CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190420_p0 (2532642)

Formula C₃₆H₅₁BrN₇O₄PS

MW 788.78

InChIKey NWZQYQXHKJTTGF-SQBIMTKRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 50

Number_Rings 6

Number_Bonds 106

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.6

logP 7.2213

PSA 138.19

MR 220.089

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.40928

PM7_Total_Energy_ev -8168.20092

PM7_Electronic_Energy_ev -92008.02062

PM7_Dipole_Debye 4.77224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.898

PM7_LUMO_Energy_ev -0.44

PM7_COSMO_Area_square_ang 715.68

PM7_COSMO_Volue_cubic_ang 896.65

PM7_Electron_Affinity_ev 0.44

PM7_Ionization_Energy_ev 7.898

PM7_Energy_Gap_ev 7.458

PM7_Global_Hardness_ev 3.729

PM7_Global_Softness_ev 0.2681684097613301

PM7_Chemical_Potential_ev -4.169

PM7_Electronigativity_ev 4.169

PM7_Back_Donation_Energy_ev -0.93225

PM7_Electrophilicity_ev 2.3304587020648966

OPENEYE_Name 5-bromo-~{N}4-(4-cyclopropyl-2-dimethylphosphoryl-phenyl)-~{N}2-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-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)N6CCN(CC6)CCS(=O)(=O)C)CC)Br

Canonical_SMILES CCc1cc(Nc2ncc(c(n2)Nc2ccc(cc2P(=O)(C)C)C2CC2)Br)c(cc1N1CCC(CC1)N1CCN(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)/f/h39-40H

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)

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:101nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOPSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7337,-2.7424,0;-.8677,-2.2424,0;-.8706,-4.2476,0;3.461,-.0051,0;5.2018,.99,0;0,1.0051,0;-1.7396,-3.7424,0;4.3256,-.5076,0;5.1959,-.0152,0;.0014,-2.7476,0;3.4668,1.0001,0;4.3373,1.5027,0;.0043,-3.7527,0;;.8674,-.4976,0;1.7348,1.0051,0;-3.9002,-3.8409,0;-4.2466,-4.7789,0;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;-3.259,-4.6107,0;8.4387,-1.9191,0;3.3197,-1.5018,0;3.48,3.0078,0;.3663,-5.1198,0;1.7334,-4.7578,0;11.0467,-9.228,0;4.3197,-1.5076,0;10.0385,-6.4024,0;10.3746,-7.3443,0;.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;1.3714,-3.3907,0;11.6525,-7.95,0;9.7688,-8.6222,0;4.3431,2.5027,0;.8689,-4.2553,0;10.7107,-8.2861,0;-.8653,-.5012,0;-2.166,-2.4911,0;-.8669,-1.7424,0;-.8735,-4.7476,0;3.0269,-.2532,0;5.637,1.2361,0;-.4337,1.2538,0;-4.3321,-3.589,0;-3.5772,-3.4592,0;-4.2494,-5.2789,0;-4.7386,-4.6896,0;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;-3.0904,-5.0815,0;8.9319,-1.8364,0;3.3168,-2.0018,0;3.3226,-1.0018,0;2.8197,-1.4989,0;3.2275,2.5762,0;3.7326,3.4393,0;3.0485,3.2603,0;.7986,-5.3711,0;-.0659,-4.8686,0;.1151,-5.5521,0;1.9847,-4.3256,0;1.4822,-5.1901,0;2.1657,-5.0091,0;10.5758,-9.396,0;11.5176,-9.0599,0;11.2148,-9.6989,0;4.3168,-2.0076,0;4.8197,-1.5105,0;10.5094,-6.2344,0;9.5676,-6.5705,0;9.9037,-7.5123,0;10.8455,-7.1762,0;1.3004,-2.4976,0;2.6037,2.0026,0;

Duplicates CHEMBL5190420_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190420_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190420_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190420_p0.sdf

