CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194728_p0 (2537360)

Formula C₃₅H₃₄N₁₄O₃

MW 698.75

InChIKey WENMCQOIGJKWQC-XXZBSTGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 52

Number_Rings 8

Number_Bonds 93

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 17

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP 2.5

logP 2.5758

PSA 196.77

MR 200.595

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 204.57613

PM7_Total_Energy_ev -8243.68472

PM7_Electronic_Energy_ev -102035.47453

PM7_Dipole_Debye 6.51661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.565

PM7_LUMO_Energy_ev -1.759

PM7_COSMO_Area_square_ang 539.25

PM7_COSMO_Volue_cubic_ang 836.49

PM7_Electron_Affinity_ev 1.759

PM7_Ionization_Energy_ev 8.565

PM7_Energy_Gap_ev 6.806

PM7_Global_Hardness_ev 3.403

PM7_Global_Softness_ev 0.29385836027034967

PM7_Chemical_Potential_ev -5.162

PM7_Electronigativity_ev 5.162

PM7_Back_Donation_Energy_ev -0.85075

PM7_Electrophilicity_ev 3.915110784601822

OPENEYE_Name 2-[3-[[2-[3-[[2-(4-benzylpiperazin-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)CN2CCN(CC2)CC(=O)Nc3c4cccnc4nn3CC(=O)Nc5c6cccnc6nn5CC(=O)Nc7c8cccnc8n[nH]7

Canonical_SMILES O=C(Nc1n(CC(=O)Nc2n(CC(=O)Nc3[nH]nc4c3cccn4)nc3c2cccn3)nc2c1cccn2)CN1CCN(CC1)Cc1ccccc1

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)/f/h39-41,43H

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)

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:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7023,-5.8575,0;1.5951,-4.8633,0;2.6146,-6.2671,0;;6.0937,6.3412,0;11.8658,-.4539,0;.868,.5079,0;6.3084,5.3587,0;10.865,-.3545,0;2.4085,-4.2726,0;3.428,-5.6765,0;0,-1.0058,0;5.1372,6.6521,0;12.4571,.3597,0;1.736,0,0;5.5571,4.6903,0;10.4615,.5667,0;3.329,-4.6762,0;1.736,-1.0071,0;4.5993,5.0016,0;11.0536,1.3814,0;2.6938,.311,0;5.5568,3.6832,0;9.5039,.8783,0;3.981,1.4699,0;7.886,3.061,0;8.1922,-1.1446,0;4.8403,-2.5068,0;5.8597,-3.9105,0;5.6535,-1.9162,0;6.6729,-3.3199,0;4.1382,-4.0886,0;4.2901,2.421,0;8.695,2.4731,0;7.383,-1.7322,0;.868,-1.5037,0;4.3953,5.9805,0;12.0477,1.2727,0;2.6938,-1.3184,0;4.0072,4.1869,0;10.4619,2.1963,0;3.2858,-.5036,0;4.5991,3.372,0;9.5039,1.8853,0;4.9473,-3.501,0;6.5739,-2.3198,0;3.0029,1.262,0;6.9725,2.6544,0;8.0879,-.15,0;4.6501,.7268,0;7.9907,4.0555,0;9.1056,-1.5515,0;1.2978,-6.1513,0;1.1381,-4.6605,0;2.6661,-6.7645,0;-.4337,.2487,0;6.4643,6.6768,0;12.0704,-.9102,0;.868,1.0079,0;6.7839,5.2042,0;10.571,-.7589,0;2.3549,-3.7755,0;3.8841,-5.8813,0;-.4327,-1.2564,0;5.0326,7.1411,0;12.9544,.308,0;4.3599,-2.6454,0;4.6208,-2.0575,0;6.2189,-4.2582,0;5.5792,-4.3244,0;5.2933,-1.5694,0;5.9316,-1.5006,0;7.1541,-3.184,0;6.8911,-3.7697,0;3.8444,-3.684,0;4.432,-4.4932,0;3.8145,2.5755,0;4.7656,2.2664,0;8.9889,2.8776,0;8.401,2.0687,0;7.6768,-2.1368,0;7.0892,-1.3276,0;3.7858,-.5036,0;2.6683,1.6336,0;6.9201,2.1572,0;7.6311,.0534,0;

Duplicates CHEMBL5194728_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194728_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194728_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194728_p0.sdf

