CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192879_p0 (2535326)

Formula C₃₇H₄₉BrN₉O₂P

MW 762.73

InChIKey YPNNMLJETJRRNS-DBVKRTKPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 50

Number_Rings 7

Number_Bonds 105

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 3

XLogP3 0

XLogP 5.26

logP 6.6703

PSA 121.45

MR 219.573

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.82359

PM7_Total_Energy_ev -7869.88573

PM7_Electronic_Energy_ev -92684.88602

PM7_Dipole_Debye 7.96575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.972

PM7_LUMO_Energy_ev -1.454

PM7_COSMO_Area_square_ang 684.88

PM7_COSMO_Volue_cubic_ang 871.73

PM7_Electron_Affinity_ev 1.454

PM7_Ionization_Energy_ev 7.972

PM7_Energy_Gap_ev 6.518

PM7_Global_Hardness_ev 3.259

PM7_Global_Softness_ev 0.3068425897514575

PM7_Chemical_Potential_ev -4.713

PM7_Electronigativity_ev 4.713

PM7_Back_Donation_Energy_ev -0.81475

PM7_Electrophilicity_ev 3.407850414237496

OPENEYE_Name 5-bromo-~{N}4-(1-dimethylphosphoryl-6,7,8,9-tetrahydrophenazin-2-yl)-~{N}2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]phenyl]pyrimidine-2,4-diamine

SMILES c1cc(c(c2c1nc3c(n2)CCCC3)P(=O)(C)C)Nc4c(cnc(n4)Nc5cc(c(cc5OC)N6CCC(CC6)N7CCN(CC7)C)CC)Br

Canonical_SMILES COc1cc(N2CCC(CC2)N2CCN(CC2)C)c(cc1Nc1ncc(c(n1)Nc1ccc2c(c1P(=O)(C)C)nc1c(n2)CCCC1)Br)CC

InChI 1/C37H49BrN9O2P/c1-6-24-21-31(33(49-3)22-32(24)47-15-13-25(14-16-47)46-19-17-45(2)18-20-46)43-37-39-23-26(38)36(44-37)42-30-12-11-29-34(35(30)50(4,5)48)41-28-10-8-7-9-27(28)40-29/h11-12,21-23,25H,6-10,13-20H2,1-5H3,(H2,39,42,43,44)/f/h42-43H

InChI_3D 1S/C37H49BrN9O2P/c1-6-24-21-31(33(49-3)22-32(24)47-15-13-25(14-16-47)46-19-17-45(2)18-20-46)43-37-39-23-26(38)36(44-37)42-30-12-11-29-34(35(30)50(4,5)48)41-28-10-8-7-9-27(28)40-29/h11-12,21-23,25H,6-10,13-20H2,1-5H3,(H2,39,42,43,44)

