CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193123_p0 (2535584)

Formula C₃₃H₄₅BrN₇O₄P

MW 714.64

InChIKey PBHWSOJNQJWVFM-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 96

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.63

logP 5.7556

PSA 114.13

MR 199.915

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.73822

PM7_Total_Energy_ev -7542.3922

PM7_Electronic_Energy_ev -82881.6485

PM7_Dipole_Debye 7.10696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.834

PM7_LUMO_Energy_ev -0.439

PM7_COSMO_Area_square_ang 634.16

PM7_COSMO_Volue_cubic_ang 784.76

PM7_Electron_Affinity_ev 0.439

PM7_Ionization_Energy_ev 7.834

PM7_Energy_Gap_ev 7.395

PM7_Global_Hardness_ev 3.6975

PM7_Global_Softness_ev 0.2704530087897228

PM7_Chemical_Potential_ev -4.1365

PM7_Electronigativity_ev 4.1365

PM7_Back_Donation_Energy_ev -0.924375

PM7_Electrophilicity_ev 2.313810987153482

OPENEYE_Name 5-bromo-~{N}4-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-~{N}2-[2-methoxy-5-methyl-4-[4-[(1~{S},4~{S})-4-methyl-1,4-diazepan-1-yl]-1-piperidyl]phenyl]pyrimidine-2,4-diamine

SMILES c1cc2c(c(c1Nc3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)N6CCCN(CC6)C)C)Br)P(=O)(C)C)OCCO2

Canonical_SMILES COc1cc(N2CCC(CC2)N2CCCN(CC2)C)c(cc1Nc1ncc(c(n1)Nc1ccc2c(c1P(=O)(C)C)OCCO2)Br)C

InChI 1/C33H45BrN7O4P/c1-22-19-26(29(43-3)20-27(22)41-13-9-23(10-14-41)40-12-6-11-39(2)15-16-40)37-33-35-21-24(34)32(38-33)36-25-7-8-28-30(45-18-17-44-28)31(25)46(4,5)42/h7-8,19-21,23H,6,9-18H2,1-5H3,(H2,35,36,37,38)/f/h36-37H

InChI_3D 1S/C33H45BrN7O4P/c1-22-19-26(29(43-3)20-27(22)41-13-9-23(10-14-41)40-12-6-11-39(2)15-16-40)37-33-35-21-24(34)32(38-33)36-25-7-8-28-30(45-18-17-44-28)31(25)46(4,5)42/h7-8,19-21,23H,6,9-18H2,1-5H3,(H2,35,36,37,38)

