CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198181 (2541096)

Formula C₂₇H₂₅ClN₈O₂

MW 529

InChIKey IBOPFMKITMPZNW-SHHOZWNJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.95

logP 5.2952

PSA 110.09

MR 149.283

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.44117

PM7_Total_Energy_ev -5998.33129

PM7_Electronic_Energy_ev -59763.91834

PM7_Dipole_Debye 3.75442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.99

PM7_LUMO_Energy_ev -1.409

PM7_COSMO_Area_square_ang 481.88

PM7_COSMO_Volue_cubic_ang 612.17

PM7_Electron_Affinity_ev 1.409

PM7_Ionization_Energy_ev 7.99

PM7_Energy_Gap_ev 6.581

PM7_Global_Hardness_ev 3.2905

PM7_Global_Softness_ev 0.303905181583346

PM7_Chemical_Potential_ev -4.6995

PM7_Electronigativity_ev 4.6995

PM7_Back_Donation_Energy_ev -0.822625

PM7_Electrophilicity_ev 3.3559185913994836

OPENEYE_Name 2-chloro-~{N}-[2-(dimethylamino)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyrimidine-4-carboxamide

SMILES c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)C)NC(=O)c5ccnc(n5)Cl

Canonical_SMILES COc1cc(N(C)C)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)c1ccnc(n1)Cl

InChI 1/C27H25ClN8O2/c1-35(2)23-14-24(38-4)21(13-20(23)31-25(37)19-10-11-29-26(28)32-19)34-27-30-12-9-18(33-27)17-15-36(3)22-8-6-5-7-16(17)22/h5-15H,1-4H3,(H,31,37)(H,30,33,34)/f/h31,34H

InChI_3D 1S/C27H25ClN8O2/c1-35(2)23-14-24(38-4)21(13-20(23)31-25(37)19-10-11-29-26(28)32-19)34-27-30-12-9-18(33-27)17-15-36(3)22-8-6-5-7-16(17)22/h5-15H,1-4H3,(H,31,37)(H,30,33,34)

AuxInfo 1/1/N:25,26,24,27,1,2,3,4,5,6,10,9,7,8,11,12,13,19,20,15,16,14,17,18,23,22,21,38,29,28,34,31,30,33,35,32,36,37/E:(1,2)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;d6;;d3;d11s12;d4s12;d7;s7;d8s15;s8d16;s5s13;s6;;;s20;;;;;s9d21;s10d22;d19s21;d20s22;s11s14s24;s16s21;s15s23;s17s25s26;d23;s18s27;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s33;s34;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.3316,-2.0048,0;1.4255,-6.9019,0;4.9098,-4.327,0;6.8717,-4.7411,0;2.6421,-2.9607,0;.7528,-7.6488,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.2215,-5.2772,0;5.5825,-3.5801,0;6.199,-5.4881,0;6.5668,-3.7833,0;3.0028,-1.2636,0;2.403,-7.1126,0;4.292,-2.4247,0;2.0419,-8.8097,0;3.0722,-6.3696,0;3.0028,2.268,0;7.4844,-6.649,0;5.8362,-7.1817,0;8.2142,-3.2483,0;3.6239,-3.1754,0;1.0578,-8.6064,0;3.9815,-1.4688,0;2.7145,-8.0629,0;2.6938,1.3169,0;5.2708,-2.6299,0;4.0503,-6.5776,0;6.5065,-6.4396,0;2.7633,-5.4185,0;7.2361,-3.0403,0;2.3536,-9.7599,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.8426,-1.9002,0;1.2717,-6.4262,0;4.4206,-4.2237,0;7.3605,-4.8466,0;2.3064,-3.3313,0;.2641,-7.5434,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;7.5891,-6.1601,0;7.3796,-7.138,0;7.9733,-6.7538,0;6.2073,-7.5169,0;5.4652,-6.8466,0;5.5011,-7.5528,0;8.1102,-3.7373,0;8.3182,-2.7592,0;8.7032,-3.3523,0;5.6043,-2.2574,0;4.2048,-7.0531,0;

Duplicates CHEMBL5198181

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198181.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198181.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198181.sdf

