CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195904_p0 (2538648)

Formula C₃₂H₄₂BrN₆O₅P

MW 701.6

InChIKey AMWUVEWQONIXQF-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 92

Rotat_Bonds 10

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 4.42

logP 5.9009

PSA 120.12

MR 189.382

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.08093

PM7_Total_Energy_ev -7487.36963

PM7_Electronic_Energy_ev -79104.43838

PM7_Dipole_Debye 7.74269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.81

PM7_LUMO_Energy_ev -0.428

PM7_COSMO_Area_square_ang 629.72

PM7_COSMO_Volue_cubic_ang 760.6

PM7_Electron_Affinity_ev 0.428

PM7_Ionization_Energy_ev 7.81

PM7_Energy_Gap_ev 7.382

PM7_Global_Hardness_ev 3.691

PM7_Global_Softness_ev 0.270929287455974

PM7_Chemical_Potential_ev -4.119

PM7_Electronigativity_ev 4.119

PM7_Back_Donation_Energy_ev -0.92275

PM7_Electrophilicity_ev 2.2983149552966675

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

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

Canonical_SMILES CCO[C@@H]1CN(C1)C1CCN(CC1)c1cc(OC)c(cc1C)Nc1ncc(c(n1)Nc1ccc2c(c1P(=O)(C)C)OCCO2)Br

InChI 1/C32H42BrN6O5P/c1-6-42-22-18-39(19-22)21-9-11-38(12-10-21)26-16-28(41-3)25(15-20(26)2)36-32-34-17-23(33)31(37-32)35-24-7-8-27-29(44-14-13-43-27)30(24)45(4,5)40/h7-8,15-17,21-22H,6,9-14,18-19H2,1-5H3,(H2,34,35,36,37)/f/h35-36H

InChI_3D 1S/C32H42BrN6O5P/c1-6-42-22-18-39(19-22)21-9-11-38(12-10-21)26-16-28(41-3)25(15-20(26)2)36-32-34-17-23(33)31(37-32)35-24-7-8-27-29(44-14-13-43-27)30(24)45(4,5)40/h7-8,15-17,21-22H,6,9-14,18-19H2,1-5H3,(H2,34,35,36,37)

AuxInfo 1/1/N:28,27,29,30,31,32,1,2,17,18,19,20,23,24,3,4,5,21,22,6,25,26,14,8,9,7,10,12,11,13,15,16,45,33,37,38,34,35,36,39,42,43,40,41,44/E:(4,5)(9,10)(11,12)(18,19)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s2;d10;s4d9;d8s11;d5;s14;;;;s17;s18;;;;s23;s17s18;s21s22;s6;;;;;s28;s5d16;d15s16;s7s19s20;s21s22s25;s8s15;s9s16;;s10s23;s11s24;s12s29;s26s32;s13s30s31d39;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;s37;s38;/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;2.0409,9.28,0;.9581,8.3704,0;4.3395,-4.5055,0;3.4685,-5.0082,0;2.5975,7.5181,0;1.0447,9.3666,0;.8714,4.5051,0;-1.944,9.6264,0;5.2106,3.0002,0;.7163,-4.7374,0;-.6491,-4.369,0;-.9478,9.5398,0;.8674,1.5126,0;1.7348,0,0;2.6005,5.5077,0;1.9543,8.2838,0;.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;.0485,9.4532,0;.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;2.0842,9.7781,0;2.539,9.2367,0;.9148,7.8723,0;.46,8.4137,0;4.832,-4.4194,0;4.5101,-4.9755,0;3.7894,-5.3916,0;3.1463,-5.3906,0;2.9179,7.902,0;1.088,9.8647,0;.6214,4.0721,0;1.1214,4.9381,0;.4384,4.7551,0;-1.9007,10.1246,0;-1.9873,9.1283,0;-2.4421,9.6697,0;4.9606,3.4332,0;5.4606,2.5672,0;5.6436,3.2502,0;.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;-.9911,9.0417,0;-.9045,10.0379,0;.4344,-1.7476,0;3.0346,1.2513,0;

Duplicates CHEMBL5195904_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195904_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195904_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195904_p0.sdf

