CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186680_p0 (2528550)

Formula C₃₂H₄₁BrN₉O₂P

MW 694.61

InChIKey FQRDFGLNAOZTSA-PHLAQJRANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 91

Rotat_Bonds 9

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 4.23

logP 5.598

PSA 121.45

MR 193.419

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.71237

PM7_Total_Energy_ev -7146.10293

PM7_Electronic_Energy_ev -77047.02466

PM7_Dipole_Debye 7.12644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.863

PM7_LUMO_Energy_ev -1.62

PM7_COSMO_Area_square_ang 627.23

PM7_COSMO_Volue_cubic_ang 778.96

PM7_Electron_Affinity_ev 1.62

PM7_Ionization_Energy_ev 7.863

PM7_Energy_Gap_ev 6.243

PM7_Global_Hardness_ev 3.1215

PM7_Global_Softness_ev 0.3203588018580811

PM7_Chemical_Potential_ev -4.7415

PM7_Electronigativity_ev 4.7415

PM7_Back_Donation_Energy_ev -0.780375

PM7_Electrophilicity_ev 3.601124819798174

OPENEYE_Name 5-bromo-~{N}2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-1-piperidyl]-2-methoxy-5-methyl-phenyl]-~{N}4-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine

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

Canonical_SMILES COc1cc(N2CCC(CC2)N2C[C@@H](C2)N(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)/f/h37-38H

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)

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:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-6.9536,4.9944,0;-7.8166,3.4893,0;-6.0816,4.4944,0;-6.9446,2.9893,0;-10.1114,3.3619,0;-10.3597,4.754,0;-7.8167,4.4893,0;-10.9316,3.9338,0;-6.7151,1.1145,0;-12.2819,5.9311,0;-13.2726,4.5103,0;-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;-9.5395,4.1821,0;-.8653,-1.5069,0;-2.6004,1.4931,0;-12.3671,4.9347,0;-.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;-7.2768,5.3759,0;-6.6337,5.3787,0;-7.9867,3.0191,0;-8.3091,3.5756,0;-5.9128,4.965,0;-5.5886,4.4109,0;-6.6236,2.6059,0;-7.2657,2.6059,0;-10.3974,2.9517,0;-9.7013,3.0759,0;-10.0737,5.1641,0;-10.7698,5.04,0;-7.9895,4.9585,0;-11.2176,3.5236,0;-6.9657,1.5472,0;-6.4644,.6819,0;-7.1477,.8639,0;-11.7837,5.8885,0;-12.7801,5.9737,0;-12.2393,6.4293,0;-13.4848,4.9631,0;-13.0604,4.0576,0;-13.7253,4.2981,0;-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;

Duplicates CHEMBL5186680_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186680_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186680_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186680_p0.sdf

Formula	C₃₂H₄₁BrN₉O₂P
MW	694.61
InChIKey	FQRDFGLNAOZTSA-PHLAQJRANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	91
Rotat_Bonds	9
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	4.23
logP	5.598
PSA	121.45
MR	193.419
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.71237
PM7_Total_Energy_ev	-7146.10293
PM7_Electronic_Energy_ev	-77047.02466
PM7_Dipole_Debye	7.12644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.863
PM7_LUMO_Energy_ev	-1.62
PM7_COSMO_Area_square_ang	627.23
PM7_COSMO_Volue_cubic_ang	778.96
PM7_Electron_Affinity_ev	1.62
PM7_Ionization_Energy_ev	7.863
PM7_Energy_Gap_ev	6.243
PM7_Global_Hardness_ev	3.1215
PM7_Global_Softness_ev	0.3203588018580811
PM7_Chemical_Potential_ev	-4.7415
PM7_Electronigativity_ev	4.7415
PM7_Back_Donation_Energy_ev	-0.780375
PM7_Electrophilicity_ev	3.601124819798174
OPENEYE_Name	5-bromo-~{N}2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-1-piperidyl]-2-methoxy-5-methyl-phenyl]-~{N}4-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
SMILES	c1cc(c(c2c1nccn2)P(=O)(C)C)Nc3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)N6CC(C6)N(C)C)C)Br
Canonical_SMILES	COc1cc(N2CCC(CC2)N2C[C@@H](C2)N(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)/f/h37-38H
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)
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:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-6.9536,4.9944,0;-7.8166,3.4893,0;-6.0816,4.4944,0;-6.9446,2.9893,0;-10.1114,3.3619,0;-10.3597,4.754,0;-7.8167,4.4893,0;-10.9316,3.9338,0;-6.7151,1.1145,0;-12.2819,5.9311,0;-13.2726,4.5103,0;-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;-9.5395,4.1821,0;-.8653,-1.5069,0;-2.6004,1.4931,0;-12.3671,4.9347,0;-.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;-7.2768,5.3759,0;-6.6337,5.3787,0;-7.9867,3.0191,0;-8.3091,3.5756,0;-5.9128,4.965,0;-5.5886,4.4109,0;-6.6236,2.6059,0;-7.2657,2.6059,0;-10.3974,2.9517,0;-9.7013,3.0759,0;-10.0737,5.1641,0;-10.7698,5.04,0;-7.9895,4.9585,0;-11.2176,3.5236,0;-6.9657,1.5472,0;-6.4644,.6819,0;-7.1477,.8639,0;-11.7837,5.8885,0;-12.7801,5.9737,0;-12.2393,6.4293,0;-13.4848,4.9631,0;-13.0604,4.0576,0;-13.7253,4.2981,0;-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;
Duplicates	CHEMBL5186680_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186680_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186680_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186680_p0.sdf