CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190420_p7 (2532643)

Formula C₃₆H₅₂BrN₇O₄PS

MW 789.79

InChIKey NWZQYQXHKJTTGF-PEOCKEOJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 102

Number_Heavy_Atoms 50

Number_Rings 6

Number_Bonds 107

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.6

logP 7.4355

PSA 139.39

MR 221.052

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.73116

PM7_Total_Energy_ev -8175.60995

PM7_Electronic_Energy_ev -92742.2421

PM7_Dipole_Debye 29.95081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.737

PM7_LUMO_Energy_ev -3.664

PM7_COSMO_Area_square_ang 715.8

PM7_COSMO_Volue_cubic_ang 908.66

PM7_Electron_Affinity_ev 3.664

PM7_Ionization_Energy_ev 9.737

PM7_Energy_Gap_ev 6.073

PM7_Global_Hardness_ev 3.0365

PM7_Global_Softness_ev 0.32932652725177014

PM7_Chemical_Potential_ev -6.7005

PM7_Electronigativity_ev 6.7005

PM7_Back_Donation_Energy_ev -0.759125

PM7_Electrophilicity_ev 7.39283718919809

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

SMILES c1cc(c(cc1C2CC2)P(=O)(C)C)Nc3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)[NH+]6CCN(CC6)CCS(=O)(=O)C)CC)Br

Canonical_SMILES CCc1cc(Nc2ncc(c(n2)Nc2ccc(cc2P(=O)(C)C)C2CC2)Br)c(cc1N1CCC(CC1)[NH+]1CCN(CC1)CCS(=O)(=O)C)OC

InChI 1/C36H51BrN7O4PS/c1-6-25-21-31(40-36-38-24-29(37)35(41-36)39-30-10-9-27(26-7-8-26)22-34(30)49(3,4)45)33(48-2)23-32(25)44-13-11-28(12-14-44)43-17-15-42(16-18-43)19-20-50(5,46)47/h9-10,21-24,26,28H,6-8,11-20H2,1-5H3,(H2,38,39,40,41)/p+1/fC36H52BrN7O4PS/h39-40,43H/q+1

InChI_3D 1S/C36H51BrN7O4PS/c1-6-25-21-31(40-36-38-24-29(37)35(41-36)39-30-10-9-27(26-7-8-26)22-34(30)49(3,4)45)33(48-2)23-32(25)44-13-11-28(12-14-44)43-17-15-42(16-18-43)19-20-50(5,46)47/h9-10,21-24,26,28H,6-8,11-20H2,1-5H3,(H2,38,39,40,41)/p+1

