CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189768_p0 (2531884)

Formula C₃₆H₄₉BrN₉O₂P

MW 750.72

InChIKey KJKXWCQMNWEIBI-IHBONYPBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 49

Number_Rings 6

Number_Bonds 103

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.36

logP 6.6116

PSA 113.49

MR 216.653

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.97629

PM7_Total_Energy_ev -7745.90873

PM7_Electronic_Energy_ev -93239.00548

PM7_Dipole_Debye 6.65522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.72

PM7_LUMO_Energy_ev -0.512

PM7_COSMO_Area_square_ang 651.51

PM7_COSMO_Volue_cubic_ang 886.79

PM7_Electron_Affinity_ev 0.512

PM7_Ionization_Energy_ev 7.72

PM7_Energy_Gap_ev 7.208

PM7_Global_Hardness_ev 3.604

PM7_Global_Softness_ev 0.27746947835738067

PM7_Chemical_Potential_ev -4.116

PM7_Electronigativity_ev 4.116

PM7_Back_Donation_Energy_ev -0.901

PM7_Electrophilicity_ev 2.350368479467259

OPENEYE_Name 5-bromo-~{N}4-(2-dimethylphosphoryl-3,4,5-trimethyl-phenyl)-~{N}2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine

SMILES c1c(c(cc(c1Nc2ncc(c(n2)Nc3cc(c(c(c3P(=O)(C)C)C)C)C)Br)OC)N4CCC(CC4)N5CCN(CC5)C)c6cnn(c6)C

Canonical_SMILES COc1cc(N2CCC(CC2)N2CCN(CC2)C)c(cc1Nc1ncc(c(n1)Nc1cc(C)c(c(c1P(=O)(C)C)C)C)Br)c1cnn(c1)C

InChI 1/C36H49BrN9O2P/c1-23-17-31(34(49(7,8)47)25(3)24(23)2)40-35-29(37)21-38-36(42-35)41-30-18-28(26-20-39-44(5)22-26)32(19-33(30)48-6)46-11-9-27(10-12-46)45-15-13-43(4)14-16-45/h17-22,27H,9-16H2,1-8H3,(H2,38,40,41,42)/f/h40-41H

InChI_3D 1S/C36H49BrN9O2P/c1-23-17-31(34(49(7,8)47)25(3)24(23)2)40-35-29(37)21-38-36(42-35)41-30-18-28(26-20-39-44(5)22-26)32(19-33(30)48-6)46-11-9-27(10-12-46)45-15-13-43(4)14-16-45/h17-22,27H,9-16H2,1-8H3,(H2,38,40,41,42)

