CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198787_p0 (2541718)

Formula C₃₇H₄₇BrN₇O₃P

MW 748.7

InChIKey OGZBFWQHYPFVNR-IHBONYPBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 49

Number_Rings 7

Number_Bonds 102

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.47

logP 7.0317

PSA 104.9

MR 215.454

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.87993

PM7_Total_Energy_ev -7765.38824

PM7_Electronic_Energy_ev -91477.47889

PM7_Dipole_Debye 7.31216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.89

PM7_LUMO_Energy_ev -1.1

PM7_COSMO_Area_square_ang 645.59

PM7_COSMO_Volue_cubic_ang 855.14

PM7_Electron_Affinity_ev 1.1

PM7_Ionization_Energy_ev 7.89

PM7_Energy_Gap_ev 6.79

PM7_Global_Hardness_ev 3.395

PM7_Global_Softness_ev 0.29455081001472755

PM7_Chemical_Potential_ev -4.495

PM7_Electronigativity_ev 4.495

PM7_Back_Donation_Energy_ev -0.84875

PM7_Electrophilicity_ev 2.9757032400589103

OPENEYE_Name 5-bromo-~{N}4-(8-dimethylphosphoryl-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-7-yl)-~{N}2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]phenyl]pyrimidine-2,4-diamine

SMILES c1cc2c3c(c1)COCc3cc(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)Nc1cc2COCc3c2c(c1P(=O)(C)C)ccc3)Br)CC

InChI 1/C37H47BrN7O3P/c1-6-24-18-30(33(47-3)20-32(24)45-12-10-27(11-13-45)44-16-14-43(2)15-17-44)41-37-39-21-29(38)36(42-37)40-31-19-26-23-48-22-25-8-7-9-28(34(25)26)35(31)49(4,5)46/h7-9,18-21,27H,6,10-17,22-23H2,1-5H3,(H2,39,40,41,42)/f/h40-41H

InChI_3D 1S/C37H47BrN7O3P/c1-6-24-18-30(33(47-3)20-32(24)45-12-10-27(11-13-45)44-16-14-43(2)15-17-44)41-37-39-21-29(38)36(42-37)40-31-19-26-23-48-22-25-8-7-9-28(34(25)26)35(31)49(4,5)46/h7-9,18-21,27H,6,10-17,22-23H2,1-5H3,(H2,39,40,41,42)

AuxInfo 1/1/N:32,33,34,35,36,37,1,3,2,23,24,25,26,29,30,27,28,5,4,6,7,21,22,12,10,11,31,8,18,15,14,13,16,9,17,19,20,49,38,43,44,39,42,41,40,45,47,46,48/E:(4,5)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d8;d3s9;d4s9;d5;d6s12;s4;s5;s6d15;s8d14;d7;s18;;s10;s11;;;s23;s24;;;s27;s28;s23s24;;;;;;s12s32;s7d20;d19s20;s13s25s26;s27s28s31;s29s30s33;s14s19;s15s20;;s21s22;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:-2.3778,-5.3929,0;-1.5129,-4.8836,0;-3.2543,-4.8934,0;-1.5225,-1.8694,0;3.461,-.0051,0;5.2018,.99,0;0,1.0051,0;-1.5177,-3.8837,0;-2.39,-3.3841,0;-3.266,-3.8846,0;-2.3855,-2.3808,0;4.3256,-.5076,0;5.1959,-.0152,0;-.6481,-2.3726,0;3.4668,1.0001,0;4.3373,1.5027,0;-.6496,-3.3807,0;;.8674,-.4976,0;1.7348,1.0051,0;-4.1374,-3.3819,0;-3.2549,-1.8704,0;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;1.7321,-4.7556,0;.3661,-5.1217,0;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,-1.4976,0;2.6023,1.5026,0;1.366,-3.3896,0;-4.1309,-2.371,0;4.3431,2.5027,0;.866,-4.2557,0;-.8653,-.5012,0;-2.3742,-5.8929,0;-1.0782,-5.1307,0;-3.6852,-5.1472,0;-1.5257,-1.3694,0;3.0269,-.2532,0;5.637,1.2361,0;-.4337,1.2538,0;-4.3093,-3.8514,0;-4.6294,-3.293,0;-3.5743,-1.4857,0;-2.9311,-1.4894,0;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;1.4821,-5.1887,0;1.9821,-4.3226,0;2.1651,-5.0056,0;.7991,-5.3717,0;-.067,-4.8717,0;.1161,-5.5547,0;4.3168,-2.0076,0;4.8197,-1.5105,0;1.3004,-1.7476,0;2.6037,2.0026,0;

Duplicates CHEMBL5198787_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198787_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198787_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198787_p0.sdf