Formula	C₃₆H₅₁BrN₇O₄PS
MW	788.78
InChIKey	NWZQYQXHKJTTGF-SQBIMTKRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	50
Number_Rings	6
Number_Bonds	106
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.6
logP	7.2213
PSA	138.19
MR	220.089
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.40928
PM7_Total_Energy_ev	-8168.20092
PM7_Electronic_Energy_ev	-92008.02062
PM7_Dipole_Debye	4.77224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.898
PM7_LUMO_Energy_ev	-0.44
PM7_COSMO_Area_square_ang	715.68
PM7_COSMO_Volue_cubic_ang	896.65
PM7_Electron_Affinity_ev	0.44
PM7_Ionization_Energy_ev	7.898
PM7_Energy_Gap_ev	7.458
PM7_Global_Hardness_ev	3.729
PM7_Global_Softness_ev	0.2681684097613301
PM7_Chemical_Potential_ev	-4.169
PM7_Electronigativity_ev	4.169
PM7_Back_Donation_Energy_ev	-0.93225
PM7_Electrophilicity_ev	2.3304587020648966
OPENEYE_Name	5-bromo-~{N}4-(4-cyclopropyl-2-dimethylphosphoryl-phenyl)-~{N}2-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-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)N6CCN(CC6)CCS(=O)(=O)C)CC)Br
Canonical_SMILES	CCc1cc(Nc2ncc(c(n2)Nc2ccc(cc2P(=O)(C)C)C2CC2)Br)c(cc1N1CCC(CC1)N1CCN(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)/f/h39-40H
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)
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:101nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOPSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7337,-2.7424,0;-.8677,-2.2424,0;-.8706,-4.2476,0;3.461,-.0051,0;5.2018,.99,0;0,1.0051,0;-1.7396,-3.7424,0;4.3256,-.5076,0;5.1959,-.0152,0;.0014,-2.7476,0;3.4668,1.0001,0;4.3373,1.5027,0;.0043,-3.7527,0;;.8674,-.4976,0;1.7348,1.0051,0;-3.9002,-3.8409,0;-4.2466,-4.7789,0;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;-3.259,-4.6107,0;8.4387,-1.9191,0;3.3197,-1.5018,0;3.48,3.0078,0;.3663,-5.1198,0;1.7334,-4.7578,0;11.0467,-9.228,0;4.3197,-1.5076,0;10.0385,-6.4024,0;10.3746,-7.3443,0;.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;1.3714,-3.3907,0;11.6525,-7.95,0;9.7688,-8.6222,0;4.3431,2.5027,0;.8689,-4.2553,0;10.7107,-8.2861,0;-.8653,-.5012,0;-2.166,-2.4911,0;-.8669,-1.7424,0;-.8735,-4.7476,0;3.0269,-.2532,0;5.637,1.2361,0;-.4337,1.2538,0;-4.3321,-3.589,0;-3.5772,-3.4592,0;-4.2494,-5.2789,0;-4.7386,-4.6896,0;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;-3.0904,-5.0815,0;8.9319,-1.8364,0;3.3168,-2.0018,0;3.3226,-1.0018,0;2.8197,-1.4989,0;3.2275,2.5762,0;3.7326,3.4393,0;3.0485,3.2603,0;.7986,-5.3711,0;-.0659,-4.8686,0;.1151,-5.5521,0;1.9847,-4.3256,0;1.4822,-5.1901,0;2.1657,-5.0091,0;10.5758,-9.396,0;11.5176,-9.0599,0;11.2148,-9.6989,0;4.3168,-2.0076,0;4.8197,-1.5105,0;10.5094,-6.2344,0;9.5676,-6.5705,0;9.9037,-7.5123,0;10.8455,-7.1762,0;1.3004,-2.4976,0;2.6037,2.0026,0;
Duplicates	CHEMBL5190420_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190420_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190420_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190420_p0.sdf