CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199678_p0 (2542667)

Formula C₃₁H₄₁BrN₉O₃P

MW 698.6

InChIKey ZXLLALWXCFPNHL-HQWBRPTQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 91

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.04

logP 5.2839

PSA 131.85

MR 189.864

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.33526

PM7_Total_Energy_ev -7317.84836

PM7_Electronic_Energy_ev -78947.56818

PM7_Dipole_Debye 5.88599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.994

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 618.1

PM7_COSMO_Volue_cubic_ang 784.27

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 7.994

PM7_Energy_Gap_ev 6.946

PM7_Global_Hardness_ev 3.473

PM7_Global_Softness_ev 0.28793550244745175

PM7_Chemical_Potential_ev -4.521

PM7_Electronigativity_ev 4.521

PM7_Back_Donation_Energy_ev -0.86825

PM7_Electrophilicity_ev 2.942620357040023

OPENEYE_Name 5-bromo-~{N}4-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-~{N}2-[5-ethyl-2-methoxy-4-[4-[3-(methoxymethyl)azetidin-1-yl]-1-piperidyl]phenyl]pyrimidine-2,4-diamine

SMILES c1c(c(cc(c1Nc2ncc(c(n2)Nc3ccc4ncnn4c3P(=O)(C)C)Br)OC)N5CCC(CC5)N6CC(C6)COC)CC

Canonical_SMILES COC[C@@H]1CN(C1)C1CCN(CC1)c1cc(OC)c(cc1CC)Nc1ncc(c(n1)Nc1ccc2n(c1P(=O)(C)C)ncn2)Br

InChI 1/C31H41BrN9O3P/c1-6-21-13-25(27(44-3)14-26(21)39-11-9-22(10-12-39)40-16-20(17-40)18-43-2)37-31-33-15-23(32)29(38-31)36-24-7-8-28-34-19-35-41(28)30(24)45(4,5)42/h7-8,13-15,19-20,22H,6,9-12,16-18H2,1-5H3,(H2,33,36,37,38)/f/h36-37H

InChI_3D 1S/C31H41BrN9O3P/c1-6-21-13-25(27(44-3)14-26(21)39-11-9-22(10-12-39)40-16-20(17-40)18-43-2)37-31-33-15-23(32)29(38-31)36-24-7-8-28-34-19-35-41(28)30(24)45(4,5)42/h7-8,13-15,19-20,22H,6,9-12,16-18H2,1-5H3,(H2,33,36,37,38)

