CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190076_p7 (2532251)

Formula C₂₉H₃₈N₉O

MW 528.68

InChIKey JOCJOJHKDUXVEF-NGBIQHBDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.14

logP 4.6743

PSA 98.67

MR 168.184

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 246.79829

PM7_Total_Energy_ev -6037.40658

PM7_Electronic_Energy_ev -64940.47185

PM7_Dipole_Debye 27.48341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.322

PM7_LUMO_Energy_ev -3.565

PM7_COSMO_Area_square_ang 515.88

PM7_COSMO_Volue_cubic_ang 652.38

PM7_Electron_Affinity_ev 3.565

PM7_Ionization_Energy_ev 9.322

PM7_Energy_Gap_ev 5.757

PM7_Global_Hardness_ev 2.8785

PM7_Global_Softness_ev 0.3474031613687685

PM7_Chemical_Potential_ev -6.4435

PM7_Electronigativity_ev 6.4435

PM7_Back_Donation_Energy_ev -0.719625

PM7_Electrophilicity_ev 7.211862471773493

OPENEYE_Name ~{N}4-(1~{H}-indazol-6-yl)-~{N}2-[2-methoxy-4-[4-(4-methylpiperazin-4-ium-1-yl)-1-piperidyl]phenyl]-5-methyl-pyrimidine-2,4-diamine

SMILES c1cc(cc2c1cn[nH]2)Nc3c(cnc(n3)Nc4ccc(cc4OC)N5CCC(CC5)N6CC[NH+](CC6)C)C

Canonical_SMILES COc1cc(ccc1Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]nc2)C)N1CCC(CC1)N1CC[N@H+](CC1)C

InChI 1/C29H37N9O/c1-20-18-30-29(34-28(20)32-22-5-4-21-19-31-35-26(21)16-22)33-25-7-6-24(17-27(25)39-3)37-10-8-23(9-11-37)38-14-12-36(2)13-15-38/h4-7,16-19,23H,8-15H2,1-3H3,(H,31,35)(H2,30,32,33,34)/p+1/fC29H38N9O/h32-33,35-36H/q+1

InChI_3D 1S/C29H37N9O/c1-20-18-30-29(34-28(20)32-22-5-4-21-19-31-35-26(21)16-22)33-25-7-6-24(17-27(25)39-3)37-10-8-23(9-11-37)38-14-12-36(2)13-15-38/h4-7,16-19,23H,8-15H2,1-3H3,(H,31,35)(H2,30,32,33,34)/p+1

AuxInfo 1/1/N:27,28,29,1,3,2,4,18,19,20,21,24,25,22,23,5,6,8,7,10,9,13,26,12,14,11,15,16,17,30,31,37,38,32,33,36,34,35,39/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1s7;d8;s5d9;s2d6;s3d5;s4;s6d14;s10;;;;s18;s19;;;s22;s23;s18s19;s10;;;s8d17;d7;d16s17;s11s31;s12s20s21;s22s23s26;s24s25s28;s13s16;s14s17;s15s29;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s33;s37;s38;s36;/rC:.868,-.4979,0;-4.307,-3.5195,0;;-3.4439,-3.0145,0;.868,1.5137,0;-5.1876,-2.0245,0;2.6938,-.3126,0;-3.4671,.9955,0;1.736,-.0013,0;-2.5981,1.5006,0;1.736,1.0058,0;-5.1788,-3.0296,0;0,1.0058,0;-3.4527,-2.0093,0;-4.3246,-1.5092,0;-1.732,1.0008,0;-2.5953,-.5043,0;-7.7835,-3.5614,0;-6.9007,-5.055,0;-6.9181,-3.05,0;-6.0353,-4.5436,0;-7.7018,-6.9696,0;-9.3374,-6.3913,0;-8.0368,-7.9172,0;-9.6724,-7.3389,0;-7.7704,-4.5614,0;-2.5997,2.5006,0;-8.4069,-9.7442,0;-5.2037,-.0168,0;-3.47,-.0094,0;3.2858,.5022,0;-1.7264,.0008,0;2.6938,1.3168,0;-6.0397,-3.5385,0;-8.3537,-6.2113,0;-9.0238,-8.1065,0;-.8675,1.5033,0;-2.5895,-1.5043,0;-4.3333,-.5092,0;.8677,-.9979,0;-4.3026,-4.0195,0;-.4327,-.2506,0;-3.009,-3.2613,0;.868,2.0137,0;-5.6235,-1.7796,0;2.8483,-.7881,0;-3.9001,1.2455,0;-8.2748,-3.6542,0;-7.9597,-3.0935,0;-6.5758,-5.4351,0;-7.2189,-5.4407,0;-7.2442,-2.6709,0;-6.6022,-2.6624,0;-5.5435,-4.4537,0;-5.8605,-5.012,0;-7.3846,-6.583,0;-7.2662,-7.2151,0;-9.8305,-6.3086,0;-9.3411,-5.8913,0;-7.5435,-7.9985,0;-8.0303,-8.4171,0;-9.9917,-7.7237,0;-10.1072,-7.0921,0;-8.2637,-4.48,0;-2.0997,2.5014,0;-3.0997,2.4999,0;-2.6004,3.0006,0;-8.8748,-9.9204,0;-7.939,-9.568,0;-8.2307,-10.2121,0;-5.4499,-.452,0;-4.9575,.4183,0;-5.6389,.2294,0;2.8483,1.7923,0;-.8689,2.0033,0;-2.1551,-1.7518,0;-9.4549,-8.3597,0;

Duplicates CHEMBL5190076_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190076_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190076_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190076_p7.sdf

