CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192879_p7 (2535327)

Formula C₃₇H₅₀BrN₉O₂P

MW 763.74

InChIKey YPNNMLJETJRRNS-PTXOMCMONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 100

Number_Heavy_Atoms 50

Number_Rings 7

Number_Bonds 106

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 3

XLogP3 0

XLogP 5.26

logP 6.8845

PSA 122.65

MR 220.536

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.52303

PM7_Total_Energy_ev -7877.06868

PM7_Electronic_Energy_ev -92731.73551

PM7_Dipole_Debye 52.14403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.52

PM7_LUMO_Energy_ev -3.904

PM7_COSMO_Area_square_ang 687.2

PM7_COSMO_Volue_cubic_ang 873.07

PM7_Electron_Affinity_ev 3.904

PM7_Ionization_Energy_ev 9.52

PM7_Energy_Gap_ev 5.616

PM7_Global_Hardness_ev 2.808

PM7_Global_Softness_ev 0.3561253561253561

PM7_Chemical_Potential_ev -6.712

PM7_Electronigativity_ev 6.712

PM7_Back_Donation_Energy_ev -0.702

PM7_Electrophilicity_ev 8.021891737891737

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-4-ium-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)N7CC[NH+](CC7)C)CC)Br

Canonical_SMILES COc1cc(N2CCC(CC2)N2CC[N@H+](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)/p+1/fC37H50BrN9O2P/h42-43,45H/q+1

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)/p+1

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:100nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s44;/rC:.8679,-.4978,0;;-3.4611,2.9954,0;-5.1962,4.0005,0;-2.5954,-.5045,0;-3.4611,3.9955,0;1.7371,0,0;1.7358,1.0056,0;-4.3242,4.5005,0;0,1.0056,0;-4.3331,2.4954,0;-5.2051,2.9954,0;.8679,1.5134,0;-1.7264,.0006,0;3.4738,-.0003,0;3.4735,1.0078,0;-1.732,1.0006,0;-3.4671,.9954,0;4.3422,-.5013,0;4.3415,1.5149,0;5.2158,.0003,0;5.2154,1.0084,0;-3.4424,7.7596,0;-5.1773,7.7672,0;-3.4468,6.7544,0;-5.1818,6.762,0;-6.4106,9.4364,0;-5.0757,10.5444,0;-7.0525,10.2098,0;-5.7176,11.3178,0;-4.3077,8.2609,0;-2.0961,3.6254,0;-8.4315,11.4641,0;-6.9371,3.0005,0;-.1321,3.2634,0;1.8679,3.2634,0;-2.5936,4.4929,0;-3.47,-.0095,0;2.6038,-.4989,0;2.6012,1.5123,0;-2.5981,1.5005,0;-4.3165,6.2505,0;-5.4253,9.6075,0;-6.7092,11.1543,0;-.8675,1.5031,0;-4.3331,1.4954,0;.8679,4.2634,0;-6.0726,2.498,0;.8679,3.2634,0;-.8582,-.4957,0;.8677,-.9978,0;-.4327,-.2506,0;-3.0285,2.7448,0;-5.6277,4.2531,0;-2.5925,-1.0044,0;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;-3.2702,8.229,0;-2.9503,7.6711,0;-5.6702,7.683,0;-5.3454,8.2381,0;-2.9542,6.84,0;-3.276,6.2845,0;-5.3567,6.2936,0;-5.6736,6.852,0;-6.2412,8.966,0;-6.8447,9.1883,0;-4.7519,10.9254,0;-4.6445,10.2913,0;-7.3752,9.8279,0;-7.4851,10.4605,0;-5.8843,11.7892,0;-5.2828,11.5646,0;-3.985,8.6428,0;-1.6624,3.8741,0;-2.5299,3.3767,0;-1.8474,3.1917,0;-8.5201,10.972,0;-8.343,11.9562,0;-8.9236,11.5526,0;-7.1884,2.5682,0;-6.6859,3.4328,0;-7.3694,3.2518,0;-.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;-2.1598,4.7416,0;-2.8423,4.9267,0;-.8689,2.0031,0;-4.7662,1.2454,0;-6.7055,11.6543,0;

Duplicates CHEMBL5192879_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192879_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192879_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192879_p7.sdf

