CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197545_p0 (2540422)

Formula C₃₃H₄₄BrN₆O₅P

MW 715.63

InChIKey UONDVVKSMJBXOP-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 11

Unbranched_Chain 3

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 4.59

logP 6.0124

PSA 120.12

MR 194.189

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.54602

PM7_Total_Energy_ev -7637.14738

PM7_Electronic_Energy_ev -82922.83524

PM7_Dipole_Debye 7.04353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.816

PM7_LUMO_Energy_ev -0.414

PM7_COSMO_Area_square_ang 637.45

PM7_COSMO_Volue_cubic_ang 787.63

PM7_Electron_Affinity_ev 0.414

PM7_Ionization_Energy_ev 7.816

PM7_Energy_Gap_ev 7.402

PM7_Global_Hardness_ev 3.701

PM7_Global_Softness_ev 0.27019724398811135

PM7_Chemical_Potential_ev -4.115

PM7_Electronigativity_ev 4.115

PM7_Back_Donation_Energy_ev -0.92525

PM7_Electrophilicity_ev 2.287655363415293

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

SMILES c1cc2c(c(c1Nc3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)N6CC(C6)COC)CC)Br)P(=O)(C)C)OCCO2

Canonical_SMILES COC[C@@H]1CN(C1)C1CCN(CC1)c1cc(OC)c(cc1CC)Nc1ncc(c(n1)Nc1ccc2c(c1P(=O)(C)C)OCCO2)Br

InChI 1/C33H44BrN6O5P/c1-6-22-15-26(29(43-3)16-27(22)39-11-9-23(10-12-39)40-18-21(19-40)20-42-2)37-33-35-17-24(34)32(38-33)36-25-7-8-28-30(45-14-13-44-28)31(25)46(4,5)41/h7-8,15-17,21,23H,6,9-14,18-20H2,1-5H3,(H2,35,36,37,38)/f/h36-37H

InChI_3D 1S/C33H44BrN6O5P/c1-6-22-15-26(29(43-3)16-27(22)39-11-9-23(10-12-39)40-18-21(19-40)20-42-2)37-33-35-17-24(34)32(38-33)36-25-7-8-28-30(45-14-13-44-28)31(25)46(4,5)41/h7-8,15-17,21,23H,6,9-14,18-20H2,1-5H3,(H2,35,36,37,38)