Formula	C₃₇H₄₇BrN₇O₃P
MW	748.7
InChIKey	OGZBFWQHYPFVNR-IHBONYPBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	49
Number_Rings	7
Number_Bonds	102
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.47
logP	7.0317
PSA	104.9
MR	215.454
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.87993
PM7_Total_Energy_ev	-7765.38824
PM7_Electronic_Energy_ev	-91477.47889
PM7_Dipole_Debye	7.31216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.89
PM7_LUMO_Energy_ev	-1.1
PM7_COSMO_Area_square_ang	645.59
PM7_COSMO_Volue_cubic_ang	855.14
PM7_Electron_Affinity_ev	1.1
PM7_Ionization_Energy_ev	7.89
PM7_Energy_Gap_ev	6.79
PM7_Global_Hardness_ev	3.395
PM7_Global_Softness_ev	0.29455081001472755
PM7_Chemical_Potential_ev	-4.495
PM7_Electronigativity_ev	4.495
PM7_Back_Donation_Energy_ev	-0.84875
PM7_Electrophilicity_ev	2.9757032400589103
OPENEYE_Name	5-bromo-~{N}4-(8-dimethylphosphoryl-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-7-yl)-~{N}2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]phenyl]pyrimidine-2,4-diamine
SMILES	c1cc2c3c(c1)COCc3cc(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)Nc1cc2COCc3c2c(c1P(=O)(C)C)ccc3)Br)CC
InChI	1/C37H47BrN7O3P/c1-6-24-18-30(33(47-3)20-32(24)45-12-10-27(11-13-45)44-16-14-43(2)15-17-44)41-37-39-21-29(38)36(42-37)40-31-19-26-23-48-22-25-8-7-9-28(34(25)26)35(31)49(4,5)46/h7-9,18-21,27H,6,10-17,22-23H2,1-5H3,(H2,39,40,41,42)/f/h40-41H
InChI_3D	1S/C37H47BrN7O3P/c1-6-24-18-30(33(47-3)20-32(24)45-12-10-27(11-13-45)44-16-14-43(2)15-17-44)41-37-39-21-29(38)36(42-37)40-31-19-26-23-48-22-25-8-7-9-28(34(25)26)35(31)49(4,5)46/h7-9,18-21,27H,6,10-17,22-23H2,1-5H3,(H2,39,40,41,42)
AuxInfo	1/1/N:32,33,34,35,36,37,1,3,2,23,24,25,26,29,30,27,28,5,4,6,7,21,22,12,10,11,31,8,18,15,14,13,16,9,17,19,20,49,38,43,44,39,42,41,40,45,47,46,48/E:(4,5)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d8;d3s9;d4s9;d5;d6s12;s4;s5;s6d15;s8d14;d7;s18;;s10;s11;;;s23;s24;;;s27;s28;s23s24;;;;;;s12s32;s7d20;d19s20;s13s25s26;s27s28s31;s29s30s33;s14s19;s15s20;;s21s22;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:-2.3778,-5.3929,0;-1.5129,-4.8836,0;-3.2543,-4.8934,0;-1.5225,-1.8694,0;3.461,-.0051,0;5.2018,.99,0;0,1.0051,0;-1.5177,-3.8837,0;-2.39,-3.3841,0;-3.266,-3.8846,0;-2.3855,-2.3808,0;4.3256,-.5076,0;5.1959,-.0152,0;-.6481,-2.3726,0;3.4668,1.0001,0;4.3373,1.5027,0;-.6496,-3.3807,0;;.8674,-.4976,0;1.7348,1.0051,0;-4.1374,-3.3819,0;-3.2549,-1.8704,0;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;1.7321,-4.7556,0;.3661,-5.1217,0;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,-1.4976,0;2.6023,1.5026,0;1.366,-3.3896,0;-4.1309,-2.371,0;4.3431,2.5027,0;.866,-4.2557,0;-.8653,-.5012,0;-2.3742,-5.8929,0;-1.0782,-5.1307,0;-3.6852,-5.1472,0;-1.5257,-1.3694,0;3.0269,-.2532,0;5.637,1.2361,0;-.4337,1.2538,0;-4.3093,-3.8514,0;-4.6294,-3.293,0;-3.5743,-1.4857,0;-2.9311,-1.4894,0;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;1.4821,-5.1887,0;1.9821,-4.3226,0;2.1651,-5.0056,0;.7991,-5.3717,0;-.067,-4.8717,0;.1161,-5.5547,0;4.3168,-2.0076,0;4.8197,-1.5105,0;1.3004,-1.7476,0;2.6037,2.0026,0;
Duplicates	CHEMBL5198787_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198787_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198787_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198787_p0.sdf