AuxInfo 1/1/N:25,27,26,28,29,30,14,13,17,18,19,20,1,2,3,21,22,31,4,23,5,24,9,15,7,6,8,11,10,16,12,45,32,33,34,40,39,35,37,38,36,41,43,42,44/E:(4,5)(9,10)(11,12)(16,17)/F:m/E:m/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;s1;s2d7;d3;s9;;;s11;d13;s14;d15;;;s17;s18;;;s21s22;s17s18;;;;;;s5s25;s23;s3d12;s4d11;d4;d10s12;s11s16s34;s6s19s20;s21s22s24;s7s12;s10s15;;s8s26;s27s31;s16s28s29d41;s9;s1;s2;s3;s4;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s39;s40;/rC:-4.1015,-3.3864,0;-5.8323,-4.3989,0;-3.2508,.1172,0;3.2858,-.5036,0;-4.0972,-4.3864,0;-4.9581,-4.8952,0;-4.9757,-2.8901,0;-5.8455,-3.3939,0;-2.3797,-.3841,0;-2.381,-1.3841,0;1.736,0,0;-4.1161,-1.3864,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;-4.0688,-7.4005,0;-5.8038,-7.4155,0;-4.0776,-6.3953,0;-5.8125,-6.4104,0;-7.0391,-9.3536,0;-5.9471,-10.2521,0;-6.9423,-10.3489,0;-4.932,-7.9055,0;-1.7057,-5.7441,0;-7.5775,-3.4064,0;-6.5794,-14.0813,0;1.867,-3.2543,0;-.133,-3.2531,0;-2.5754,-5.2504,0;-6.7729,-12.0906,0;-4.1233,-.3815,0;2.6938,.311,0;2.6938,-1.3184,0;-3.245,-1.8877,0;1.736,-1.0071,0;-4.9495,-5.8952,0;-6.0438,-9.2569,0;-4.98,-1.8901,0;-1.5143,-1.8829,0;.8664,-4.2537,0;-6.7151,-2.9001,0;-6.6762,-13.0859,0;.867,-3.2537,0;-1.5137,.1159,0;-3.67,-3.1339,0;-6.2627,-4.6533,0;-3.2501,.6172,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-3.8946,-7.8691,0;-3.5771,-7.3098,0;-6.297,-7.3335,0;-5.9698,-7.8872,0;-3.5846,-6.4788,0;-3.9088,-5.9246,0;-5.9894,-5.9427,0;-6.304,-6.5024,0;-7.5367,-9.402,0;-7.0875,-8.856,0;-5.4494,-10.2037,0;-5.8987,-10.7497,0;-7.44,-10.3972,0;-4.6076,-8.286,0;-1.9526,-6.1789,0;-1.4589,-5.3093,0;-1.2709,-5.991,0;-7.3244,-3.8376,0;-7.8306,-2.9752,0;-8.0087,-3.6595,0;-6.0817,-14.0329,0;-7.077,-14.1296,0;-6.531,-14.5789,0;1.8673,-2.7543,0;1.8667,-3.7543,0;2.367,-3.2545,0;-.1333,-3.7531,0;-.1327,-2.7531,0;-.633,-3.2529,0;-2.8222,-5.6852,0;-2.3285,-4.8156,0;-6.2753,-12.0423,0;-7.2706,-12.139,0;-5.4141,-1.642,0;-1.5136,-2.3829,0;

Duplicates CHEMBL5199678_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199678_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199678_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199678_p0.sdf