AuxInfo 1/1/N:29,30,31,33,32,34,35,36,20,21,22,23,26,27,24,25,2,1,3,4,5,6,9,10,11,8,28,7,17,13,14,12,15,16,18,19,49,37,38,44,45,39,43,40,42,41,46,47,48/E:(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s4d6s7;d2;s9;d10;d3s7;s1;s2;s3d13;s11d14;d5;s17;;;;s20;s21;;;s24;s25;s20s21;s9;s10;s11;;;;;;s5d19;d4;d18s19;s6s32s38;s12s22s23;s24s25s28;s26s27s33;s14s18;s13s19;;s15s34;s16s35s36d46;s17;s1;s2;s3;s4;s5;s6;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s44;s45;/rC:3.461,-.0051,0;-.8677,-2.2424,0;5.2018,.99,0;3.5037,-2.8417,0;0,1.0051,0;5.1213,-2.8521,0;4.3256,-.5076,0;4.3153,-2.2576,0;-1.7337,-2.7424,0;-1.7396,-3.7424,0;-.8706,-4.2476,0;5.1959,-.0152,0;3.4668,1.0001,0;.0014,-2.7476,0;4.3373,1.5027,0;.0043,-3.7527,0;;.8674,-.4976,0;1.7348,1.0051,0;8.4489,-.9191,0;7.5705,-2.4153,0;7.5821,-.4102,0;6.7037,-1.9064,0;8.3772,-4.3275,0;10.0111,-3.7445,0;8.7149,-5.2741,0;10.3488,-4.6911,0;8.4387,-1.9191,0;-2.5983,-2.2399,0;-2.6078,-4.2386,0;-.8809,-5.9976,0;5.3904,-4.6155,0;10.0385,-6.4024,0;3.48,3.0078,0;1.0147,-5.4968,0;2.3818,-5.1348,0;.8674,1.5126,0;3.8028,-3.7963,0;1.7348,0,0;4.8073,-3.8031,0;6.7051,-.9012,0;9.0269,-3.5673,0;9.7024,-5.4606,0;.8674,-2.2476,0;2.6023,1.5026,0;2.0198,-3.7677,0;4.3431,2.5027,0;1.5173,-4.6322,0;-.8653,-.5012,0;3.0269,-.2532,0;-.8669,-1.7424,0;5.637,1.2361,0;3.0294,-2.6836,0;-.4337,1.2538,0;5.5978,-2.7004,0;8.9405,-1.0105,0;8.6238,-.4507,0;7.2467,-2.7963,0;7.8898,-2.8001,0;7.907,-.0302,0;7.265,-.0236,0;6.2116,-1.8179,0;6.5302,-2.3753,0;8.0589,-3.9419,0;7.9423,-4.5744,0;10.5039,-3.6603,0;10.0133,-3.2445,0;8.2218,-5.3569,0;8.7099,-5.7741,0;10.6693,-5.0749,0;10.7829,-4.443,0;8.9319,-1.8364,0;-2.8496,-2.6721,0;-2.347,-1.8076,0;-3.0306,-1.9886,0;-2.3597,-4.6727,0;-2.8559,-3.8045,0;-3.0419,-4.4867,0;-.3809,-6.0005,0;-1.3809,-5.9946,0;-.8838,-6.4975,0;4.9843,-4.9071,0;5.7966,-4.324,0;5.682,-5.0217,0;9.5676,-6.5705,0;10.5094,-6.2344,0;10.2065,-6.8734,0;3.2275,2.5762,0;3.7326,3.4393,0;3.0485,3.2603,0;1.447,-5.748,0;.5825,-5.2455,0;.7635,-5.929,0;2.6331,-4.7025,0;2.1306,-5.567,0;2.8141,-5.386,0;1.3004,-2.4976,0;2.6037,2.0026,0;

Duplicates CHEMBL5189768_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189768_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189768_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189768_p0.sdf

