CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197088_p7 (2539941)

Formula C₃₇H₄₈BrN₇O₂P

MW 733.71

InChIKey QWNBPYPMGOPROP-VKKAAJKUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 96

Number_Heavy_Atoms 48

Number_Rings 7

Number_Bonds 102

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.9

logP 7.3143

PSA 96.87

MR 215.332

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.80797

PM7_Total_Energy_ev -7477.37895

PM7_Electronic_Energy_ev -87468.12206

PM7_Dipole_Debye 52.019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.411

PM7_LUMO_Energy_ev -3.917

PM7_COSMO_Area_square_ang 651.21

PM7_COSMO_Volue_cubic_ang 850.82

PM7_Electron_Affinity_ev 3.917

PM7_Ionization_Energy_ev 9.411

PM7_Energy_Gap_ev 5.494

PM7_Global_Hardness_ev 2.747

PM7_Global_Softness_ev 0.3640334910811795

PM7_Chemical_Potential_ev -6.664

PM7_Electronigativity_ev 6.664

PM7_Back_Donation_Energy_ev -0.68675

PM7_Electrophilicity_ev 8.083162722970513

OPENEYE_Name 5-bromo-~{N}4-(5-dimethylphosphoryl-1,2-dihydroacenaphthylen-4-yl)-~{N}2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-4-ium-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)N7CC[NH+](CC7)C)CC)Br

Canonical_SMILES COc1cc(N2CCC(CC2)N2CC[N@H+](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)/p+1/fC37H48BrN7O2P/h40-41,43H/q+1

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)/p+1

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:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;/rC:-1.7282,-5.7679,0;-.8633,-5.2586,0;-2.6048,-5.2684,0;-.873,-2.2444,0;4.1094,-.382,0;5.8502,.6131,0;0,1.0051,0;-.8682,-4.2587,0;-1.7405,-3.7591,0;-2.6164,-4.2597,0;-1.736,-2.7558,0;4.974,-.8845,0;5.8444,-.3921,0;.0014,-2.7476,0;4.1153,.6232,0;4.9857,1.1258,0;0,-3.7557,0;;.8674,-.4976,0;1.7348,1.0051,0;-3.4879,-3.7569,0;-2.6054,-2.2454,0;8.2189,-2.7922,0;9.0974,-1.296,0;7.3521,-2.2833,0;8.2305,-.7871,0;11.1602,-1.0686,0;11.4473,-2.7794,0;12.1515,-.9022,0;12.4386,-2.6131,0;9.0872,-2.296,0;3.9682,-1.8787,0;13.9289,-.3402,0;4.1285,2.6309,0;.366,-5.1217,0;1.7321,-4.7557,0;4.9681,-1.8845,0;.8674,1.5126,0;1.7348,0,0;7.3535,-1.2781,0;10.813,-2.0064,0;12.7955,-1.6736,0;.8674,-2.2476,0;2.6023,1.5026,0;1.366,-3.3897,0;4.9916,2.1258,0;.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;3.6753,-.6301,0;6.2854,.8593,0;-.4337,1.2538,0;-3.7385,-4.1895,0;-3.9201,-3.5055,0;-3.037,-1.993,0;-2.3526,-1.814,0;8.5383,-3.1769,0;7.8951,-3.1732,0;9.2723,-.8276,0;9.589,-1.3874,0;7.1786,-2.7522,0;6.86,-2.1948,0;7.9135,-.4005,0;8.5555,-.407,0;10.6684,-.9786,0;11.1639,-.5686,0;11.614,-3.2508,0;11.0118,-3.025,0;11.9834,-.4313,0;12.5856,-.6541,0;12.9299,-2.7059,0;12.4335,-3.1131,0;9.2552,-2.7669,0;3.9652,-2.3787,0;3.9711,-1.3787,0;3.4682,-1.8757,0;14.3098,-.664,0;13.5479,-.0164,0;14.2527,.0408,0;3.876,2.1993,0;4.381,3.0624,0;3.6969,2.8834,0;.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;4.9652,-2.3845,0;5.4681,-1.8874,0;1.3004,-2.4976,0;2.6037,2.0026,0;13.226,-1.928,0;

Duplicates CHEMBL5197088_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197088_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197088_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197088_p7.sdf