Formula	C₃₁H₄₁BrN₉O₃P
MW	698.6
InChIKey	ZXLLALWXCFPNHL-HQWBRPTQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	91
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.04
logP	5.2839
PSA	131.85
MR	189.864
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.33526
PM7_Total_Energy_ev	-7317.84836
PM7_Electronic_Energy_ev	-78947.56818
PM7_Dipole_Debye	5.88599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.994
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	618.1
PM7_COSMO_Volue_cubic_ang	784.27
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	7.994
PM7_Energy_Gap_ev	6.946
PM7_Global_Hardness_ev	3.473
PM7_Global_Softness_ev	0.28793550244745175
PM7_Chemical_Potential_ev	-4.521
PM7_Electronigativity_ev	4.521
PM7_Back_Donation_Energy_ev	-0.86825
PM7_Electrophilicity_ev	2.942620357040023
OPENEYE_Name	5-bromo-~{N}4-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-~{N}2-[5-ethyl-2-methoxy-4-[4-[3-(methoxymethyl)azetidin-1-yl]-1-piperidyl]phenyl]pyrimidine-2,4-diamine
SMILES	c1c(c(cc(c1Nc2ncc(c(n2)Nc3ccc4ncnn4c3P(=O)(C)C)Br)OC)N5CCC(CC5)N6CC(C6)COC)CC
Canonical_SMILES	COC[C@@H]1CN(C1)C1CCN(CC1)c1cc(OC)c(cc1CC)Nc1ncc(c(n1)Nc1ccc2n(c1P(=O)(C)C)ncn2)Br
InChI	1/C31H41BrN9O3P/c1-6-21-13-25(27(44-3)14-26(21)39-11-9-22(10-12-39)40-16-20(17-40)18-43-2)37-31-33-15-23(32)29(38-31)36-24-7-8-28-34-19-35-41(28)30(24)45(4,5)42/h7-8,13-15,19-20,22H,6,9-12,16-18H2,1-5H3,(H2,33,36,37,38)/f/h36-37H
InChI_3D	1S/C31H41BrN9O3P/c1-6-21-13-25(27(44-3)14-26(21)39-11-9-22(10-12-39)40-16-20(17-40)18-43-2)37-31-33-15-23(32)29(38-31)36-24-7-8-28-34-19-35-41(28)30(24)45(4,5)42/h7-8,13-15,19-20,22H,6,9-12,16-18H2,1-5H3,(H2,33,36,37,38)
AuxInfo	1/1/N:25,27,26,28,29,30,14,13,17,18,19,20,1,2,3,21,22,31,4,23,5,24,9,15,7,6,8,11,10,16,12,45,32,33,34,40,39,35,37,38,36,41,43,42,44/E:(4,5)(9,10)(11,12)(16,17)/F:m/E:m/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;s1;s2d7;d3;s9;;;s11;d13;s14;d15;;;s17;s18;;;s21s22;s17s18;;;;;;s5s25;s23;s3d12;s4d11;d4;d10s12;s11s16s34;s6s19s20;s21s22s24;s7s12;s10s15;;s8s26;s27s31;s16s28s29d41;s9;s1;s2;s3;s4;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s39;s40;/rC:-4.1015,-3.3864,0;-5.8323,-4.3989,0;-3.2508,.1172,0;3.2858,-.5036,0;-4.0972,-4.3864,0;-4.9581,-4.8952,0;-4.9757,-2.8901,0;-5.8455,-3.3939,0;-2.3797,-.3841,0;-2.381,-1.3841,0;1.736,0,0;-4.1161,-1.3864,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;-4.0688,-7.4005,0;-5.8038,-7.4155,0;-4.0776,-6.3953,0;-5.8125,-6.4104,0;-7.0391,-9.3536,0;-5.9471,-10.2521,0;-6.9423,-10.3489,0;-4.932,-7.9055,0;-1.7057,-5.7441,0;-7.5775,-3.4064,0;-6.5794,-14.0813,0;1.867,-3.2543,0;-.133,-3.2531,0;-2.5754,-5.2504,0;-6.7729,-12.0906,0;-4.1233,-.3815,0;2.6938,.311,0;2.6938,-1.3184,0;-3.245,-1.8877,0;1.736,-1.0071,0;-4.9495,-5.8952,0;-6.0438,-9.2569,0;-4.98,-1.8901,0;-1.5143,-1.8829,0;.8664,-4.2537,0;-6.7151,-2.9001,0;-6.6762,-13.0859,0;.867,-3.2537,0;-1.5137,.1159,0;-3.67,-3.1339,0;-6.2627,-4.6533,0;-3.2501,.6172,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-3.8946,-7.8691,0;-3.5771,-7.3098,0;-6.297,-7.3335,0;-5.9698,-7.8872,0;-3.5846,-6.4788,0;-3.9088,-5.9246,0;-5.9894,-5.9427,0;-6.304,-6.5024,0;-7.5367,-9.402,0;-7.0875,-8.856,0;-5.4494,-10.2037,0;-5.8987,-10.7497,0;-7.44,-10.3972,0;-4.6076,-8.286,0;-1.9526,-6.1789,0;-1.4589,-5.3093,0;-1.2709,-5.991,0;-7.3244,-3.8376,0;-7.8306,-2.9752,0;-8.0087,-3.6595,0;-6.0817,-14.0329,0;-7.077,-14.1296,0;-6.531,-14.5789,0;1.8673,-2.7543,0;1.8667,-3.7543,0;2.367,-3.2545,0;-.1333,-3.7531,0;-.1327,-2.7531,0;-.633,-3.2529,0;-2.8222,-5.6852,0;-2.3285,-4.8156,0;-6.2753,-12.0423,0;-7.2706,-12.139,0;-5.4141,-1.642,0;-1.5136,-2.3829,0;
Duplicates	CHEMBL5199678_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199678_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199678_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199678_p0.sdf