AuxInfo 1/1/N:32,33,34,35,36,37,21,22,19,20,1,2,23,24,25,26,29,30,27,28,3,4,5,6,31,14,15,16,7,10,11,9,12,8,13,17,18,50,38,39,40,45,46,41,44,43,42,47,48,49/E:(4,5)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:99nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;d7;d4s6;s2;s3;s4d11;s8d10;d5;;s15;s14;;s15;s16;s19;s20s21;;;s23;s24;;;s27;s28;s23s24;;;;;;s6s32;s5d18;s7d15;s8d16;d17s18;s9s25s26;s27s28s31;s29s30s33;s10s17;s11s18;;s12s34;s13s35s36d47;s14;s1;s2;s3;s4;s5;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s45;s46;/rC:.8679,-.4978,0;;-4.3247,-1.5093,0;-4.3159,-3.5144,0;-3.4671,.9954,0;-5.1878,-2.0143,0;1.7371,0,0;1.7358,1.0056,0;-5.1879,-3.0143,0;0,1.0056,0;-3.4527,-2.0094,0;-3.4439,-3.0145,0;.8679,1.5134,0;-2.5981,1.5005,0;3.4738,-.0003,0;3.4735,1.0078,0;-1.732,1.0006,0;-2.5954,-.5045,0;4.3422,-.5013,0;4.3415,1.5149,0;5.2158,.0003,0;5.2154,1.0084,0;-7.7972,-3.5231,0;-6.9276,-5.0244,0;-6.9273,-3.0193,0;-6.0578,-4.5206,0;-7.7455,-6.9318,0;-9.376,-6.3391,0;-8.0889,-7.8764,0;-9.7193,-7.2838,0;-7.7929,-4.5231,0;-7.5733,-.646,0;-9.4191,-8.9969,0;-2.5737,-4.5121,0;-.1321,3.2634,0;1.8679,3.2634,0;-6.7058,-1.1436,0;-3.47,-.0095,0;2.6038,-.4989,0;2.6012,1.5123,0;-1.7264,.0006,0;-6.0532,-3.5155,0;-8.3908,-6.1678,0;-9.0775,-8.0571,0;-.8675,1.5031,0;-2.5896,-1.5044,0;.8679,4.2634,0;-2.5765,-3.5121,0;.8679,3.2634,0;-2.5996,2.5005,0;.8677,-.9978,0;-.4327,-.2506,0;-4.3268,-1.0093,0;-4.316,-4.0144,0;-3.9001,1.2454,0;4.663,-.8848,0;4.0206,-.8841,0;4.019,1.897,0;4.6627,1.8981,0;5.7083,.0869,0;5.3861,-.4698,0;5.3869,1.4781,0;5.7078,.9214,0;-8.2893,-3.6115,0;-7.9693,-3.0536,0;-6.6061,-5.4073,0;-7.2492,-5.4073,0;-7.25,-2.6373,0;-6.608,-2.6346,0;-5.5652,-4.4351,0;-5.887,-4.9906,0;-7.425,-6.5481,0;-7.3122,-7.1812,0;-9.8683,-6.2521,0;-9.3752,-5.8391,0;-7.5963,-7.9621,0;-8.0868,-8.3764,0;-10.042,-7.6657,0;-10.152,-7.0331,0;-8.2855,-4.4374,0;-7.8221,-1.0797,0;-7.3245,-.2123,0;-8.007,-.3973,0;-8.9492,-9.1677,0;-9.8891,-8.8261,0;-9.59,-9.4668,0;-3.0737,-4.5135,0;-2.0737,-4.5107,0;-2.5722,-5.0121,0;-.1321,2.7634,0;-.1321,3.7634,0;-.6321,3.2634,0;1.8679,3.7634,0;2.3679,3.2634,0;1.8679,2.7634,0;-6.9546,-1.5773,0;-6.4571,-.7099,0;-.8689,2.0031,0;-2.1551,-1.7519,0;

Duplicates CHEMBL5192879_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192879_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192879_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192879_p0.sdf