Formula	C₃₇H₄₈BrN₇O₂P
MW	733.71
InChIKey	QWNBPYPMGOPROP-VKKAAJKUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	96
Number_Heavy_Atoms	48
Number_Rings	7
Number_Bonds	102
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.9
logP	7.3143
PSA	96.87
MR	215.332
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.80797
PM7_Total_Energy_ev	-7477.37895
PM7_Electronic_Energy_ev	-87468.12206
PM7_Dipole_Debye	52.019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.411
PM7_LUMO_Energy_ev	-3.917
PM7_COSMO_Area_square_ang	651.21
PM7_COSMO_Volue_cubic_ang	850.82
PM7_Electron_Affinity_ev	3.917
PM7_Ionization_Energy_ev	9.411
PM7_Energy_Gap_ev	5.494
PM7_Global_Hardness_ev	2.747
PM7_Global_Softness_ev	0.3640334910811795
PM7_Chemical_Potential_ev	-6.664
PM7_Electronigativity_ev	6.664
PM7_Back_Donation_Energy_ev	-0.68675
PM7_Electrophilicity_ev	8.083162722970513
OPENEYE_Name	5-bromo-~{N}4-(5-dimethylphosphoryl-1,2-dihydroacenaphthylen-4-yl)-~{N}2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-4-ium-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)N7CC[NH+](CC7)C)CC)Br
Canonical_SMILES	COc1cc(N2CCC(CC2)N2CC[N@H+](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)/p+1/fC37H48BrN7O2P/h40-41,43H/q+1
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)/p+1
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:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;/rC:-1.7282,-5.7679,0;-.8633,-5.2586,0;-2.6048,-5.2684,0;-.873,-2.2444,0;4.1094,-.382,0;5.8502,.6131,0;0,1.0051,0;-.8682,-4.2587,0;-1.7405,-3.7591,0;-2.6164,-4.2597,0;-1.736,-2.7558,0;4.974,-.8845,0;5.8444,-.3921,0;.0014,-2.7476,0;4.1153,.6232,0;4.9857,1.1258,0;0,-3.7557,0;;.8674,-.4976,0;1.7348,1.0051,0;-3.4879,-3.7569,0;-2.6054,-2.2454,0;8.2189,-2.7922,0;9.0974,-1.296,0;7.3521,-2.2833,0;8.2305,-.7871,0;11.1602,-1.0686,0;11.4473,-2.7794,0;12.1515,-.9022,0;12.4386,-2.6131,0;9.0872,-2.296,0;3.9682,-1.8787,0;13.9289,-.3402,0;4.1285,2.6309,0;.366,-5.1217,0;1.7321,-4.7557,0;4.9681,-1.8845,0;.8674,1.5126,0;1.7348,0,0;7.3535,-1.2781,0;10.813,-2.0064,0;12.7955,-1.6736,0;.8674,-2.2476,0;2.6023,1.5026,0;1.366,-3.3897,0;4.9916,2.1258,0;.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;3.6753,-.6301,0;6.2854,.8593,0;-.4337,1.2538,0;-3.7385,-4.1895,0;-3.9201,-3.5055,0;-3.037,-1.993,0;-2.3526,-1.814,0;8.5383,-3.1769,0;7.8951,-3.1732,0;9.2723,-.8276,0;9.589,-1.3874,0;7.1786,-2.7522,0;6.86,-2.1948,0;7.9135,-.4005,0;8.5555,-.407,0;10.6684,-.9786,0;11.1639,-.5686,0;11.614,-3.2508,0;11.0118,-3.025,0;11.9834,-.4313,0;12.5856,-.6541,0;12.9299,-2.7059,0;12.4335,-3.1131,0;9.2552,-2.7669,0;3.9652,-2.3787,0;3.9711,-1.3787,0;3.4682,-1.8757,0;14.3098,-.664,0;13.5479,-.0164,0;14.2527,.0408,0;3.876,2.1993,0;4.381,3.0624,0;3.6969,2.8834,0;.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;4.9652,-2.3845,0;5.4681,-1.8874,0;1.3004,-2.4976,0;2.6037,2.0026,0;13.226,-1.928,0;
Duplicates	CHEMBL5197088_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197088_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197088_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197088_p7.sdf