Formula	C₃₂H₄₂BrN₆O₅P
MW	701.6
InChIKey	AMWUVEWQONIXQF-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	92
Rotat_Bonds	10
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	4.42
logP	5.9009
PSA	120.12
MR	189.382
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.08093
PM7_Total_Energy_ev	-7487.36963
PM7_Electronic_Energy_ev	-79104.43838
PM7_Dipole_Debye	7.74269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.81
PM7_LUMO_Energy_ev	-0.428
PM7_COSMO_Area_square_ang	629.72
PM7_COSMO_Volue_cubic_ang	760.6
PM7_Electron_Affinity_ev	0.428
PM7_Ionization_Energy_ev	7.81
PM7_Energy_Gap_ev	7.382
PM7_Global_Hardness_ev	3.691
PM7_Global_Softness_ev	0.270929287455974
PM7_Chemical_Potential_ev	-4.119
PM7_Electronigativity_ev	4.119
PM7_Back_Donation_Energy_ev	-0.92275
PM7_Electrophilicity_ev	2.2983149552966675
OPENEYE_Name	5-bromo-~{N}4-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-~{N}2-[4-[4-(3-ethoxyazetidin-1-yl)-1-piperidyl]-2-methoxy-5-methyl-phenyl]pyrimidine-2,4-diamine
SMILES	c1cc2c(c(c1Nc3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)N6CC(C6)OCC)C)Br)P(=O)(C)C)OCCO2
Canonical_SMILES	CCO[C@@H]1CN(C1)C1CCN(CC1)c1cc(OC)c(cc1C)Nc1ncc(c(n1)Nc1ccc2c(c1P(=O)(C)C)OCCO2)Br
InChI	1/C32H42BrN6O5P/c1-6-42-22-18-39(19-22)21-9-11-38(12-10-21)26-16-28(41-3)25(15-20(26)2)36-32-34-17-23(33)31(37-32)35-24-7-8-27-29(44-14-13-43-27)30(24)45(4,5)40/h7-8,15-17,21-22H,6,9-14,18-19H2,1-5H3,(H2,34,35,36,37)/f/h35-36H
InChI_3D	1S/C32H42BrN6O5P/c1-6-42-22-18-39(19-22)21-9-11-38(12-10-21)26-16-28(41-3)25(15-20(26)2)36-32-34-17-23(33)31(37-32)35-24-7-8-27-29(44-14-13-43-27)30(24)45(4,5)40/h7-8,15-17,21-22H,6,9-14,18-19H2,1-5H3,(H2,34,35,36,37)
AuxInfo	1/1/N:28,27,29,30,31,32,1,2,17,18,19,20,23,24,3,4,5,21,22,6,25,26,14,8,9,7,10,12,11,13,15,16,45,33,37,38,34,35,36,39,42,43,40,41,44/E:(4,5)(9,10)(11,12)(18,19)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s2;d10;s4d9;d8s11;d5;s14;;;;s17;s18;;;;s23;s17s18;s21s22;s6;;;;;s28;s5d16;d15s16;s7s19s20;s21s22s25;s8s15;s9s16;;s10s23;s11s24;s12s29;s26s32;s13s30s31d39;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;s37;s38;/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;2.0409,9.28,0;.9581,8.3704,0;4.3395,-4.5055,0;3.4685,-5.0082,0;2.5975,7.5181,0;1.0447,9.3666,0;.8714,4.5051,0;-1.944,9.6264,0;5.2106,3.0002,0;.7163,-4.7374,0;-.6491,-4.369,0;-.9478,9.5398,0;.8674,1.5126,0;1.7348,0,0;2.6005,5.5077,0;1.9543,8.2838,0;.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;.0485,9.4532,0;.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;2.0842,9.7781,0;2.539,9.2367,0;.9148,7.8723,0;.46,8.4137,0;4.832,-4.4194,0;4.5101,-4.9755,0;3.7894,-5.3916,0;3.1463,-5.3906,0;2.9179,7.902,0;1.088,9.8647,0;.6214,4.0721,0;1.1214,4.9381,0;.4384,4.7551,0;-1.9007,10.1246,0;-1.9873,9.1283,0;-2.4421,9.6697,0;4.9606,3.4332,0;5.4606,2.5672,0;5.6436,3.2502,0;.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;-.9911,9.0417,0;-.9045,10.0379,0;.4344,-1.7476,0;3.0346,1.2513,0;
Duplicates	CHEMBL5195904_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195904_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195904_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195904_p0.sdf