CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195137_p0 (2537814)

Formula C₃₀H₃₉BrN₉O₃P

MW 684.57

InChIKey ZLNDQNMJQAFLDQ-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 9

Unbranched_Chain 2

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 3.32

logP 5.0379

PSA 131.85

MR 185.057

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.07288

PM7_Total_Energy_ev -7169.0241

PM7_Electronic_Energy_ev -76903.61869

PM7_Dipole_Debye 4.60066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.097

PM7_LUMO_Energy_ev -1.076

PM7_COSMO_Area_square_ang 590.53

PM7_COSMO_Volue_cubic_ang 750.18

PM7_Electron_Affinity_ev 1.076

PM7_Ionization_Energy_ev 8.097

PM7_Energy_Gap_ev 7.021

PM7_Global_Hardness_ev 3.5105

PM7_Global_Softness_ev 0.2848597065945022

PM7_Chemical_Potential_ev -4.5865

PM7_Electronigativity_ev 4.5865

PM7_Back_Donation_Energy_ev -0.877625

PM7_Electrophilicity_ev 2.996151865831078

OPENEYE_Name 5-bromo-~{N}4-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-~{N}2-[5-ethyl-2-methoxy-4-(4-morpholino-1-piperidyl)phenyl]pyrimidine-2,4-diamine

SMILES c1c(c(cc(c1Nc2ncc(c(n2)Nc3ccn4c(c3P(=O)(C)C)ncn4)Br)OC)N5CCC(CC5)N6CCOCC6)CC

Canonical_SMILES COc1cc(N2CCC(CC2)N2CCOCC2)c(cc1Nc1ncc(c(n1)Nc1ccn2c(c1P(=O)(C)C)ncn2)Br)CC

InChI 1/C30H39BrN9O3P/c1-5-20-16-24(26(42-2)17-25(20)39-9-6-21(7-10-39)38-12-14-43-15-13-38)36-30-32-18-22(31)28(37-30)35-23-8-11-40-29(33-19-34-40)27(23)44(3,4)41/h8,11,16-19,21H,5-7,9-10,12-15H2,1-4H3,(H2,32,35,36,37)/f/h35-36H

InChI_3D 1S/C30H39BrN9O3P/c1-5-20-16-24(26(42-2)17-25(20)39-9-6-21(7-10-39)38-12-14-43-15-13-38)36-30-32-18-22(31)28(37-30)35-23-8-11-40-29(33-19-34-40)27(23)44(3,4)41/h8,11,16-19,21H,5-7,9-10,12-15H2,1-4H3,(H2,32,35,36,37)

