362,-.1189,0;9.3083,9.1419,0;10.9157,9.7949,0;0,-1.0058,0;5.1372,6.6521,0;10.8486,-1.8537,0;1.736,0,0;5.5571,4.6903,0;10.0355,-.0195,0;10.3031,8.998,0;1.736,-1.0071,0;4.5993,5.0016,0;9.4435,-.8342,0;2.6938,.311,0;5.5568,3.6832,0;9.4434,.7951,0;3.981,1.4699,0;6.8678,1.6599,0;10.9624,2.6673,0;10.4394,6.3576,0;12.0467,7.0105,0;10.8177,5.4264,0;12.425,6.0793,0;10.6794,8.0716,0;4.2901,2.421,0;7.6767,1.072,0;11.2715,3.6184,0;.868,-1.5037,0;4.3953,5.9805,0;9.8537,-1.7462,0;2.6938,-1.3184,0;4.0072,4.1869,0;8.4856,-.523,0;3.2858,-.5036,0;4.5991,3.372,0;8.4857,.4841,0;11.0558,7.1451,0;11.8123,5.2827,0;3.0029,1.262,0;6.9725,2.6544,0;9.9843,2.4595,0;4.6501,.7268,0;5.9542,1.2533,0;11.6315,1.9242,0;9.3582,11.3239,0;8.4348,10.1426,0;10.8439,11.1212,0;-.4337,.2487,0;6.4643,6.6768,0;11.937,-1.0937,0;.868,1.0079,0;6.7839,5.2042,0;11.3301,.2856,0;9,8.7483,0;11.4112,9.7277,0;-.4327,-1.2564,0;5.0326,7.1411,0;11.0513,-2.3107,0;10.1048,6.7292,0;10.0157,6.0923,0;12.5355,7.1159,0;12.0274,7.5102,0;10.3286,5.3225,0;10.8342,4.9267,0;12.7616,5.7097,0;12.848,6.3459,0;10.2162,7.8834,0;11.1427,8.2598,0;3.8145,2.5755,0;4.7656,2.2664,0;7.3828,.6675,0;7.9707,1.4765,0;11.747,3.4638,0;10.796,3.7729,0;3.7858,-.5036,0;2.6683,1.6336,0;7.4293,2.8577,0;9.6497,2.831,0;12.2547,5.0497,0;

Duplicates CHEMBL5194728_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194728_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194728_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194728_p7.sdf

Formula	C₃₅H₃₅N₁₄O₃
MW	699.75
InChIKey	WENMCQOIGJKWQC-AZHTVGSKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	87
Number_Heavy_Atoms	52
Number_Rings	8
Number_Bonds	94
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	17
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	2.5
logP	2.79
PSA	197.97
MR	201.558
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	341.68958
PM7_Total_Energy_ev	-8251.10318
PM7_Electronic_Energy_ev	-102287.75074
PM7_Dipole_Debye	9.20342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.994
PM7_LUMO_Energy_ev	-4.029
PM7_COSMO_Area_square_ang	568.97
PM7_COSMO_Volue_cubic_ang	822.93
PM7_Electron_Affinity_ev	4.029
PM7_Ionization_Energy_ev	10.994
PM7_Energy_Gap_ev	6.965
PM7_Global_Hardness_ev	3.4825
PM7_Global_Softness_ev	0.2871500358937545
PM7_Chemical_Potential_ev	-7.5115
PM7_Electronigativity_ev	7.5115
PM7_Back_Donation_Energy_ev	-0.870625
PM7_Electrophilicity_ev	8.100880437903804
OPENEYE_Name	2-[3-[[2-[3-[[2-(4-benzylpiperazin-1-ium-1-yl)acetyl]amino]pyrazolo[3,4-b]pyridin-2-yl]acetyl]amino]pyrazolo[3,4-b]pyridin-2-yl]-~{N}-(2~{H}-pyrazolo[3,4-b]pyridin-3-yl)acetamide
SMILES	c1ccc(cc1)CN2CC[NH+](CC2)CC(=O)Nc3c4cccnc4nn3CC(=O)Nc5c6cccnc6nn5CC(=O)Nc7c8cccnc8n[nH]7