AuxInfo 1/1/N:29,30,31,32,33,34,17,18,1,2,19,20,21,22,25,26,23,24,35,36,4,3,5,6,8,27,7,28,14,10,11,9,12,13,15,16,50,37,42,43,38,41,40,39,44,45,46,47,48,49/E:(3,4)(7,8)(11,12)(13,14)(15,16)(17,18)(46,47)/F:m/E:m/CRV:50.6/rA:102nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOOOOPSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4;d5s8;s2;s4;s5d11;s3d10;d6;s14;;;s17;;;s19;s20;;;s23;s24;s7s17s18;s19s20;;;;;;s8s29;;s35;s6d16;d15s16;s9s21s22;s23s24s28;s25s26s35;s10s15;s11s16;;;;s12s30;s13s31s32d44;s33s36d45d46;s14;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s42;s43;s40;/rC:3.4685,-1.9924,0;2.6025,-1.4924,0;2.6054,-3.4976,0;1.7346,3.0051,0;3.4726,4.0052,0;0,1.0051,0;3.4744,-2.9924,0;1.7374,4.0052,0;2.602,4.5077,0;1.7334,-1.9976,0;2.6052,2.5026,0;3.4786,3.0001,0;1.7305,-3.0027,0;;.8674,-.4976,0;1.7348,1.0051,0;5.6349,-3.0909,0;5.9814,-4.0289,0;3.4657,7.022,0;1.7307,7.0193,0;3.4672,6.0168,0;1.7322,6.0141,0;2.3399,9.3644,0;.6052,9.3668,0;2.3413,10.3695,0;.6065,10.3719,0;4.9938,-3.8607,0;2.5975,7.5181,0;-.6442,5.38,0;5.2106,3.0002,0;-.2851,-3.0177,0;.7201,-4.7468,0;1.4802,14.8683,0;.2218,4.8801,0;1.476,11.8683,0;1.4774,12.8683,0;.8674,1.5126,0;1.7348,0,0;2.6005,5.5077,0;1.4718,8.8581,0;1.4746,10.8683,0;.8674,-1.4976,0;2.6023,1.5026,0;-.647,-4.3848,0;2.4788,13.8669,0;.4788,13.8697,0;4.3446,2.5001,0;.2175,-3.8822,0;1.4788,13.8683,0;-.8653,-.5012,0;3.9008,-1.7411,0;2.6017,-.9924,0;2.6083,-3.9976,0;1.3012,2.7557,0;3.9048,4.2565,0;-.4337,1.2538,0;6.0669,-2.839,0;5.312,-2.7092,0;5.9842,-4.5289,0;6.4734,-3.9396,0;3.6351,7.4924,0;3.9583,6.9364,0;1.2384,6.9322,0;1.5599,7.4892,0;3.9593,6.1053,0;3.6408,5.5478,0;1.5601,5.5447,0;1.2399,6.1012,0;2.8323,9.4515,0;2.5121,8.895,0;.4317,8.8979,0;.113,9.4553,0;2.5121,10.8394,0;2.8337,10.2825,0;.1139,10.2862,0;.437,10.8423,0;4.8252,-4.3315,0;2.9179,7.902,0;-.3942,5.813,0;-.8942,4.947,0;-1.0772,5.63,0;4.9606,3.4332,0;5.4606,2.5672,0;5.6436,3.2502,0;.1472,-2.7664,0;-.7173,-3.2689,0;-.5363,-2.5854,0;1.1523,-4.4955,0;.2878,-4.998,0;.9713,-5.179,0;.9802,14.869,0;1.9802,14.8676,0;1.4808,15.3683,0;.4718,5.3131,0;-.0281,4.447,0;1.976,11.8676,0;.976,11.869,0;.9774,12.869,0;1.9774,12.8676,0;.4344,-1.7476,0;3.0346,1.2513,0;1.1492,8.4762,0;

Duplicates CHEMBL5190420_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190420_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190420_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190420_p7.sdf