AuxInfo 1/1/N:29,30,31,32,33,17,1,2,18,19,21,20,22,23,25,24,26,27,3,4,5,6,28,14,8,9,7,10,12,11,13,15,16,46,34,39,40,35,38,37,36,41,44,42,43,45/E:(4,5)(9,10)(13,14)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s2;d10;s4d9;d8s11;d5;s14;;;;;s17;s17;s18;s19;;s24;;s26;s18s19;s6;;;;;s5d16;d15s16;s7s22s23;s20s24s28;s21s25s30;s8s15;s9s16;;s10s26;s11s27;s12s31;s13s32s33d41;s14;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s39;s40;/rC:.5476,-12.3487,0;1.2718,-13.0462,0;.4533,-6.5222,0;2.3832,-5.978,0;-1.9039,-8.7633,0;.7008,-5.5533,0;1.6621,-5.2777,0;-.4204,-12.6216,0;1.1743,-7.2226,0;1.0187,-14.0193,0;.0511,-14.2935,0;2.1429,-6.954,0;-.664,-13.5921,0;-2.15,-9.7379,0;-1.4308,-10.4327,0;-.2219,-9.1881,0;;3.1151,-3.0514,0;1.4322,-2.6292,0;.6314,-.7843,0;.2149,.9798,0;2.8704,-4.0264,0;1.1876,-3.6042,0;2.2562,.0066,0;2.0276,.9866,0;1.4924,-15.6912,0;.5248,-15.9654,0;2.3947,-2.3578,0;-.5545,-4.334,0;1.1137,2.4161,0;2.6155,-8.6204,0;-2.0773,-15.029,0;-3.311,-14.3376,0;-.9387,-8.4836,0;-.468,-10.1626,0;1.9055,-4.3077,0;1.6314,-.783,0;1.1181,1.4161,0;-1.6756,-11.4022,0;.741,-8.9181,0;-2.6195,-13.1039,0;1.7412,-14.7147,0;-.1939,-15.2631,0;2.8602,-7.6508,0;-2.3484,-14.0665,0;-3.1117,-10.012,0;.6693,-11.8637,0;1.7531,-12.9105,0;-.028,-6.6579,0;2.8638,-5.8402,0;-2.2636,-8.416,0;-.3094,-.3927,0;-.452,.2137,0;3.3945,-2.6368,0;3.5717,-3.255,0;.9335,-2.5931,0;1.3817,-2.1318,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;3.3692,-4.061,0;2.9239,-4.5235,0;.9058,-4.0172,0;.7315,-3.3992,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;1.991,-15.7283,0;1.5428,-16.1887,0;.7421,-16.4157,0;.1188,-16.2573,0;2.7994,-2.0641,0;-.9028,-4.6926,0;-.2061,-3.9753,0;-.9131,-3.9856,0;.6137,2.4139,0;1.6137,2.4183,0;1.1115,2.9161,0;2.1307,-8.498,0;3.1002,-8.7428,0;2.4931,-9.1052,0;-1.5961,-14.8935,0;-2.5586,-15.1646,0;-1.9418,-15.5103,0;-3.1754,-14.8188,0;-3.4465,-13.8563,0;-3.7923,-14.4731,0;-2.1566,-11.5386,0;1.0986,-9.2675,0;

Duplicates CHEMBL5193123_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193123_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193123_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193123_p0.sdf