Formula	C₃₇H₄₉BrN₉O₂P
MW	762.73
InChIKey	YPNNMLJETJRRNS-DBVKRTKPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	50
Number_Rings	7
Number_Bonds	105
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	3
XLogP3	0
XLogP	5.26
logP	6.6703
PSA	121.45
MR	219.573
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.82359
PM7_Total_Energy_ev	-7869.88573
PM7_Electronic_Energy_ev	-92684.88602
PM7_Dipole_Debye	7.96575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.972
PM7_LUMO_Energy_ev	-1.454
PM7_COSMO_Area_square_ang	684.88
PM7_COSMO_Volue_cubic_ang	871.73
PM7_Electron_Affinity_ev	1.454
PM7_Ionization_Energy_ev	7.972
PM7_Energy_Gap_ev	6.518
PM7_Global_Hardness_ev	3.259
PM7_Global_Softness_ev	0.3068425897514575
PM7_Chemical_Potential_ev	-4.713
PM7_Electronigativity_ev	4.713
PM7_Back_Donation_Energy_ev	-0.81475
PM7_Electrophilicity_ev	3.407850414237496
OPENEYE_Name	5-bromo-~{N}4-(1-dimethylphosphoryl-6,7,8,9-tetrahydrophenazin-2-yl)-~{N}2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]phenyl]pyrimidine-2,4-diamine
SMILES	c1cc(c(c2c1nc3c(n2)CCCC3)P(=O)(C)C)Nc4c(cnc(n4)Nc5cc(c(cc5OC)N6CCC(CC6)N7CCN(CC7)C)CC)Br
Canonical_SMILES	COc1cc(N2CCC(CC2)N2CCN(CC2)C)c(cc1Nc1ncc(c(n1)Nc1ccc2c(c1P(=O)(C)C)nc1c(n2)CCCC1)Br)CC
InChI	1/C37H49BrN9O2P/c1-6-24-21-31(33(49-3)22-32(24)47-15-13-25(14-16-47)46-19-17-45(2)18-20-46)43-37-39-23-26(38)36(44-37)42-30-12-11-29-34(35(30)50(4,5)48)41-28-10-8-7-9-27(28)40-29/h11-12,21-23,25H,6-10,13-20H2,1-5H3,(H2,39,42,43,44)/f/h42-43H
InChI_3D	1S/C37H49BrN9O2P/c1-6-24-21-31(33(49-3)22-32(24)47-15-13-25(14-16-47)46-19-17-45(2)18-20-46)43-37-39-23-26(38)36(44-37)42-30-12-11-29-34(35(30)50(4,5)48)41-28-10-8-7-9-27(28)40-29/h11-12,21-23,25H,6-10,13-20H2,1-5H3,(H2,39,42,43,44)
AuxInfo	1/1/N:32,33,34,35,36,37,21,22,19,20,1,2,23,24,25,26,29,30,27,28,3,4,5,6,31,14,15,16,7,10,11,9,12,8,13,17,18,50,38,39,40,45,46,41,44,43,42,47,48,49/E:(4,5)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:99nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;d7;d4s6;s2;s3;s4d11;s8d10;d5;;s15;s14;;s15;s16;s19;s20s21;;;s23;s24;;;s27;s28;s23s24;;;;;;s6s32;s5d18;s7d15;s8d16;d17s18;s9s25s26;s27s28s31;s29s30s33;s10s17;s11s18;;s12s34;s13s35s36d47;s14;s1;s2;s3;s4;s5;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s45;s46;/rC:.8679,-.4978,0;;-4.3247,-1.5093,0;-4.3159,-3.5144,0;-3.4671,.9954,0;-5.1878,-2.0143,0;1.7371,0,0;1.7358,1.0056,0;-5.1879,-3.0143,0;0,1.0056,0;-3.4527,-2.0094,0;-3.4439,-3.0145,0;.8679,1.5134,0;-2.5981,1.5005,0;3.4738,-.0003,0;3.4735,1.0078,0;-1.732,1.0006,0;-2.5954,-.5045,0;4.3422,-.5013,0;4.3415,1.5149,0;5.2158,.0003,0;5.2154,1.0084,0;-7.7972,-3.5231,0;-6.9276,-5.0244,0;-6.9273,-3.0193,0;-6.0578,-4.5206,0;-7.7455,-6.9318,0;-9.376,-6.3391,0;-8.0889,-7.8764,0;-9.7193,-7.2838,0;-7.7929,-4.5231,0;-7.5733,-.646,0;-9.4191,-8.9969,0;-2.5737,-4.5121,0;-.1321,3.2634,0;1.8679,3.2634,0;-6.7058,-1.1436,0;-3.47,-.0095,0;2.6038,-.4989,0;2.6012,1.5123,0;-1.7264,.0006,0;-6.0532,-3.5155,0;-8.3908,-6.1678,0;-9.0775,-8.0571,0;-.8675,1.5031,0;-2.5896,-1.5044,0;.8679,4.2634,0;-2.5765,-3.5121,0;.8679,3.2634,0;-2.5996,2.5005,0;.8677,-.9978,0;-.4327,-.2506,0;-4.3268,-1.0093,0;-4.316,-4.0144,0;-3.9001,1.2454,0;4.663,-.8848,0;4.0206,-.8841,0;4.019,1.897,0;4.6627,1.8981,0;5.7083,.0869,0;5.3861,-.4698,0;5.3869,1.4781,0;5.7078,.9214,0;-8.2893,-3.6115,0;-7.9693,-3.0536,0;-6.6061,-5.4073,0;-7.2492,-5.4073,0;-7.25,-2.6373,0;-6.608,-2.6346,0;-5.5652,-4.4351,0;-5.887,-4.9906,0;-7.425,-6.5481,0;-7.3122,-7.1812,0;-9.8683,-6.2521,0;-9.3752,-5.8391,0;-7.5963,-7.9621,0;-8.0868,-8.3764,0;-10.042,-7.6657,0;-10.152,-7.0331,0;-8.2855,-4.4374,0;-7.8221,-1.0797,0;-7.3245,-.2123,0;-8.007,-.3973,0;-8.9492,-9.1677,0;-9.8891,-8.8261,0;-9.59,-9.4668,0;-3.0737,-4.5135,0;-2.0737,-4.5107,0;-2.5722,-5.0121,0;-.1321,2.7634,0;-.1321,3.7634,0;-.6321,3.2634,0;1.8679,3.7634,0;2.3679,3.2634,0;1.8679,2.7634,0;-6.9546,-1.5773,0;-6.4571,-.7099,0;-.8689,2.0031,0;-2.1551,-1.7519,0;
Duplicates	CHEMBL5192879_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192879_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192879_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192879_p0.sdf