CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186680_p7 (2528551)

Formula C₃₂H₄₂BrN₉O₂P

MW 695.62

InChIKey FQRDFGLNAOZTSA-WMCVXNHDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 87

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 92

Rotat_Bonds 9

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 4.23

logP 4.1809

PSA 122.65

MR 194.677

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 214.4445

PM7_Total_Energy_ev -7153.07084

PM7_Electronic_Energy_ev -77228.9485

PM7_Dipole_Debye 53.68902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.589

PM7_LUMO_Energy_ev -4.021

PM7_COSMO_Area_square_ang 629.74

PM7_COSMO_Volue_cubic_ang 784.74

PM7_Electron_Affinity_ev 4.021

PM7_Ionization_Energy_ev 9.589

PM7_Energy_Gap_ev 5.568

PM7_Global_Hardness_ev 2.784

PM7_Global_Softness_ev 0.35919540229885055

PM7_Chemical_Potential_ev -6.805

PM7_Electronigativity_ev 6.805

PM7_Back_Donation_Energy_ev -0.696

PM7_Electrophilicity_ev 8.316814834770115

OPENEYE_Name [1-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methyl-phenyl]-4-piperidyl]azetidin-3-yl]-dimethyl-ammonium

SMILES c1cc(c(c2c1nccn2)P(=O)(C)C)Nc3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)N6CC(C6)[NH+](C)C)C)Br

Canonical_SMILES COc1cc(N2CCC(CC2)N2C[C@@H](C2)[NH+](C)C)c(cc1Nc1ncc(c(n1)Nc1ccc2c(c1P(=O)(C)C)nccn2)Br)C

InChI 1/C32H41BrN9O2P/c1-20-15-26(28(44-4)16-27(20)41-13-9-21(10-14-41)42-18-22(19-42)40(2)3)38-32-36-17-23(33)31(39-32)37-25-8-7-24-29(35-12-11-34-24)30(25)45(5,6)43/h7-8,11-12,15-17,21-22H,9-10,13-14,18-19H2,1-6H3,(H2,36,37,38,39)/p+1/fC32H42BrN9O2P/h37-38,40H/q+1

InChI_3D 1S/C32H41BrN9O2P/c1-20-15-26(28(44-4)16-27(20)41-13-9-21(10-14-41)42-18-22(19-42)40(2)3)38-32-36-17-23(33)31(39-32)37-25-8-7-24-29(35-12-11-34-24)30(25)45(5,6)43/h7-8,11-12,15-17,21-22H,9-10,13-14,18-19H2,1-6H3,(H2,36,37,38,39)/p+1

