CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190076_p0 (2532250)

Formula C₂₉H₃₇N₉O

MW 527.67

InChIKey JOCJOJHKDUXVEF-YFIHXOOSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.14

logP 4.4601

PSA 97.47

MR 167.221

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.62738

PM7_Total_Energy_ev -6029.86556

PM7_Electronic_Energy_ev -60897.66551

PM7_Dipole_Debye 1.87204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.59

PM7_LUMO_Energy_ev -0.442

PM7_COSMO_Area_square_ang 549.41

PM7_COSMO_Volue_cubic_ang 646

PM7_Electron_Affinity_ev 0.442

PM7_Ionization_Energy_ev 7.59

PM7_Energy_Gap_ev 7.148

PM7_Global_Hardness_ev 3.574

PM7_Global_Softness_ev 0.27979854504756574

PM7_Chemical_Potential_ev -4.016

PM7_Electronigativity_ev 4.016

PM7_Back_Donation_Energy_ev -0.8935

PM7_Electrophilicity_ev 2.2563312814773364

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

SMILES c1cc(cc2c1cn[nH]2)Nc3c(cnc(n3)Nc4ccc(cc4OC)N5CCC(CC5)N6CCN(CC6)C)C

Canonical_SMILES COc1cc(ccc1Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]nc2)C)N1CCC(CC1)N1CCN(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)/f/h32-33,35H

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)

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:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-6.9007,-5.055,0;-7.7835,-3.5614,0;-6.0353,-4.5436,0;-6.9181,-3.05,0;-9.847,-3.34,0;-10.1291,-5.0517,0;-10.8387,-3.1765,0;-11.1208,-4.8882,0;-7.7704,-4.5614,0;-2.5997,2.5006,0;-12.4672,-3.7872,0;-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;-9.4971,-4.2767,0;-11.4805,-3.9498,0;-.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;-7.2189,-5.4407,0;-6.5758,-5.4351,0;-7.9597,-3.0935,0;-8.2748,-3.6542,0;-5.8605,-5.012,0;-5.5435,-4.4537,0;-6.6022,-2.6624,0;-7.2442,-2.6709,0;-9.3554,-3.2486,0;-9.8521,-2.84,0;-10.2944,-5.5236,0;-9.6929,-5.296,0;-10.672,-2.7051,0;-11.2735,-2.9297,0;-11.6119,-4.9824,0;-11.1143,-5.3882,0;-7.937,-5.0328,0;-2.0997,2.5014,0;-3.0997,2.4999,0;-2.6004,3.0006,0;-12.3859,-3.2938,0;-12.5485,-4.2805,0;-12.9605,-3.7059,0;-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;

Duplicates CHEMBL5190076_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190076_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190076_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190076_p0.sdf

Formula	C₂₉H₃₇N₉O
MW	527.67
InChIKey	JOCJOJHKDUXVEF-YFIHXOOSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.14
logP	4.4601
PSA	97.47
MR	167.221
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.62738
PM7_Total_Energy_ev	-6029.86556
PM7_Electronic_Energy_ev	-60897.66551
PM7_Dipole_Debye	1.87204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.59
PM7_LUMO_Energy_ev	-0.442
PM7_COSMO_Area_square_ang	549.41
PM7_COSMO_Volue_cubic_ang	646
PM7_Electron_Affinity_ev	0.442
PM7_Ionization_Energy_ev	7.59
PM7_Energy_Gap_ev	7.148
PM7_Global_Hardness_ev	3.574
PM7_Global_Softness_ev	0.27979854504756574
PM7_Chemical_Potential_ev	-4.016
PM7_Electronigativity_ev	4.016
PM7_Back_Donation_Energy_ev	-0.8935
PM7_Electrophilicity_ev	2.2563312814773364
OPENEYE_Name	~{N}4-(1~{H}-indazol-6-yl)-~{N}2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]phenyl]-5-methyl-pyrimidine-2,4-diamine
SMILES	c1cc(cc2c1cn[nH]2)Nc3c(cnc(n3)Nc4ccc(cc4OC)N5CCC(CC5)N6CCN(CC6)C)C
Canonical_SMILES	COc1cc(ccc1Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]nc2)C)N1CCC(CC1)N1CCN(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)/f/h32-33,35H
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)
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:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-6.9007,-5.055,0;-7.7835,-3.5614,0;-6.0353,-4.5436,0;-6.9181,-3.05,0;-9.847,-3.34,0;-10.1291,-5.0517,0;-10.8387,-3.1765,0;-11.1208,-4.8882,0;-7.7704,-4.5614,0;-2.5997,2.5006,0;-12.4672,-3.7872,0;-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;-9.4971,-4.2767,0;-11.4805,-3.9498,0;-.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;-7.2189,-5.4407,0;-6.5758,-5.4351,0;-7.9597,-3.0935,0;-8.2748,-3.6542,0;-5.8605,-5.012,0;-5.5435,-4.4537,0;-6.6022,-2.6624,0;-7.2442,-2.6709,0;-9.3554,-3.2486,0;-9.8521,-2.84,0;-10.2944,-5.5236,0;-9.6929,-5.296,0;-10.672,-2.7051,0;-11.2735,-2.9297,0;-11.6119,-4.9824,0;-11.1143,-5.3882,0;-7.937,-5.0328,0;-2.0997,2.5014,0;-3.0997,2.4999,0;-2.6004,3.0006,0;-12.3859,-3.2938,0;-12.5485,-4.2805,0;-12.9605,-3.7059,0;-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;
Duplicates	CHEMBL5190076_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190076_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190076_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190076_p0.sdf