Formula	C₃₆H₄₉BrN₉O₂P
MW	750.72
InChIKey	KJKXWCQMNWEIBI-IHBONYPBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	49
Number_Rings	6
Number_Bonds	103
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.36
logP	6.6116
PSA	113.49
MR	216.653
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.97629
PM7_Total_Energy_ev	-7745.90873
PM7_Electronic_Energy_ev	-93239.00548
PM7_Dipole_Debye	6.65522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.72
PM7_LUMO_Energy_ev	-0.512
PM7_COSMO_Area_square_ang	651.51
PM7_COSMO_Volue_cubic_ang	886.79
PM7_Electron_Affinity_ev	0.512
PM7_Ionization_Energy_ev	7.72
PM7_Energy_Gap_ev	7.208
PM7_Global_Hardness_ev	3.604
PM7_Global_Softness_ev	0.27746947835738067
PM7_Chemical_Potential_ev	-4.116
PM7_Electronigativity_ev	4.116
PM7_Back_Donation_Energy_ev	-0.901
PM7_Electrophilicity_ev	2.350368479467259
OPENEYE_Name	5-bromo-~{N}4-(2-dimethylphosphoryl-3,4,5-trimethyl-phenyl)-~{N}2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
SMILES	c1c(c(cc(c1Nc2ncc(c(n2)Nc3cc(c(c(c3P(=O)(C)C)C)C)C)Br)OC)N4CCC(CC4)N5CCN(CC5)C)c6cnn(c6)C
Canonical_SMILES	COc1cc(N2CCC(CC2)N2CCN(CC2)C)c(cc1Nc1ncc(c(n1)Nc1cc(C)c(c(c1P(=O)(C)C)C)C)Br)c1cnn(c1)C
InChI	1/C36H49BrN9O2P/c1-23-17-31(34(49(7,8)47)25(3)24(23)2)40-35-29(37)21-38-36(42-35)41-30-18-28(26-20-39-44(5)22-26)32(19-33(30)48-6)46-11-9-27(10-12-46)45-15-13-43(4)14-16-45/h17-22,27H,9-16H2,1-8H3,(H2,38,40,41,42)/f/h40-41H
InChI_3D	1S/C36H49BrN9O2P/c1-23-17-31(34(49(7,8)47)25(3)24(23)2)40-35-29(37)21-38-36(42-35)41-30-18-28(26-20-39-44(5)22-26)32(19-33(30)48-6)46-11-9-27(10-12-46)45-15-13-43(4)14-16-45/h17-22,27H,9-16H2,1-8H3,(H2,38,40,41,42)
AuxInfo	1/1/N:29,30,31,33,32,34,35,36,20,21,22,23,26,27,24,25,2,1,3,4,5,6,9,10,11,8,28,7,17,13,14,12,15,16,18,19,49,37,38,44,45,39,43,40,42,41,46,47,48/E:(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s4d6s7;d2;s9;d10;d3s7;s1;s2;s3d13;s11d14;d5;s17;;;;s20;s21;;;s24;s25;s20s21;s9;s10;s11;;;;;;s5d19;d4;d18s19;s6s32s38;s12s22s23;s24s25s28;s26s27s33;s14s18;s13s19;;s15s34;s16s35s36d46;s17;s1;s2;s3;s4;s5;s6;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s44;s45;/rC:3.461,-.0051,0;-.8677,-2.2424,0;5.2018,.99,0;3.5037,-2.8417,0;0,1.0051,0;5.1213,-2.8521,0;4.3256,-.5076,0;4.3153,-2.2576,0;-1.7337,-2.7424,0;-1.7396,-3.7424,0;-.8706,-4.2476,0;5.1959,-.0152,0;3.4668,1.0001,0;.0014,-2.7476,0;4.3373,1.5027,0;.0043,-3.7527,0;;.8674,-.4976,0;1.7348,1.0051,0;8.4489,-.9191,0;7.5705,-2.4153,0;7.5821,-.4102,0;6.7037,-1.9064,0;8.3772,-4.3275,0;10.0111,-3.7445,0;8.7149,-5.2741,0;10.3488,-4.6911,0;8.4387,-1.9191,0;-2.5983,-2.2399,0;-2.6078,-4.2386,0;-.8809,-5.9976,0;5.3904,-4.6155,0;10.0385,-6.4024,0;3.48,3.0078,0;1.0147,-5.4968,0;2.3818,-5.1348,0;.8674,1.5126,0;3.8028,-3.7963,0;1.7348,0,0;4.8073,-3.8031,0;6.7051,-.9012,0;9.0269,-3.5673,0;9.7024,-5.4606,0;.8674,-2.2476,0;2.6023,1.5026,0;2.0198,-3.7677,0;4.3431,2.5027,0;1.5173,-4.6322,0;-.8653,-.5012,0;3.0269,-.2532,0;-.8669,-1.7424,0;5.637,1.2361,0;3.0294,-2.6836,0;-.4337,1.2538,0;5.5978,-2.7004,0;8.9405,-1.0105,0;8.6238,-.4507,0;7.2467,-2.7963,0;7.8898,-2.8001,0;7.907,-.0302,0;7.265,-.0236,0;6.2116,-1.8179,0;6.5302,-2.3753,0;8.0589,-3.9419,0;7.9423,-4.5744,0;10.5039,-3.6603,0;10.0133,-3.2445,0;8.2218,-5.3569,0;8.7099,-5.7741,0;10.6693,-5.0749,0;10.7829,-4.443,0;8.9319,-1.8364,0;-2.8496,-2.6721,0;-2.347,-1.8076,0;-3.0306,-1.9886,0;-2.3597,-4.6727,0;-2.8559,-3.8045,0;-3.0419,-4.4867,0;-.3809,-6.0005,0;-1.3809,-5.9946,0;-.8838,-6.4975,0;4.9843,-4.9071,0;5.7966,-4.324,0;5.682,-5.0217,0;9.5676,-6.5705,0;10.5094,-6.2344,0;10.2065,-6.8734,0;3.2275,2.5762,0;3.7326,3.4393,0;3.0485,3.2603,0;1.447,-5.748,0;.5825,-5.2455,0;.7635,-5.929,0;2.6331,-4.7025,0;2.1306,-5.567,0;2.8141,-5.386,0;1.3004,-2.4976,0;2.6037,2.0026,0;
Duplicates	CHEMBL5189768_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189768_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189768_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189768_p0.sdf