CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197088_p0 (2539940)

Formula C₃₇H₄₇BrN₇O₂P

MW 732.7

InChIKey QWNBPYPMGOPROP-IHBONYPBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 48

Number_Rings 7

Number_Bonds 101

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.9

logP 7.1001

PSA 95.67

MR 214.369

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.87138

PM7_Total_Energy_ev -7470.20601

PM7_Electronic_Energy_ev -87032.2556

PM7_Dipole_Debye 7.00545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.877

PM7_LUMO_Energy_ev -0.852

PM7_COSMO_Area_square_ang 645.42

PM7_COSMO_Volue_cubic_ang 842.79

PM7_Electron_Affinity_ev 0.852

PM7_Ionization_Energy_ev 7.877

PM7_Energy_Gap_ev 7.025

PM7_Global_Hardness_ev 3.5125

PM7_Global_Softness_ev 0.2846975088967972

PM7_Chemical_Potential_ev -4.3645

PM7_Electronigativity_ev 4.3645

PM7_Back_Donation_Energy_ev -0.878125

PM7_Electrophilicity_ev 2.71158153024911

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

SMILES c1cc2c3c(c1)CCc3cc(c2P(=O)(C)C)Nc4c(cnc(n4)Nc5cc(c(cc5OC)N6CCC(CC6)N7CCN(CC7)C)CC)Br

Canonical_SMILES COc1cc(N2CCC(CC2)N2CCN(CC2)C)c(cc1Nc1ncc(c(n1)Nc1cc2CCc3c2c(c1P(=O)(C)C)ccc3)Br)CC

InChI 1/C37H47BrN7O2P/c1-6-24-20-30(33(47-3)22-32(24)45-14-12-27(13-15-45)44-18-16-43(2)17-19-44)41-37-39-23-29(38)36(42-37)40-31-21-26-11-10-25-8-7-9-28(34(25)26)35(31)48(4,5)46/h7-9,20-23,27H,6,10-19H2,1-5H3,(H2,39,40,41,42)/f/h40-41H

InChI_3D 1S/C37H47BrN7O2P/c1-6-24-20-30(33(47-3)22-32(24)45-14-12-27(13-15-45)44-18-16-43(2)17-19-44)41-37-39-23-29(38)36(42-37)40-31-21-26-11-10-25-8-7-9-28(34(25)26)35(31)48(4,5)46/h7-9,20-23,27H,6,10-19H2,1-5H3,(H2,39,40,41,42)

AuxInfo 1/1/N:32,33,34,35,36,37,1,3,2,21,22,23,24,25,26,29,30,27,28,5,4,6,7,12,10,11,31,8,18,15,14,13,16,9,17,19,20,48,38,43,44,39,42,41,40,45,46,47/E:(4,5)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:95nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d8;d3s9;d4s9;d5;d6s12;s4;s5;s6d15;s8d14;d7;s18;;s10;s11s21;;;s23;s24;;;s27;s28;s23s24;;;;;;s12s32;s7d20;d19s20;s13s25s26;s27s28s31;s29s30s33;s14s19;s15s20;;s16s34;s17s35s36d45;s18;s1;s2;s3;s4;s5;s6;s7;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s43;s44;/rC:-1.7282,-5.7679,0;-.8633,-5.2586,0;-2.6048,-5.2684,0;-.873,-2.2444,0;3.461,-.0051,0;5.2018,.99,0;0,1.0051,0;-.8682,-4.2587,0;-1.7405,-3.7591,0;-2.6164,-4.2597,0;-1.736,-2.7558,0;4.3256,-.5076,0;5.1959,-.0152,0;.0014,-2.7476,0;3.4668,1.0001,0;4.3373,1.5027,0;0,-3.7557,0;;.8674,-.4976,0;1.7348,1.0051,0;-3.4879,-3.7569,0;-2.6054,-2.2454,0;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;3.3197,-1.5018,0;10.0385,-6.4024,0;3.48,3.0078,0;.366,-5.1217,0;1.7321,-4.7557,0;4.3197,-1.5076,0;.8674,1.5126,0;1.7348,0,0;6.7051,-.9012,0;9.0269,-3.5673,0;9.7024,-5.4606,0;.8674,-2.2476,0;2.6023,1.5026,0;1.366,-3.3897,0;4.3431,2.5027,0;.866,-4.2557,0;-.8653,-.5012,0;-1.7247,-6.2679,0;-.4287,-5.5057,0;-3.0357,-5.5221,0;-.8762,-1.7444,0;3.0269,-.2532,0;5.637,1.2361,0;-.4337,1.2538,0;-3.7385,-4.1895,0;-3.9201,-3.5055,0;-3.037,-1.993,0;-2.3526,-1.814,0;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;3.3168,-2.0018,0;3.3226,-1.0018,0;2.8197,-1.4989,0;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;.7991,-5.3717,0;.1161,-5.5548,0;-.067,-4.8718,0;1.4821,-5.1887,0;2.1651,-5.0057,0;1.982,-4.3226,0;4.3168,-2.0076,0;4.8197,-1.5105,0;1.3004,-2.4976,0;2.6037,2.0026,0;

Duplicates CHEMBL5197088_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197088_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197088_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197088_p0.sdf

