CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189274_p0 (2531335)

Formula C₂₉H₃₆N₆O₃

MW 516.64

InChIKey BEEPNOPDXUGEBT-SHHOZWNJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.36

logP 5.2275

PSA 96.56

MR 154.458

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.00068

PM7_Total_Energy_ev -6047.89209

PM7_Electronic_Energy_ev -59447.20533

PM7_Dipole_Debye 3.26745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.182

PM7_LUMO_Energy_ev -0.844

PM7_COSMO_Area_square_ang 537.88

PM7_COSMO_Volue_cubic_ang 641.11

PM7_Electron_Affinity_ev 0.844

PM7_Ionization_Energy_ev 8.182

PM7_Energy_Gap_ev 7.338

PM7_Global_Hardness_ev 3.669

PM7_Global_Softness_ev 0.2725538293813028

PM7_Chemical_Potential_ev -4.513

PM7_Electronigativity_ev 4.513

PM7_Back_Donation_Energy_ev -0.91725

PM7_Electrophilicity_ev 2.7755749523030797

OPENEYE_Name 5-[[(1-methyl-4-piperidyl)methylamino]methyl]-3-phenyl-~{N}-(3,4,5-trimethoxyphenyl)-1~{H}-pyrazolo[3,4-c]pyridin-7-amine

SMILES c1ccc(cc1)c2c3cc(nc(c3[nH]n2)Nc4cc(c(c(c4)OC)OC)OC)CNCC5CCN(CC5)C

Canonical_SMILES COc1cc(cc(c1OC)OC)Nc1nc(CNCC2CCN(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)/f/h31,34H

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)

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:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.0506,5.0574,0;-3.3776,3.9396,0;-2.6983,5.8262,0;-4.0252,4.7084,0;-2.3936,4.1181,0;-4.3331,6.4204,0;.0023,-6.0033,0;-3.466,-2.9962,0;-2.6074,-5.5069,0;-1.5181,.8706,0;-2.3885,2.3681,0;3.2858,-.5036,0;0,-1.0058,0;2.6938,-1.3184,0;-3.6888,5.6556,0;.8674,-2.5037,0;-2.3856,1.3681,0;-.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;-1.6176,4.8074,0;-1.7296,5.4408,0;-3.8098,3.6884,0;-3.2047,3.4704,0;-2.2652,6.0762,0;-2.8683,6.2964,0;-4.4597,4.9558,0;-4.3451,4.3241,0;-1.9011,4.0317,0;-3.9507,6.7425,0;-4.7155,6.0982,0;-4.6552,6.8028,0;.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;-1.7668,.4368,0;-1.2693,1.3043,0;-2.8885,2.3666,0;-1.8885,2.3695,0;2.8483,-1.7939,0;1.3003,-2.7539,0;-2.8178,1.1168,0;

Duplicates CHEMBL5189274_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189274_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189274_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189274_p0.sdf

Formula	C₂₉H₃₆N₆O₃
MW	516.64
InChIKey	BEEPNOPDXUGEBT-SHHOZWNJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.36
logP	5.2275
PSA	96.56
MR	154.458
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.00068
PM7_Total_Energy_ev	-6047.89209
PM7_Electronic_Energy_ev	-59447.20533
PM7_Dipole_Debye	3.26745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.182
PM7_LUMO_Energy_ev	-0.844
PM7_COSMO_Area_square_ang	537.88
PM7_COSMO_Volue_cubic_ang	641.11
PM7_Electron_Affinity_ev	0.844
PM7_Ionization_Energy_ev	8.182
PM7_Energy_Gap_ev	7.338
PM7_Global_Hardness_ev	3.669
PM7_Global_Softness_ev	0.2725538293813028
PM7_Chemical_Potential_ev	-4.513
PM7_Electronigativity_ev	4.513
PM7_Back_Donation_Energy_ev	-0.91725
PM7_Electrophilicity_ev	2.7755749523030797
OPENEYE_Name	5-[[(1-methyl-4-piperidyl)methylamino]methyl]-3-phenyl-~{N}-(3,4,5-trimethoxyphenyl)-1~{H}-pyrazolo[3,4-c]pyridin-7-amine
SMILES	c1ccc(cc1)c2c3cc(nc(c3[nH]n2)Nc4cc(c(c(c4)OC)OC)OC)CNCC5CCN(CC5)C
Canonical_SMILES	COc1cc(cc(c1OC)OC)Nc1nc(CNCC2CCN(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)/f/h31,34H
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)
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:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.0506,5.0574,0;-3.3776,3.9396,0;-2.6983,5.8262,0;-4.0252,4.7084,0;-2.3936,4.1181,0;-4.3331,6.4204,0;.0023,-6.0033,0;-3.466,-2.9962,0;-2.6074,-5.5069,0;-1.5181,.8706,0;-2.3885,2.3681,0;3.2858,-.5036,0;0,-1.0058,0;2.6938,-1.3184,0;-3.6888,5.6556,0;.8674,-2.5037,0;-2.3856,1.3681,0;-.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;-1.6176,4.8074,0;-1.7296,5.4408,0;-3.8098,3.6884,0;-3.2047,3.4704,0;-2.2652,6.0762,0;-2.8683,6.2964,0;-4.4597,4.9558,0;-4.3451,4.3241,0;-1.9011,4.0317,0;-3.9507,6.7425,0;-4.7155,6.0982,0;-4.6552,6.8028,0;.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;-1.7668,.4368,0;-1.2693,1.3043,0;-2.8885,2.3666,0;-1.8885,2.3695,0;2.8483,-1.7939,0;1.3003,-2.7539,0;-2.8178,1.1168,0;
Duplicates	CHEMBL5189274_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189274_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189274_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189274_p0.sdf