Formula	C₃₆H₅₂BrN₇O₄PS
MW	789.79
InChIKey	NWZQYQXHKJTTGF-PEOCKEOJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	102
Number_Heavy_Atoms	50
Number_Rings	6
Number_Bonds	107
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.6
logP	7.4355
PSA	139.39
MR	221.052
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.73116
PM7_Total_Energy_ev	-8175.60995
PM7_Electronic_Energy_ev	-92742.2421
PM7_Dipole_Debye	29.95081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.737
PM7_LUMO_Energy_ev	-3.664
PM7_COSMO_Area_square_ang	715.8
PM7_COSMO_Volue_cubic_ang	908.66
PM7_Electron_Affinity_ev	3.664
PM7_Ionization_Energy_ev	9.737
PM7_Energy_Gap_ev	6.073
PM7_Global_Hardness_ev	3.0365
PM7_Global_Softness_ev	0.32932652725177014
PM7_Chemical_Potential_ev	-6.7005
PM7_Electronigativity_ev	6.7005
PM7_Back_Donation_Energy_ev	-0.759125
PM7_Electrophilicity_ev	7.39283718919809
OPENEYE_Name	5-bromo-~{N}4-(4-cyclopropyl-2-dimethylphosphoryl-phenyl)-~{N}2-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-ium-1-yl]-1-piperidyl]phenyl]pyrimidine-2,4-diamine
SMILES	c1cc(c(cc1C2CC2)P(=O)(C)C)Nc3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)[NH+]6CCN(CC6)CCS(=O)(=O)C)CC)Br
Canonical_SMILES	CCc1cc(Nc2ncc(c(n2)Nc2ccc(cc2P(=O)(C)C)C2CC2)Br)c(cc1N1CCC(CC1)[NH+]1CCN(CC1)CCS(=O)(=O)C)OC
InChI	1/C36H51BrN7O4PS/c1-6-25-21-31(40-36-38-24-29(37)35(41-36)39-30-10-9-27(26-7-8-26)22-34(30)49(3,4)45)33(48-2)23-32(25)44-13-11-28(12-14-44)43-17-15-42(16-18-43)19-20-50(5,46)47/h9-10,21-24,26,28H,6-8,11-20H2,1-5H3,(H2,38,39,40,41)/p+1/fC36H52BrN7O4PS/h39-40,43H/q+1
InChI_3D	1S/C36H51BrN7O4PS/c1-6-25-21-31(40-36-38-24-29(37)35(41-36)39-30-10-9-27(26-7-8-26)22-34(30)49(3,4)45)33(48-2)23-32(25)44-13-11-28(12-14-44)43-17-15-42(16-18-43)19-20-50(5,46)47/h9-10,21-24,26,28H,6-8,11-20H2,1-5H3,(H2,38,39,40,41)/p+1
AuxInfo	1/1/N:29,30,31,32,33,34,17,18,1,2,19,20,21,22,25,26,23,24,35,36,4,3,5,6,8,27,7,28,14,10,11,9,12,13,15,16,50,37,42,43,38,41,40,39,44,45,46,47,48,49/E:(3,4)(7,8)(11,12)(13,14)(15,16)(17,18)(46,47)/F:m/E:m/CRV:50.6/rA:102nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOOOOPSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4;d5s8;s2;s4;s5d11;s3d10;d6;s14;;;s17;;;s19;s20;;;s23;s24;s7s17s18;s19s20;;;;;;s8s29;;s35;s6d16;d15s16;s9s21s22;s23s24s28;s25s26s35;s10s15;s11s16;;;;s12s30;s13s31s32d44;s33s36d45d46;s14;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s42;s43;s40;/rC:3.4685,-1.9924,0;2.6025,-1.4924,0;2.6054,-3.4976,0;1.7346,3.0051,0;3.4726,4.0052,0;0,1.0051,0;3.4744,-2.9924,0;1.7374,4.0052,0;2.602,4.5077,0;1.7334,-1.9976,0;2.6052,2.5026,0;3.4786,3.0001,0;1.7305,-3.0027,0;;.8674,-.4976,0;1.7348,1.0051,0;5.6349,-3.0909,0;5.9814,-4.0289,0;3.4657,7.022,0;1.7307,7.0193,0;3.4672,6.0168,0;1.7322,6.0141,0;2.3399,9.3644,0;.6052,9.3668,0;2.3413,10.3695,0;.6065,10.3719,0;4.9938,-3.8607,0;2.5975,7.5181,0;-.6442,5.38,0;5.2106,3.0002,0;-.2851,-3.0177,0;.7201,-4.7468,0;1.4802,14.8683,0;.2218,4.8801,0;1.476,11.8683,0;1.4774,12.8683,0;.8674,1.5126,0;1.7348,0,0;2.6005,5.5077,0;1.4718,8.8581,0;1.4746,10.8683,0;.8674,-1.4976,0;2.6023,1.5026,0;-.647,-4.3848,0;2.4788,13.8669,0;.4788,13.8697,0;4.3446,2.5001,0;.2175,-3.8822,0;1.4788,13.8683,0;-.8653,-.5012,0;3.9008,-1.7411,0;2.6017,-.9924,0;2.6083,-3.9976,0;1.3012,2.7557,0;3.9048,4.2565,0;-.4337,1.2538,0;6.0669,-2.839,0;5.312,-2.7092,0;5.9842,-4.5289,0;6.4734,-3.9396,0;3.6351,7.4924,0;3.9583,6.9364,0;1.2384,6.9322,0;1.5599,7.4892,0;3.9593,6.1053,0;3.6408,5.5478,0;1.5601,5.5447,0;1.2399,6.1012,0;2.8323,9.4515,0;2.5121,8.895,0;.4317,8.8979,0;.113,9.4553,0;2.5121,10.8394,0;2.8337,10.2825,0;.1139,10.2862,0;.437,10.8423,0;4.8252,-4.3315,0;2.9179,7.902,0;-.3942,5.813,0;-.8942,4.947,0;-1.0772,5.63,0;4.9606,3.4332,0;5.4606,2.5672,0;5.6436,3.2502,0;.1472,-2.7664,0;-.7173,-3.2689,0;-.5363,-2.5854,0;1.1523,-4.4955,0;.2878,-4.998,0;.9713,-5.179,0;.9802,14.869,0;1.9802,14.8676,0;1.4808,15.3683,0;.4718,5.3131,0;-.0281,4.447,0;1.976,11.8676,0;.976,11.869,0;.9774,12.869,0;1.9774,12.8676,0;.4344,-1.7476,0;3.0346,1.2513,0;1.1492,8.4762,0;
Duplicates	CHEMBL5190420_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190420_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190420_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190420_p7.sdf