Formula	C₂₇H₂₅ClN₈O₂
MW	529
InChIKey	IBOPFMKITMPZNW-SHHOZWNJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.95
logP	5.2952
PSA	110.09
MR	149.283
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.44117
PM7_Total_Energy_ev	-5998.33129
PM7_Electronic_Energy_ev	-59763.91834
PM7_Dipole_Debye	3.75442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.99
PM7_LUMO_Energy_ev	-1.409
PM7_COSMO_Area_square_ang	481.88
PM7_COSMO_Volue_cubic_ang	612.17
PM7_Electron_Affinity_ev	1.409
PM7_Ionization_Energy_ev	7.99
PM7_Energy_Gap_ev	6.581
PM7_Global_Hardness_ev	3.2905
PM7_Global_Softness_ev	0.303905181583346
PM7_Chemical_Potential_ev	-4.6995
PM7_Electronigativity_ev	4.6995
PM7_Back_Donation_Energy_ev	-0.822625
PM7_Electrophilicity_ev	3.3559185913994836
OPENEYE_Name	2-chloro-~{N}-[2-(dimethylamino)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyrimidine-4-carboxamide
SMILES	c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)C)NC(=O)c5ccnc(n5)Cl
Canonical_SMILES	COc1cc(N(C)C)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)c1ccnc(n1)Cl
InChI	1/C27H25ClN8O2/c1-35(2)23-14-24(38-4)21(13-20(23)31-25(37)19-10-11-29-26(28)32-19)34-27-30-12-9-18(33-27)17-15-36(3)22-8-6-5-7-16(17)22/h5-15H,1-4H3,(H,31,37)(H,30,33,34)/f/h31,34H
InChI_3D	1S/C27H25ClN8O2/c1-35(2)23-14-24(38-4)21(13-20(23)31-25(37)19-10-11-29-26(28)32-19)34-27-30-12-9-18(33-27)17-15-36(3)22-8-6-5-7-16(17)22/h5-15H,1-4H3,(H,31,37)(H,30,33,34)
AuxInfo	1/1/N:25,26,24,27,1,2,3,4,5,6,10,9,7,8,11,12,13,19,20,15,16,14,17,18,23,22,21,38,29,28,34,31,30,33,35,32,36,37/E:(1,2)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;d6;;d3;d11s12;d4s12;d7;s7;d8s15;s8d16;s5s13;s6;;;s20;;;;;s9d21;s10d22;d19s21;d20s22;s11s14s24;s16s21;s15s23;s17s25s26;d23;s18s27;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s33;s34;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.3316,-2.0048,0;1.4255,-6.9019,0;4.9098,-4.327,0;6.8717,-4.7411,0;2.6421,-2.9607,0;.7528,-7.6488,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.2215,-5.2772,0;5.5825,-3.5801,0;6.199,-5.4881,0;6.5668,-3.7833,0;3.0028,-1.2636,0;2.403,-7.1126,0;4.292,-2.4247,0;2.0419,-8.8097,0;3.0722,-6.3696,0;3.0028,2.268,0;7.4844,-6.649,0;5.8362,-7.1817,0;8.2142,-3.2483,0;3.6239,-3.1754,0;1.0578,-8.6064,0;3.9815,-1.4688,0;2.7145,-8.0629,0;2.6938,1.3169,0;5.2708,-2.6299,0;4.0503,-6.5776,0;6.5065,-6.4396,0;2.7633,-5.4185,0;7.2361,-3.0403,0;2.3536,-9.7599,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.8426,-1.9002,0;1.2717,-6.4262,0;4.4206,-4.2237,0;7.3605,-4.8466,0;2.3064,-3.3313,0;.2641,-7.5434,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;7.5891,-6.1601,0;7.3796,-7.138,0;7.9733,-6.7538,0;6.2073,-7.5169,0;5.4652,-6.8466,0;5.5011,-7.5528,0;8.1102,-3.7373,0;8.3182,-2.7592,0;8.7032,-3.3523,0;5.6043,-2.2574,0;4.2048,-7.0531,0;
Duplicates	CHEMBL5198181
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198181.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198181.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198181.sdf