Formula	C₃₅H₃₄N₁₄O₃
MW	698.75
InChIKey	WENMCQOIGJKWQC-XXZBSTGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	52
Number_Rings	8
Number_Bonds	93
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	17
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	2.5
logP	2.5758
PSA	196.77
MR	200.595
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	204.57613
PM7_Total_Energy_ev	-8243.68472
PM7_Electronic_Energy_ev	-102035.47453
PM7_Dipole_Debye	6.51661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.565
PM7_LUMO_Energy_ev	-1.759
PM7_COSMO_Area_square_ang	539.25
PM7_COSMO_Volue_cubic_ang	836.49
PM7_Electron_Affinity_ev	1.759
PM7_Ionization_Energy_ev	8.565
PM7_Energy_Gap_ev	6.806
PM7_Global_Hardness_ev	3.403
PM7_Global_Softness_ev	0.29385836027034967
PM7_Chemical_Potential_ev	-5.162
PM7_Electronigativity_ev	5.162
PM7_Back_Donation_Energy_ev	-0.85075
PM7_Electrophilicity_ev	3.915110784601822
OPENEYE_Name	2-[3-[[2-[3-[[2-(4-benzylpiperazin-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)CN2CCN(CC2)CC(=O)Nc3c4cccnc4nn3CC(=O)Nc5c6cccnc6nn5CC(=O)Nc7c8cccnc8n[nH]7
Canonical_SMILES	O=C(Nc1n(CC(=O)Nc2n(CC(=O)Nc3[nH]nc4c3cccn4)nc3c2cccn3)nc2c1cccn2)CN1CCN(CC1)Cc1ccccc1
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)/f/h39-41,43H
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)
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:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7023,-5.8575,0;1.5951,-4.8633,0;2.6146,-6.2671,0;;6.0937,6.3412,0;11.8658,-.4539,0;.868,.5079,0;6.3084,5.3587,0;10.865,-.3545,0;2.4085,-4.2726,0;3.428,-5.6765,0;0,-1.0058,0;5.1372,6.6521,0;12.4571,.3597,0;1.736,0,0;5.5571,4.6903,0;10.4615,.5667,0;3.329,-4.6762,0;1.736,-1.0071,0;4.5993,5.0016,0;11.0536,1.3814,0;2.6938,.311,0;5.5568,3.6832,0;9.5039,.8783,0;3.981,1.4699,0;7.886,3.061,0;8.1922,-1.1446,0;4.8403,-2.5068,0;5.8597,-3.9105,0;5.6535,-1.9162,0;6.6729,-3.3199,0;4.1382,-4.0886,0;4.2901,2.421,0;8.695,2.4731,0;7.383,-1.7322,0;.868,-1.5037,0;4.3953,5.9805,0;12.0477,1.2727,0;2.6938,-1.3184,0;4.0072,4.1869,0;10.4619,2.1963,0;3.2858,-.5036,0;4.5991,3.372,0;9.5039,1.8853,0;4.9473,-3.501,0;6.5739,-2.3198,0;3.0029,1.262,0;6.9725,2.6544,0;8.0879,-.15,0;4.6501,.7268,0;7.9907,4.0555,0;9.1056,-1.5515,0;1.2978,-6.1513,0;1.1381,-4.6605,0;2.6661,-6.7645,0;-.4337,.2487,0;6.4643,6.6768,0;12.0704,-.9102,0;.868,1.0079,0;6.7839,5.2042,0;10.571,-.7589,0;2.3549,-3.7755,0;3.8841,-5.8813,0;-.4327,-1.2564,0;5.0326,7.1411,0;12.9544,.308,0;4.3599,-2.6454,0;4.6208,-2.0575,0;6.2189,-4.2582,0;5.5792,-4.3244,0;5.2933,-1.5694,0;5.9316,-1.5006,0;7.1541,-3.184,0;6.8911,-3.7697,0;3.8444,-3.684,0;4.432,-4.4932,0;3.8145,2.5755,0;4.7656,2.2664,0;8.9889,2.8776,0;8.401,2.0687,0;7.6768,-2.1368,0;7.0892,-1.3276,0;3.7858,-.5036,0;2.6683,1.6336,0;6.9201,2.1572,0;7.6311,.0534,0;
Duplicates	CHEMBL5194728_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194728_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194728_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194728_p0.sdf