AuxInfo 1/1/N:27,29,28,30,31,32,1,2,17,18,19,20,23,24,3,4,5,21,22,33,25,6,26,14,8,9,7,10,12,11,13,15,16,46,34,38,39,35,36,37,40,44,43,41,42,45/E:(4,5)(9,10)(11,12)(18,19)/F:m/E:m/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s2;d10;s4d9;d8s11;d5;s14;;;;s17;s18;;;;s23;s21s22;s17s18;;;;;;s6s27;s25;s5d16;d15s16;s7s19s20;s21s22s26;s8s15;s9s16;;s10s23;s11s24;s12s28;s29s33;s13s30s31d40;s14;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s38;s39;/rC:2.6051,-1.496,0;3.4781,-1.995,0;1.7346,3.0051,0;3.4726,4.0052,0;0,1.0051,0;1.7374,4.0052,0;2.602,4.5077,0;1.7334,-1.9976,0;2.6052,2.5026,0;3.4709,-3.0005,0;2.5998,-3.5032,0;3.4786,3.0001,0;1.7348,-2.9981,0;;.8674,-.4976,0;1.7348,1.0051,0;3.4657,7.022,0;1.7307,7.0193,0;3.4672,6.0168,0;1.7322,6.0141,0;1.5585,9.8543,0;.4757,8.9447,0;4.3395,-4.5055,0;3.4685,-5.0082,0;.5623,9.9409,0;2.5975,7.5181,0;-.6442,5.38,0;5.2106,3.0002,0;-3.1736,10.2657,0;.7163,-4.7374,0;-.6491,-4.369,0;.2218,4.8801,0;-1.1811,10.0924,0;.8674,1.5126,0;1.7348,0,0;2.6005,5.5077,0;1.4718,8.8581,0;.8674,-1.4976,0;2.6023,1.5026,0;-.2807,-3.0036,0;4.3417,-3.4978,0;2.5997,-4.5032,0;4.3446,2.5001,0;-2.1774,10.1791,0;.2178,-3.8705,0;-.8653,-.5012,0;2.6044,-.996,0;3.9115,-1.7456,0;1.3012,2.7557,0;3.9048,4.2565,0;-.4337,1.2538,0;3.6351,7.4924,0;3.9583,6.9364,0;1.2384,6.9322,0;1.5599,7.4892,0;3.9593,6.1053,0;3.6408,5.5478,0;1.5601,5.5447,0;1.2399,6.1012,0;1.6018,10.3524,0;2.0566,9.811,0;.4324,8.4466,0;-.0224,8.988,0;4.832,-4.4194,0;4.5101,-4.9755,0;3.7894,-5.3916,0;3.1463,-5.3906,0;.6056,10.439,0;2.9179,7.902,0;-.3942,5.813,0;-.8942,4.947,0;-1.0772,5.63,0;4.9606,3.4332,0;5.4606,2.5672,0;5.6436,3.2502,0;-3.1303,10.7638,0;-3.2169,9.7675,0;-3.6717,10.309,0;.2828,-4.9866,0;1.1497,-4.4881,0;.9655,-5.1708,0;-.8984,-3.9355,0;-.3999,-4.8024,0;-1.0826,-4.6182,0;.4718,5.3131,0;-.0281,4.447,0;-1.2244,9.5943,0;-1.1378,10.5906,0;.4344,-1.7476,0;3.0346,1.2513,0;

Duplicates CHEMBL5197545_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197545_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197545_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197545_p0.sdf