AuxInfo 1/1/N:26,27,28,29,30,17,18,13,19,20,14,21,22,23,24,1,2,3,4,5,25,9,16,7,6,8,15,10,11,12,44,31,32,33,39,38,34,37,36,35,40,42,41,43/E:(3,4)(6,7)(9,10)(12,13)(14,15)/F:m/E:m/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;s1;s2d7;d3;s9;;;;d13;s11;s13d15;;;s17;s18;;;s21;s22;s17s18;;;;;s5s26;s3d12;s4d11;d4;d10s12;s11s14s33;s6s19s20;s21s22s25;s7s12;s10s16;;s23s24;s8s27;s15s28s29d40;s9;s1;s2;s3;s4;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s38;s39;/rC:-4.0983,-4.1364,0;-5.8291,-5.1489,0;-3.2508,.1172,0;3.2858,-.5036,0;-4.094,-5.1364,0;-4.9549,-5.6452,0;-4.9725,-3.6401,0;-5.8423,-4.1438,0;-2.3797,-.3841,0;-2.381,-1.3841,0;1.736,-1.0071,0;-4.1161,-1.3864,0;;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;-4.0656,-8.1505,0;-5.8005,-8.1655,0;-4.0744,-7.1453,0;-5.8093,-7.1604,0;-7.0266,-9.8399,0;-5.6868,-10.9422,0;-7.6653,-10.6161,0;-6.3255,-11.7184,0;-4.9288,-8.6555,0;-1.7025,-6.4941,0;-7.5743,-4.1564,0;-.133,-3.2531,0;1.867,-3.2543,0;-2.5721,-6.0004,0;-4.1233,-.3815,0;2.6938,-1.3184,0;2.6938,.311,0;-3.245,-1.8877,0;1.736,0,0;-4.9462,-6.6451,0;-6.0406,-10.0069,0;-4.98,-1.8901,0;-1.5143,-1.8829,0;.8664,-4.2537,0;-7.318,-11.5593,0;-6.7119,-3.6501,0;.867,-3.2537,0;-1.5137,.1159,0;-3.6668,-3.8839,0;-6.2595,-5.4033,0;-3.2501,.6172,0;3.7858,-.5036,0;-.4337,.2487,0;.868,1.0079,0;-3.8914,-8.6191,0;-3.5739,-8.0598,0;-6.2938,-8.0835,0;-5.9666,-8.6372,0;-3.5814,-7.2288,0;-3.9056,-6.6746,0;-5.9862,-6.6927,0;-6.3007,-7.2524,0;-6.8592,-9.3687,0;-7.4618,-9.5936,0;-5.3614,-11.3218,0;-5.2567,-10.6872,0;-7.9896,-10.2356,0;-8.0969,-10.8686,0;-6.4901,-12.1906,0;-5.8896,-11.9634,0;-4.6044,-9.036,0;-1.9494,-6.9289,0;-1.4557,-6.0593,0;-1.2677,-6.741,0;-7.3212,-4.5876,0;-7.8274,-3.7252,0;-8.0055,-4.4095,0;-.1327,-2.7531,0;-.1333,-3.7531,0;-.633,-3.2529,0;1.8667,-3.7543,0;1.8673,-2.7543,0;2.367,-3.2545,0;-2.819,-6.4352,0;-2.3253,-5.5656,0;-5.4141,-1.642,0;-1.5136,-2.3829,0;

Duplicates CHEMBL5195137_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195137_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195137_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195137_p0.sdf