Formula	C₃₃H₄₅BrN₇O₄P
MW	714.64
InChIKey	PBHWSOJNQJWVFM-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	96
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.63
logP	5.7556
PSA	114.13
MR	199.915
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.73822
PM7_Total_Energy_ev	-7542.3922
PM7_Electronic_Energy_ev	-82881.6485
PM7_Dipole_Debye	7.10696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.834
PM7_LUMO_Energy_ev	-0.439
PM7_COSMO_Area_square_ang	634.16
PM7_COSMO_Volue_cubic_ang	784.76
PM7_Electron_Affinity_ev	0.439
PM7_Ionization_Energy_ev	7.834
PM7_Energy_Gap_ev	7.395
PM7_Global_Hardness_ev	3.6975
PM7_Global_Softness_ev	0.2704530087897228
PM7_Chemical_Potential_ev	-4.1365
PM7_Electronigativity_ev	4.1365
PM7_Back_Donation_Energy_ev	-0.924375
PM7_Electrophilicity_ev	2.313810987153482
OPENEYE_Name	5-bromo-~{N}4-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-~{N}2-[2-methoxy-5-methyl-4-[4-[(1~{S},4~{S})-4-methyl-1,4-diazepan-1-yl]-1-piperidyl]phenyl]pyrimidine-2,4-diamine
SMILES	c1cc2c(c(c1Nc3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)N6CCCN(CC6)C)C)Br)P(=O)(C)C)OCCO2
Canonical_SMILES	COc1cc(N2CCC(CC2)N2CCCN(CC2)C)c(cc1Nc1ncc(c(n1)Nc1ccc2c(c1P(=O)(C)C)OCCO2)Br)C
InChI	1/C33H45BrN7O4P/c1-22-19-26(29(43-3)20-27(22)41-13-9-23(10-14-41)40-12-6-11-39(2)15-16-40)37-33-35-21-24(34)32(38-33)36-25-7-8-28-30(45-18-17-44-28)31(25)46(4,5)42/h7-8,19-21,23H,6,9-18H2,1-5H3,(H2,35,36,37,38)/f/h36-37H
InChI_3D	1S/C33H45BrN7O4P/c1-22-19-26(29(43-3)20-27(22)41-13-9-23(10-14-41)40-12-6-11-39(2)15-16-40)37-33-35-21-24(34)32(38-33)36-25-7-8-28-30(45-18-17-44-28)31(25)46(4,5)42/h7-8,19-21,23H,6,9-18H2,1-5H3,(H2,35,36,37,38)
AuxInfo	1/1/N:29,30,31,32,33,17,1,2,18,19,21,20,22,23,25,24,26,27,3,4,5,6,28,14,8,9,7,10,12,11,13,15,16,46,34,39,40,35,38,37,36,41,44,42,43,45/E:(4,5)(9,10)(13,14)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s2;d10;s4d9;d8s11;d5;s14;;;;;s17;s17;s18;s19;;s24;;s26;s18s19;s6;;;;;s5d16;d15s16;s7s22s23;s20s24s28;s21s25s30;s8s15;s9s16;;s10s26;s11s27;s12s31;s13s32s33d41;s14;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s39;s40;/rC:.5476,-12.3487,0;1.2718,-13.0462,0;.4533,-6.5222,0;2.3832,-5.978,0;-1.9039,-8.7633,0;.7008,-5.5533,0;1.6621,-5.2777,0;-.4204,-12.6216,0;1.1743,-7.2226,0;1.0187,-14.0193,0;.0511,-14.2935,0;2.1429,-6.954,0;-.664,-13.5921,0;-2.15,-9.7379,0;-1.4308,-10.4327,0;-.2219,-9.1881,0;;3.1151,-3.0514,0;1.4322,-2.6292,0;.6314,-.7843,0;.2149,.9798,0;2.8704,-4.0264,0;1.1876,-3.6042,0;2.2562,.0066,0;2.0276,.9866,0;1.4924,-15.6912,0;.5248,-15.9654,0;2.3947,-2.3578,0;-.5545,-4.334,0;1.1137,2.4161,0;2.6155,-8.6204,0;-2.0773,-15.029,0;-3.311,-14.3376,0;-.9387,-8.4836,0;-.468,-10.1626,0;1.9055,-4.3077,0;1.6314,-.783,0;1.1181,1.4161,0;-1.6756,-11.4022,0;.741,-8.9181,0;-2.6195,-13.1039,0;1.7412,-14.7147,0;-.1939,-15.2631,0;2.8602,-7.6508,0;-2.3484,-14.0665,0;-3.1117,-10.012,0;.6693,-11.8637,0;1.7531,-12.9105,0;-.028,-6.6579,0;2.8638,-5.8402,0;-2.2636,-8.416,0;-.3094,-.3927,0;-.452,.2137,0;3.3945,-2.6368,0;3.5717,-3.255,0;.9335,-2.5931,0;1.3817,-2.1318,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;3.3692,-4.061,0;2.9239,-4.5235,0;.9058,-4.0172,0;.7315,-3.3992,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;1.991,-15.7283,0;1.5428,-16.1887,0;.7421,-16.4157,0;.1188,-16.2573,0;2.7994,-2.0641,0;-.9028,-4.6926,0;-.2061,-3.9753,0;-.9131,-3.9856,0;.6137,2.4139,0;1.6137,2.4183,0;1.1115,2.9161,0;2.1307,-8.498,0;3.1002,-8.7428,0;2.4931,-9.1052,0;-1.5961,-14.8935,0;-2.5586,-15.1646,0;-1.9418,-15.5103,0;-3.1754,-14.8188,0;-3.4465,-13.8563,0;-3.7923,-14.4731,0;-2.1566,-11.5386,0;1.0986,-9.2675,0;
Duplicates	CHEMBL5193123_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193123_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193123_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193123_p0.sdf