Formula	C₂₉H₃₈N₉O
MW	528.68
InChIKey	JOCJOJHKDUXVEF-NGBIQHBDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.14
logP	4.6743
PSA	98.67
MR	168.184
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	246.79829
PM7_Total_Energy_ev	-6037.40658
PM7_Electronic_Energy_ev	-64940.47185
PM7_Dipole_Debye	27.48341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.322
PM7_LUMO_Energy_ev	-3.565
PM7_COSMO_Area_square_ang	515.88
PM7_COSMO_Volue_cubic_ang	652.38
PM7_Electron_Affinity_ev	3.565
PM7_Ionization_Energy_ev	9.322
PM7_Energy_Gap_ev	5.757
PM7_Global_Hardness_ev	2.8785
PM7_Global_Softness_ev	0.3474031613687685
PM7_Chemical_Potential_ev	-6.4435
PM7_Electronigativity_ev	6.4435
PM7_Back_Donation_Energy_ev	-0.719625
PM7_Electrophilicity_ev	7.211862471773493
OPENEYE_Name	~{N}4-(1~{H}-indazol-6-yl)-~{N}2-[2-methoxy-4-[4-(4-methylpiperazin-4-ium-1-yl)-1-piperidyl]phenyl]-5-methyl-pyrimidine-2,4-diamine
SMILES	c1cc(cc2c1cn[nH]2)Nc3c(cnc(n3)Nc4ccc(cc4OC)N5CCC(CC5)N6CC[NH+](CC6)C)C
Canonical_SMILES	COc1cc(ccc1Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]nc2)C)N1CCC(CC1)N1CC[N@H+](CC1)C
InChI	1/C29H37N9O/c1-20-18-30-29(34-28(20)32-22-5-4-21-19-31-35-26(21)16-22)33-25-7-6-24(17-27(25)39-3)37-10-8-23(9-11-37)38-14-12-36(2)13-15-38/h4-7,16-19,23H,8-15H2,1-3H3,(H,31,35)(H2,30,32,33,34)/p+1/fC29H38N9O/h32-33,35-36H/q+1
InChI_3D	1S/C29H37N9O/c1-20-18-30-29(34-28(20)32-22-5-4-21-19-31-35-26(21)16-22)33-25-7-6-24(17-27(25)39-3)37-10-8-23(9-11-37)38-14-12-36(2)13-15-38/h4-7,16-19,23H,8-15H2,1-3H3,(H,31,35)(H2,30,32,33,34)/p+1
AuxInfo	1/1/N:27,28,29,1,3,2,4,18,19,20,21,24,25,22,23,5,6,8,7,10,9,13,26,12,14,11,15,16,17,30,31,37,38,32,33,36,34,35,39/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1s7;d8;s5d9;s2d6;s3d5;s4;s6d14;s10;;;;s18;s19;;;s22;s23;s18s19;s10;;;s8d17;d7;d16s17;s11s31;s12s20s21;s22s23s26;s24s25s28;s13s16;s14s17;s15s29;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s33;s37;s38;s36;/rC:.868,-.4979,0;-4.307,-3.5195,0;;-3.4439,-3.0145,0;.868,1.5137,0;-5.1876,-2.0245,0;2.6938,-.3126,0;-3.4671,.9955,0;1.736,-.0013,0;-2.5981,1.5006,0;1.736,1.0058,0;-5.1788,-3.0296,0;0,1.0058,0;-3.4527,-2.0093,0;-4.3246,-1.5092,0;-1.732,1.0008,0;-2.5953,-.5043,0;-7.7835,-3.5614,0;-6.9007,-5.055,0;-6.9181,-3.05,0;-6.0353,-4.5436,0;-7.7018,-6.9696,0;-9.3374,-6.3913,0;-8.0368,-7.9172,0;-9.6724,-7.3389,0;-7.7704,-4.5614,0;-2.5997,2.5006,0;-8.4069,-9.7442,0;-5.2037,-.0168,0;-3.47,-.0094,0;3.2858,.5022,0;-1.7264,.0008,0;2.6938,1.3168,0;-6.0397,-3.5385,0;-8.3537,-6.2113,0;-9.0238,-8.1065,0;-.8675,1.5033,0;-2.5895,-1.5043,0;-4.3333,-.5092,0;.8677,-.9979,0;-4.3026,-4.0195,0;-.4327,-.2506,0;-3.009,-3.2613,0;.868,2.0137,0;-5.6235,-1.7796,0;2.8483,-.7881,0;-3.9001,1.2455,0;-8.2748,-3.6542,0;-7.9597,-3.0935,0;-6.5758,-5.4351,0;-7.2189,-5.4407,0;-7.2442,-2.6709,0;-6.6022,-2.6624,0;-5.5435,-4.4537,0;-5.8605,-5.012,0;-7.3846,-6.583,0;-7.2662,-7.2151,0;-9.8305,-6.3086,0;-9.3411,-5.8913,0;-7.5435,-7.9985,0;-8.0303,-8.4171,0;-9.9917,-7.7237,0;-10.1072,-7.0921,0;-8.2637,-4.48,0;-2.0997,2.5014,0;-3.0997,2.4999,0;-2.6004,3.0006,0;-8.8748,-9.9204,0;-7.939,-9.568,0;-8.2307,-10.2121,0;-5.4499,-.452,0;-4.9575,.4183,0;-5.6389,.2294,0;2.8483,1.7923,0;-.8689,2.0033,0;-2.1551,-1.7518,0;-9.4549,-8.3597,0;
Duplicates	CHEMBL5190076_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190076_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190076_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190076_p7.sdf