Formula	C₃₇H₅₀BrN₉O₂P
MW	763.74
InChIKey	YPNNMLJETJRRNS-PTXOMCMONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	100
Number_Heavy_Atoms	50
Number_Rings	7
Number_Bonds	106
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	3
XLogP3	0
XLogP	5.26
logP	6.8845
PSA	122.65
MR	220.536
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.52303
PM7_Total_Energy_ev	-7877.06868
PM7_Electronic_Energy_ev	-92731.73551
PM7_Dipole_Debye	52.14403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.52
PM7_LUMO_Energy_ev	-3.904
PM7_COSMO_Area_square_ang	687.2
PM7_COSMO_Volue_cubic_ang	873.07
PM7_Electron_Affinity_ev	3.904
PM7_Ionization_Energy_ev	9.52
PM7_Energy_Gap_ev	5.616
PM7_Global_Hardness_ev	2.808
PM7_Global_Softness_ev	0.3561253561253561
PM7_Chemical_Potential_ev	-6.712
PM7_Electronigativity_ev	6.712
PM7_Back_Donation_Energy_ev	-0.702
PM7_Electrophilicity_ev	8.021891737891737
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-4-ium-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)N7CC[NH+](CC7)C)CC)Br
Canonical_SMILES	COc1cc(N2CCC(CC2)N2CC[N@H+](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)/p+1/fC37H50BrN9O2P/h42-43,45H/q+1
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)/p+1
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:100nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s44;/rC:.8679,-.4978,0;;-3.4611,2.9954,0;-5.1962,4.0005,0;-2.5954,-.5045,0;-3.4611,3.9955,0;1.7371,0,0;1.7358,1.0056,0;-4.3242,4.5005,0;0,1.0056,0;-4.3331,2.4954,0;-5.2051,2.9954,0;.8679,1.5134,0;-1.7264,.0006,0;3.4738,-.0003,0;3.4735,1.0078,0;-1.732,1.0006,0;-3.4671,.9954,0;4.3422,-.5013,0;4.3415,1.5149,0;5.2158,.0003,0;5.2154,1.0084,0;-3.4424,7.7596,0;-5.1773,7.7672,0;-3.4468,6.7544,0;-5.1818,6.762,0;-6.4106,9.4364,0;-5.0757,10.5444,0;-7.0525,10.2098,0;-5.7176,11.3178,0;-4.3077,8.2609,0;-2.0961,3.6254,0;-8.4315,11.4641,0;-6.9371,3.0005,0;-.1321,3.2634,0;1.8679,3.2634,0;-2.5936,4.4929,0;-3.47,-.0095,0;2.6038,-.4989,0;2.6012,1.5123,0;-2.5981,1.5005,0;-4.3165,6.2505,0;-5.4253,9.6075,0;-6.7092,11.1543,0;-.8675,1.5031,0;-4.3331,1.4954,0;.8679,4.2634,0;-6.0726,2.498,0;.8679,3.2634,0;-.8582,-.4957,0;.8677,-.9978,0;-.4327,-.2506,0;-3.0285,2.7448,0;-5.6277,4.2531,0;-2.5925,-1.0044,0;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;-3.2702,8.229,0;-2.9503,7.6711,0;-5.6702,7.683,0;-5.3454,8.2381,0;-2.9542,6.84,0;-3.276,6.2845,0;-5.3567,6.2936,0;-5.6736,6.852,0;-6.2412,8.966,0;-6.8447,9.1883,0;-4.7519,10.9254,0;-4.6445,10.2913,0;-7.3752,9.8279,0;-7.4851,10.4605,0;-5.8843,11.7892,0;-5.2828,11.5646,0;-3.985,8.6428,0;-1.6624,3.8741,0;-2.5299,3.3767,0;-1.8474,3.1917,0;-8.5201,10.972,0;-8.343,11.9562,0;-8.9236,11.5526,0;-7.1884,2.5682,0;-6.6859,3.4328,0;-7.3694,3.2518,0;-.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;-2.1598,4.7416,0;-2.8423,4.9267,0;-.8689,2.0031,0;-4.7662,1.2454,0;-6.7055,11.6543,0;
Duplicates	CHEMBL5192879_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192879_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192879_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192879_p7.sdf