Formula	C₃₀H₃₉BrN₉O₃P
MW	684.57
InChIKey	ZLNDQNMJQAFLDQ-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	9
Unbranched_Chain	2
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	3.32
logP	5.0379
PSA	131.85
MR	185.057
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.07288
PM7_Total_Energy_ev	-7169.0241
PM7_Electronic_Energy_ev	-76903.61869
PM7_Dipole_Debye	4.60066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.097
PM7_LUMO_Energy_ev	-1.076
PM7_COSMO_Area_square_ang	590.53
PM7_COSMO_Volue_cubic_ang	750.18
PM7_Electron_Affinity_ev	1.076
PM7_Ionization_Energy_ev	8.097
PM7_Energy_Gap_ev	7.021
PM7_Global_Hardness_ev	3.5105
PM7_Global_Softness_ev	0.2848597065945022
PM7_Chemical_Potential_ev	-4.5865
PM7_Electronigativity_ev	4.5865
PM7_Back_Donation_Energy_ev	-0.877625
PM7_Electrophilicity_ev	2.996151865831078
OPENEYE_Name	5-bromo-~{N}4-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-~{N}2-[5-ethyl-2-methoxy-4-(4-morpholino-1-piperidyl)phenyl]pyrimidine-2,4-diamine
SMILES	c1c(c(cc(c1Nc2ncc(c(n2)Nc3ccn4c(c3P(=O)(C)C)ncn4)Br)OC)N5CCC(CC5)N6CCOCC6)CC
Canonical_SMILES	COc1cc(N2CCC(CC2)N2CCOCC2)c(cc1Nc1ncc(c(n1)Nc1ccn2c(c1P(=O)(C)C)ncn2)Br)CC
InChI	1/C30H39BrN9O3P/c1-5-20-16-24(26(42-2)17-25(20)39-9-6-21(7-10-39)38-12-14-43-15-13-38)36-30-32-18-22(31)28(37-30)35-23-8-11-40-29(33-19-34-40)27(23)44(3,4)41/h8,11,16-19,21H,5-7,9-10,12-15H2,1-4H3,(H2,32,35,36,37)/f/h35-36H
InChI_3D	1S/C30H39BrN9O3P/c1-5-20-16-24(26(42-2)17-25(20)39-9-6-21(7-10-39)38-12-14-43-15-13-38)36-30-32-18-22(31)28(37-30)35-23-8-11-40-29(33-19-34-40)27(23)44(3,4)41/h8,11,16-19,21H,5-7,9-10,12-15H2,1-4H3,(H2,32,35,36,37)
AuxInfo	1/1/N:26,27,28,29,30,17,18,13,19,20,14,21,22,23,24,1,2,3,4,5,25,9,16,7,6,8,15,10,11,12,44,31,32,33,39,38,34,37,36,35,40,42,41,43/E:(3,4)(6,7)(9,10)(12,13)(14,15)/F:m/E:m/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;s1;s2d7;d3;s9;;;;d13;s11;s13d15;;;s17;s18;;;s21;s22;s17s18;;;;;s5s26;s3d12;s4d11;d4;d10s12;s11s14s33;s6s19s20;s21s22s25;s7s12;s10s16;;s23s24;s8s27;s15s28s29d40;s9;s1;s2;s3;s4;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s38;s39;/rC:-4.0983,-4.1364,0;-5.8291,-5.1489,0;-3.2508,.1172,0;3.2858,-.5036,0;-4.094,-5.1364,0;-4.9549,-5.6452,0;-4.9725,-3.6401,0;-5.8423,-4.1438,0;-2.3797,-.3841,0;-2.381,-1.3841,0;1.736,-1.0071,0;-4.1161,-1.3864,0;;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;-4.0656,-8.1505,0;-5.8005,-8.1655,0;-4.0744,-7.1453,0;-5.8093,-7.1604,0;-7.0266,-9.8399,0;-5.6868,-10.9422,0;-7.6653,-10.6161,0;-6.3255,-11.7184,0;-4.9288,-8.6555,0;-1.7025,-6.4941,0;-7.5743,-4.1564,0;-.133,-3.2531,0;1.867,-3.2543,0;-2.5721,-6.0004,0;-4.1233,-.3815,0;2.6938,-1.3184,0;2.6938,.311,0;-3.245,-1.8877,0;1.736,0,0;-4.9462,-6.6451,0;-6.0406,-10.0069,0;-4.98,-1.8901,0;-1.5143,-1.8829,0;.8664,-4.2537,0;-7.318,-11.5593,0;-6.7119,-3.6501,0;.867,-3.2537,0;-1.5137,.1159,0;-3.6668,-3.8839,0;-6.2595,-5.4033,0;-3.2501,.6172,0;3.7858,-.5036,0;-.4337,.2487,0;.868,1.0079,0;-3.8914,-8.6191,0;-3.5739,-8.0598,0;-6.2938,-8.0835,0;-5.9666,-8.6372,0;-3.5814,-7.2288,0;-3.9056,-6.6746,0;-5.9862,-6.6927,0;-6.3007,-7.2524,0;-6.8592,-9.3687,0;-7.4618,-9.5936,0;-5.3614,-11.3218,0;-5.2567,-10.6872,0;-7.9896,-10.2356,0;-8.0969,-10.8686,0;-6.4901,-12.1906,0;-5.8896,-11.9634,0;-4.6044,-9.036,0;-1.9494,-6.9289,0;-1.4557,-6.0593,0;-1.2677,-6.741,0;-7.3212,-4.5876,0;-7.8274,-3.7252,0;-8.0055,-4.4095,0;-.1327,-2.7531,0;-.1333,-3.7531,0;-.633,-3.2529,0;1.8667,-3.7543,0;1.8673,-2.7543,0;2.367,-3.2545,0;-2.819,-6.4352,0;-2.3253,-5.5656,0;-5.4141,-1.642,0;-1.5136,-2.3829,0;
Duplicates	CHEMBL5195137_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195137_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195137_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195137_p0.sdf