AuxInfo 1/1/N:27,28,29,30,31,32,1,2,19,20,5,6,21,22,3,4,7,23,24,8,25,26,16,9,12,13,11,14,10,15,17,18,45,33,34,35,39,40,36,41,37,38,42,43,44/E:(2,3)(5,6)(9,10)(13,14)(18,19)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;;d3;s1;s9;d4s8;s2;s3;s4d13;s10d12;d7;s16;;;;s19;s20;;;s19s20;s23s24;s8;;;;;;s5d9;s6d10;s7d18;d17s18;s11s21s22;s23s24s25;s12s17;s13s18;s26s28s29;;s14s30;s15s31s32d42;s16;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s39;s40;s41;/rC:.8679,.5078,0;;-4.3355,1.4905,0;-4.3354,3.4957,0;3.4735,.0022,0;3.4748,-1.0035,0;-3.4671,-1.0105,0;-5.2008,1.9918,0;1.7358,0,0;1.7371,-1.0057,0;-5.2052,2.9918,0;0,-1.0057,0;-3.4657,1.9944,0;-3.4612,2.9996,0;.8679,-1.5035,0;-2.596,-1.5118,0;-1.732,-1.0082,0;-2.6019,.4931,0;-7.8166,3.4893,0;-6.9536,4.9944,0;-6.9446,2.9893,0;-6.0816,4.4944,0;-9.3295,6.5505,0;-8.0026,7.0393,0;-7.8167,4.4893,0;-8.9104,7.4584,0;-6.7151,1.1145,0;-9.085,9.4664,0;-7.758,9.9552,0;-2.5974,4.5008,0;1.8673,-3.2538,0;.867,-4.2535,0;2.6012,.5067,0;2.6038,-1.5046,0;-3.4744,-.0055,0;-1.7307,-.0082,0;-6.0727,3.4893,0;-8.4216,6.1315,0;-.8653,-1.5069,0;-2.6004,1.4931,0;-8.1771,9.0473,0;-.1327,-3.2532,0;-2.596,3.5008,0;.8673,-3.2535,0;-2.5932,-2.5118,0;.8679,1.0078,0;-.4337,.2487,0;-4.3354,.9905,0;-4.3376,3.9957,0;3.9064,.2523,0;3.9078,-1.2536,0;-3.8991,-1.2623,0;-8.3091,3.5756,0;-7.9867,3.0191,0;-6.6337,5.3787,0;-7.2768,5.3759,0;-7.2657,2.6059,0;-6.6236,2.6059,0;-5.5886,4.4109,0;-5.9128,4.965,0;-9.7835,6.76,0;-9.539,6.0965,0;-7.5486,6.8298,0;-7.793,7.4933,0;-8.3089,4.4015,0;-9.3644,7.6679,0;-6.9657,1.5472,0;-6.4644,.6819,0;-7.1477,.8639,0;-8.8755,9.9203,0;-9.2945,9.0124,0;-9.539,9.6759,0;-7.304,9.7457,0;-8.212,10.1648,0;-7.5484,10.4092,0;-3.0974,4.5001,0;-2.0974,4.5016,0;-2.5982,5.0008,0;1.8675,-2.7538,0;1.8672,-3.7538,0;2.3673,-3.254,0;1.367,-4.2537,0;.367,-4.2533,0;.8669,-4.7535,0;-.8646,-2.0069,0;-2.167,1.7425,0;-7.7231,8.8377,0;

Duplicates CHEMBL5186680_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186680_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186680_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186680_p7.sdf