Formula	C₃₇H₄₇BrN₇O₂P
MW	732.7
InChIKey	QWNBPYPMGOPROP-IHBONYPBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	48
Number_Rings	7
Number_Bonds	101
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.9
logP	7.1001
PSA	95.67
MR	214.369
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.87138
PM7_Total_Energy_ev	-7470.20601
PM7_Electronic_Energy_ev	-87032.2556
PM7_Dipole_Debye	7.00545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.877
PM7_LUMO_Energy_ev	-0.852
PM7_COSMO_Area_square_ang	645.42
PM7_COSMO_Volue_cubic_ang	842.79
PM7_Electron_Affinity_ev	0.852
PM7_Ionization_Energy_ev	7.877
PM7_Energy_Gap_ev	7.025
PM7_Global_Hardness_ev	3.5125
PM7_Global_Softness_ev	0.2846975088967972
PM7_Chemical_Potential_ev	-4.3645
PM7_Electronigativity_ev	4.3645
PM7_Back_Donation_Energy_ev	-0.878125
PM7_Electrophilicity_ev	2.71158153024911
OPENEYE_Name	5-bromo-~{N}4-(5-dimethylphosphoryl-1,2-dihydroacenaphthylen-4-yl)-~{N}2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]phenyl]pyrimidine-2,4-diamine
SMILES	c1cc2c3c(c1)CCc3cc(c2P(=O)(C)C)Nc4c(cnc(n4)Nc5cc(c(cc5OC)N6CCC(CC6)N7CCN(CC7)C)CC)Br
Canonical_SMILES	COc1cc(N2CCC(CC2)N2CCN(CC2)C)c(cc1Nc1ncc(c(n1)Nc1cc2CCc3c2c(c1P(=O)(C)C)ccc3)Br)CC
InChI	1/C37H47BrN7O2P/c1-6-24-20-30(33(47-3)22-32(24)45-14-12-27(13-15-45)44-18-16-43(2)17-19-44)41-37-39-23-29(38)36(42-37)40-31-21-26-11-10-25-8-7-9-28(34(25)26)35(31)48(4,5)46/h7-9,20-23,27H,6,10-19H2,1-5H3,(H2,39,40,41,42)/f/h40-41H
InChI_3D	1S/C37H47BrN7O2P/c1-6-24-20-30(33(47-3)22-32(24)45-14-12-27(13-15-45)44-18-16-43(2)17-19-44)41-37-39-23-29(38)36(42-37)40-31-21-26-11-10-25-8-7-9-28(34(25)26)35(31)48(4,5)46/h7-9,20-23,27H,6,10-19H2,1-5H3,(H2,39,40,41,42)
AuxInfo	1/1/N:32,33,34,35,36,37,1,3,2,21,22,23,24,25,26,29,30,27,28,5,4,6,7,12,10,11,31,8,18,15,14,13,16,9,17,19,20,48,38,43,44,39,42,41,40,45,46,47/E:(4,5)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:95nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d8;d3s9;d4s9;d5;d6s12;s4;s5;s6d15;s8d14;d7;s18;;s10;s11s21;;;s23;s24;;;s27;s28;s23s24;;;;;;s12s32;s7d20;d19s20;s13s25s26;s27s28s31;s29s30s33;s14s19;s15s20;;s16s34;s17s35s36d45;s18;s1;s2;s3;s4;s5;s6;s7;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s43;s44;/rC:-1.7282,-5.7679,0;-.8633,-5.2586,0;-2.6048,-5.2684,0;-.873,-2.2444,0;3.461,-.0051,0;5.2018,.99,0;0,1.0051,0;-.8682,-4.2587,0;-1.7405,-3.7591,0;-2.6164,-4.2597,0;-1.736,-2.7558,0;4.3256,-.5076,0;5.1959,-.0152,0;.0014,-2.7476,0;3.4668,1.0001,0;4.3373,1.5027,0;0,-3.7557,0;;.8674,-.4976,0;1.7348,1.0051,0;-3.4879,-3.7569,0;-2.6054,-2.2454,0;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;3.3197,-1.5018,0;10.0385,-6.4024,0;3.48,3.0078,0;.366,-5.1217,0;1.7321,-4.7557,0;4.3197,-1.5076,0;.8674,1.5126,0;1.7348,0,0;6.7051,-.9012,0;9.0269,-3.5673,0;9.7024,-5.4606,0;.8674,-2.2476,0;2.6023,1.5026,0;1.366,-3.3897,0;4.3431,2.5027,0;.866,-4.2557,0;-.8653,-.5012,0;-1.7247,-6.2679,0;-.4287,-5.5057,0;-3.0357,-5.5221,0;-.8762,-1.7444,0;3.0269,-.2532,0;5.637,1.2361,0;-.4337,1.2538,0;-3.7385,-4.1895,0;-3.9201,-3.5055,0;-3.037,-1.993,0;-2.3526,-1.814,0;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;3.3168,-2.0018,0;3.3226,-1.0018,0;2.8197,-1.4989,0;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;.7991,-5.3717,0;.1161,-5.5548,0;-.067,-4.8718,0;1.4821,-5.1887,0;2.1651,-5.0057,0;1.982,-4.3226,0;4.3168,-2.0076,0;4.8197,-1.5105,0;1.3004,-2.4976,0;2.6037,2.0026,0;
Duplicates	CHEMBL5197088_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197088_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197088_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197088_p0.sdf