Formula	C₃₃H₄₄BrN₆O₅P
MW	715.63
InChIKey	UONDVVKSMJBXOP-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	11
Unbranched_Chain	3
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	4.59
logP	6.0124
PSA	120.12
MR	194.189
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.54602
PM7_Total_Energy_ev	-7637.14738
PM7_Electronic_Energy_ev	-82922.83524
PM7_Dipole_Debye	7.04353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.816
PM7_LUMO_Energy_ev	-0.414
PM7_COSMO_Area_square_ang	637.45
PM7_COSMO_Volue_cubic_ang	787.63
PM7_Electron_Affinity_ev	0.414
PM7_Ionization_Energy_ev	7.816
PM7_Energy_Gap_ev	7.402
PM7_Global_Hardness_ev	3.701
PM7_Global_Softness_ev	0.27019724398811135
PM7_Chemical_Potential_ev	-4.115
PM7_Electronigativity_ev	4.115
PM7_Back_Donation_Energy_ev	-0.92525
PM7_Electrophilicity_ev	2.287655363415293
OPENEYE_Name	5-bromo-~{N}4-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-~{N}2-[5-ethyl-2-methoxy-4-[4-[3-(methoxymethyl)azetidin-1-yl]-1-piperidyl]phenyl]pyrimidine-2,4-diamine
SMILES	c1cc2c(c(c1Nc3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)N6CC(C6)COC)CC)Br)P(=O)(C)C)OCCO2
Canonical_SMILES	COC[C@@H]1CN(C1)C1CCN(CC1)c1cc(OC)c(cc1CC)Nc1ncc(c(n1)Nc1ccc2c(c1P(=O)(C)C)OCCO2)Br
InChI	1/C33H44BrN6O5P/c1-6-22-15-26(29(43-3)16-27(22)39-11-9-23(10-12-39)40-18-21(19-40)20-42-2)37-33-35-17-24(34)32(38-33)36-25-7-8-28-30(45-14-13-44-28)31(25)46(4,5)41/h7-8,15-17,21,23H,6,9-14,18-20H2,1-5H3,(H2,35,36,37,38)/f/h36-37H
InChI_3D	1S/C33H44BrN6O5P/c1-6-22-15-26(29(43-3)16-27(22)39-11-9-23(10-12-39)40-18-21(19-40)20-42-2)37-33-35-17-24(34)32(38-33)36-25-7-8-28-30(45-14-13-44-28)31(25)46(4,5)41/h7-8,15-17,21,23H,6,9-14,18-20H2,1-5H3,(H2,35,36,37,38)
AuxInfo	1/1/N:27,29,28,30,31,32,1,2,17,18,19,20,23,24,3,4,5,21,22,33,25,6,26,14,8,9,7,10,12,11,13,15,16,46,34,38,39,35,36,37,40,44,43,41,42,45/E:(4,5)(9,10)(11,12)(18,19)/F:m/E:m/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s2;d10;s4d9;d8s11;d5;s14;;;;s17;s18;;;;s23;s21s22;s17s18;;;;;;s6s27;s25;s5d16;d15s16;s7s19s20;s21s22s26;s8s15;s9s16;;s10s23;s11s24;s12s28;s29s33;s13s30s31d40;s14;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s38;s39;/rC:2.6051,-1.496,0;3.4781,-1.995,0;1.7346,3.0051,0;3.4726,4.0052,0;0,1.0051,0;1.7374,4.0052,0;2.602,4.5077,0;1.7334,-1.9976,0;2.6052,2.5026,0;3.4709,-3.0005,0;2.5998,-3.5032,0;3.4786,3.0001,0;1.7348,-2.9981,0;;.8674,-.4976,0;1.7348,1.0051,0;3.4657,7.022,0;1.7307,7.0193,0;3.4672,6.0168,0;1.7322,6.0141,0;1.5585,9.8543,0;.4757,8.9447,0;4.3395,-4.5055,0;3.4685,-5.0082,0;.5623,9.9409,0;2.5975,7.5181,0;-.6442,5.38,0;5.2106,3.0002,0;-3.1736,10.2657,0;.7163,-4.7374,0;-.6491,-4.369,0;.2218,4.8801,0;-1.1811,10.0924,0;.8674,1.5126,0;1.7348,0,0;2.6005,5.5077,0;1.4718,8.8581,0;.8674,-1.4976,0;2.6023,1.5026,0;-.2807,-3.0036,0;4.3417,-3.4978,0;2.5997,-4.5032,0;4.3446,2.5001,0;-2.1774,10.1791,0;.2178,-3.8705,0;-.8653,-.5012,0;2.6044,-.996,0;3.9115,-1.7456,0;1.3012,2.7557,0;3.9048,4.2565,0;-.4337,1.2538,0;3.6351,7.4924,0;3.9583,6.9364,0;1.2384,6.9322,0;1.5599,7.4892,0;3.9593,6.1053,0;3.6408,5.5478,0;1.5601,5.5447,0;1.2399,6.1012,0;1.6018,10.3524,0;2.0566,9.811,0;.4324,8.4466,0;-.0224,8.988,0;4.832,-4.4194,0;4.5101,-4.9755,0;3.7894,-5.3916,0;3.1463,-5.3906,0;.6056,10.439,0;2.9179,7.902,0;-.3942,5.813,0;-.8942,4.947,0;-1.0772,5.63,0;4.9606,3.4332,0;5.4606,2.5672,0;5.6436,3.2502,0;-3.1303,10.7638,0;-3.2169,9.7675,0;-3.6717,10.309,0;.2828,-4.9866,0;1.1497,-4.4881,0;.9655,-5.1708,0;-.8984,-3.9355,0;-.3999,-4.8024,0;-1.0826,-4.6182,0;.4718,5.3131,0;-.0281,4.447,0;-1.2244,9.5943,0;-1.1378,10.5906,0;.4344,-1.7476,0;3.0346,1.2513,0;
Duplicates	CHEMBL5197545_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197545_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197545_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197545_p0.sdf