Canonical_SMILES	O=C(Cn1nc2c(c1NC(=O)C[NH+]1CCN(CC1)Cc1ccccc1)cccn2)Nc1n(CC(=O)Nc2[nH]nc3c2cccn3)nc2c1cccn2
InChI	1/C35H34N14O3/c50-27(20-47-17-15-46(16-18-47)19-23-7-2-1-3-8-23)40-34-25-10-5-13-37-31(25)45-49(34)22-29(52)41-35-26-11-6-14-38-32(26)44-48(35)21-28(51)39-33-24-9-4-12-36-30(24)42-43-33/h1-14H,15-22H2,(H,40,50)(H,41,52)(H2,36,39,42,43,51)/p+1/fC35H35N14O3/h39-41,43,47H/q+1
InChI_3D	1S/C35H34N14O3/c50-27(20-47-17-15-46(16-18-47)19-23-7-2-1-3-8-23)40-34-25-10-5-13-37-31(25)45-49(34)22-29(52)41-35-26-11-6-14-38-32(26)44-48(35)21-28(51)39-33-24-9-4-12-36-30(24)42-43-33/h1-14H,15-22H2,(H,40,50)(H,41,52)(H2,36,39,42,43,51)/p+1
AuxInfo	1/1/N:1,2,3,4,6,5,10,11,7,9,8,12,14,13,28,29,30,31,32,35,33,34,18,15,17,16,27,25,26,19,21,20,22,24,23,36,38,37,47,49,48,39,42,40,41,45,46,43,44,52,50,51/E:(2,3)(7,8)(15,16)(17,18)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5;d6;s2;d3;s4;s5;s6;s7;s8;s9;d10s11;s15;s16;s17;d15;d16;d17;;;;;;s28;s29;s18;s25;s26;s27;d12s19;d13s20;d14s21;d19;d20;d21;s22s39;s23s33s40;s24s34s41;s28s29s32;s30s31s35;s22s25;s23s26;s24s27;d25;d26;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s42;s47;s48;s49;s46;/rC:9.5464,10.8606,0;8.9299,10.0732,0;10.5374,10.7262,0;;6.0937,6.3412,0;11.4398,-1.04,0;.868,.5079,0;6.3084,5.3587,0;11.0362,-.1189,0;9.3083,9.1419,0;10.9157,9.7949,0;0,-1.0058,0;5.1372,6.6521,0;10.8486,-1.8537,0;1.736,0,0;5.5571,4.6903,0;10.0355,-.0195,0;10.3031,8.998,0;1.736,-1.0071,0;4.5993,5.0016,0;9.4435,-.8342,0;2.6938,.311,0;5.5568,3.6832,0;9.4434,.7951,0;3.981,1.4699,0;6.8678,1.6599,0;10.9624,2.6673,0;10.4394,6.3576,0;12.0467,7.0105,0;10.8177,5.4264,0;12.425,6.0793,0;10.6794,8.0716,0;4.2901,2.421,0;7.6767,1.072,0;11.2715,3.6184,0;.868,-1.5037,0;4.3953,5.9805,0;9.8537,-1.7462,0;2.6938,-1.3184,0;4.0072,4.1869,0;8.4856,-.523,0;3.2858,-.5036,0;4.5991,3.372,0;8.4857,.4841,0;11.0558,7.1451,0;11.8123,5.2827,0;3.0029,1.262,0;6.9725,2.6544,0;9.9843,2.4595,0;4.6501,.7268,0;5.9542,1.2533,0;11.6315,1.9242,0;9.3582,11.3239,0;8.4348,10.1426,0;10.8439,11.1212,0;-.4337,.2487,0;6.4643,6.6768,0;11.937,-1.0937,0;.868,1.0079,0;6.7839,5.2042,0;11.3301,.2856,0;9,8.7483,0;11.4112,9.7277,0;-.4327,-1.2564,0;5.0326,7.1411,0;11.0513,-2.3107,0;10.1048,6.7292,0;10.0157,6.0923,0;12.5355,7.1159,0;12.0274,7.5102,0;10.3286,5.3225,0;10.8342,4.9267,0;12.7616,5.7097,0;12.848,6.3459,0;10.2162,7.8834,0;11.1427,8.2598,0;3.8145,2.5755,0;4.7656,2.2664,0;7.3828,.6675,0;7.9707,1.4765,0;11.747,3.4638,0;10.796,3.7729,0;3.7858,-.5036,0;2.6683,1.6336,0;7.4293,2.8577,0;9.6497,2.831,0;12.2547,5.0497,0;
Duplicates	CHEMBL5194728_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194728_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194728_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194728_p7.sdf