Formula	C₃₂H₄₂BrN₉O₂P
MW	695.62
InChIKey	FQRDFGLNAOZTSA-WMCVXNHDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	87
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	92
Rotat_Bonds	9
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	4.23
logP	4.1809
PSA	122.65
MR	194.677
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	214.4445
PM7_Total_Energy_ev	-7153.07084
PM7_Electronic_Energy_ev	-77228.9485
PM7_Dipole_Debye	53.68902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.589
PM7_LUMO_Energy_ev	-4.021
PM7_COSMO_Area_square_ang	629.74
PM7_COSMO_Volue_cubic_ang	784.74
PM7_Electron_Affinity_ev	4.021
PM7_Ionization_Energy_ev	9.589
PM7_Energy_Gap_ev	5.568
PM7_Global_Hardness_ev	2.784
PM7_Global_Softness_ev	0.35919540229885055
PM7_Chemical_Potential_ev	-6.805
PM7_Electronigativity_ev	6.805
PM7_Back_Donation_Energy_ev	-0.696
PM7_Electrophilicity_ev	8.316814834770115
OPENEYE_Name	[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methyl-phenyl]-4-piperidyl]azetidin-3-yl]-dimethyl-ammonium
SMILES	c1cc(c(c2c1nccn2)P(=O)(C)C)Nc3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)N6CC(C6)[NH+](C)C)C)Br
Canonical_SMILES	COc1cc(N2CCC(CC2)N2C[C@@H](C2)[NH+](C)C)c(cc1Nc1ncc(c(n1)Nc1ccc2c(c1P(=O)(C)C)nccn2)Br)C
InChI	1/C32H41BrN9O2P/c1-20-15-26(28(44-4)16-27(20)41-13-9-21(10-14-41)42-18-22(19-42)40(2)3)38-32-36-17-23(33)31(39-32)37-25-8-7-24-29(35-12-11-34-24)30(25)45(5,6)43/h7-8,11-12,15-17,21-22H,9-10,13-14,18-19H2,1-6H3,(H2,36,37,38,39)/p+1/fC32H42BrN9O2P/h37-38,40H/q+1
InChI_3D	1S/C32H41BrN9O2P/c1-20-15-26(28(44-4)16-27(20)41-13-9-21(10-14-41)42-18-22(19-42)40(2)3)38-32-36-17-23(33)31(39-32)37-25-8-7-24-29(35-12-11-34-24)30(25)45(5,6)43/h7-8,11-12,15-17,21-22H,9-10,13-14,18-19H2,1-6H3,(H2,36,37,38,39)/p+1
AuxInfo	1/1/N:27,28,29,30,31,32,1,2,19,20,5,6,21,22,3,4,7,23,24,8,25,26,16,9,12,13,11,14,10,15,17,18,45,33,34,35,39,40,36,41,37,38,42,43,44/E:(2,3)(5,6)(9,10)(13,14)(18,19)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;;d3;s1;s9;d4s8;s2;s3;s4d13;s10d12;d7;s16;;;;s19;s20;;;s19s20;s23s24;s8;;;;;;s5d9;s6d10;s7d18;d17s18;s11s21s22;s23s24s25;s12s17;s13s18;s26s28s29;;s14s30;s15s31s32d42;s16;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s39;s40;s41;/rC:.8679,.5078,0;;-4.3355,1.4905,0;-4.3354,3.4957,0;3.4735,.0022,0;3.4748,-1.0035,0;-3.4671,-1.0105,0;-5.2008,1.9918,0;1.7358,0,0;1.7371,-1.0057,0;-5.2052,2.9918,0;0,-1.0057,0;-3.4657,1.9944,0;-3.4612,2.9996,0;.8679,-1.5035,0;-2.596,-1.5118,0;-1.732,-1.0082,0;-2.6019,.4931,0;-7.8166,3.4893,0;-6.9536,4.9944,0;-6.9446,2.9893,0;-6.0816,4.4944,0;-9.3295,6.5505,0;-8.0026,7.0393,0;-7.8167,4.4893,0;-8.9104,7.4584,0;-6.7151,1.1145,0;-9.085,9.4664,0;-7.758,9.9552,0;-2.5974,4.5008,0;1.8673,-3.2538,0;.867,-4.2535,0;2.6012,.5067,0;2.6038,-1.5046,0;-3.4744,-.0055,0;-1.7307,-.0082,0;-6.0727,3.4893,0;-8.4216,6.1315,0;-.8653,-1.5069,0;-2.6004,1.4931,0;-8.1771,9.0473,0;-.1327,-3.2532,0;-2.596,3.5008,0;.8673,-3.2535,0;-2.5932,-2.5118,0;.8679,1.0078,0;-.4337,.2487,0;-4.3354,.9905,0;-4.3376,3.9957,0;3.9064,.2523,0;3.9078,-1.2536,0;-3.8991,-1.2623,0;-8.3091,3.5756,0;-7.9867,3.0191,0;-6.6337,5.3787,0;-7.2768,5.3759,0;-7.2657,2.6059,0;-6.6236,2.6059,0;-5.5886,4.4109,0;-5.9128,4.965,0;-9.7835,6.76,0;-9.539,6.0965,0;-7.5486,6.8298,0;-7.793,7.4933,0;-8.3089,4.4015,0;-9.3644,7.6679,0;-6.9657,1.5472,0;-6.4644,.6819,0;-7.1477,.8639,0;-8.8755,9.9203,0;-9.2945,9.0124,0;-9.539,9.6759,0;-7.304,9.7457,0;-8.212,10.1648,0;-7.5484,10.4092,0;-3.0974,4.5001,0;-2.0974,4.5016,0;-2.5982,5.0008,0;1.8675,-2.7538,0;1.8672,-3.7538,0;2.3673,-3.254,0;1.367,-4.2537,0;.367,-4.2533,0;.8669,-4.7535,0;-.8646,-2.0069,0;-2.167,1.7425,0;-7.7231,8.8377,0;
Duplicates	CHEMBL5186680_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186680_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186680_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186680_p7.sdf