CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188940_p0 (2530952)

Formula C₃₃H₄₅BrN₇O₄P

MW 714.64

InChIKey USQUWNWHXKEUFO-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 10

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 5.68

PSA 114.13

MR 196

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.18735

PM7_Total_Energy_ev -7541.60234

PM7_Electronic_Energy_ev -83121.58367

PM7_Dipole_Debye 8.63344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.804

PM7_LUMO_Energy_ev -0.409

PM7_COSMO_Area_square_ang 635.91

PM7_COSMO_Volue_cubic_ang 792.88

PM7_Electron_Affinity_ev 0.409

PM7_Ionization_Energy_ev 7.804

PM7_Energy_Gap_ev 7.395

PM7_Global_Hardness_ev 3.6975

PM7_Global_Softness_ev 0.2704530087897228

PM7_Chemical_Potential_ev -4.1065

PM7_Electronigativity_ev 4.1065

PM7_Back_Donation_Energy_ev -0.924375

PM7_Electrophilicity_ev 2.2803708248816768

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

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

Canonical_SMILES COc1cc(N2CCC(CC2)N2C[C@@H](C2)N(C)C)c(cc1Nc1ncc(c(n1)Nc1ccc2c(c1P(=O)(C)C)OCCO2)Br)CC

InChI 1/C33H45BrN7O4P/c1-7-21-16-26(29(43-4)17-27(21)40-12-10-22(11-13-40)41-19-23(20-41)39(2)3)37-33-35-18-24(34)32(38-33)36-25-8-9-28-30(45-15-14-44-28)31(25)46(5,6)42/h8-9,16-18,22-23H,7,10-15,19-20H2,1-6H3,(H2,35,36,37,38)/f/h36-37H

InChI_3D 1S/C33H45BrN7O4P/c1-7-21-16-26(29(43-4)17-27(21)40-12-10-22(11-13-40)41-19-23(20-41)39(2)3)37-33-35-18-24(34)32(38-33)36-25-8-9-28-30(45-15-14-44-28)31(25)46(5,6)42/h8-9,16-18,22-23H,7,10-15,19-20H2,1-6H3,(H2,35,36,37,38)

AuxInfo 1/1/N:27,28,29,30,31,32,33,1,2,17,18,19,20,23,24,3,4,5,21,22,6,25,26,14,8,9,7,10,12,11,13,15,16,46,34,38,39,35,40,36,37,41,44,42,43,45/E:(2,3)(5,6)(10,11)(12,13)(19,20)/F:m/E:m/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s2;d10;s4d9;d8s11;d5;s14;;;;s17;s18;;;;s23;s17s18;s21s22;;;;;;;s6s27;s5d16;d15s16;s7s19s20;s21s22s25;s8s15;s9s16;s26s28s29;;s10s23;s11s24;s12s30;s13s31s32d41;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;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;2.5975,7.5181,0;.5623,9.9409,0;-.6442,5.38,0;-1.7543,9.273,0;-1.6042,10.9985,0;5.2106,3.0002,0;.7163,-4.7374,0;-.6491,-4.369,0;.2218,4.8801,0;.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;-1.1811,10.0924,0;-.2807,-3.0036,0;4.3417,-3.4978,0;2.5997,-4.5032,0;4.3446,2.5001,0;.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;2.9179,7.902,0;.6056,10.439,0;-.3942,5.813,0;-.8942,4.947,0;-1.0772,5.63,0;-1.3445,8.9864,0;-2.164,9.5595,0;-2.0408,8.8632,0;-2.0573,10.787,0;-1.1512,11.2101,0;-1.8158,11.4516,0;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;.4718,5.3131,0;-.0281,4.447,0;.4344,-1.7476,0;3.0346,1.2513,0;

Duplicates CHEMBL5188940_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188940_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188940_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188940_p0.sdf

Formula	C₃₃H₄₅BrN₇O₄P
MW	714.64
InChIKey	USQUWNWHXKEUFO-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	10
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	5.68
PSA	114.13
MR	196
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.18735
PM7_Total_Energy_ev	-7541.60234
PM7_Electronic_Energy_ev	-83121.58367
PM7_Dipole_Debye	8.63344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.804
PM7_LUMO_Energy_ev	-0.409
PM7_COSMO_Area_square_ang	635.91
PM7_COSMO_Volue_cubic_ang	792.88
PM7_Electron_Affinity_ev	0.409
PM7_Ionization_Energy_ev	7.804
PM7_Energy_Gap_ev	7.395
PM7_Global_Hardness_ev	3.6975
PM7_Global_Softness_ev	0.2704530087897228
PM7_Chemical_Potential_ev	-4.1065
PM7_Electronigativity_ev	4.1065
PM7_Back_Donation_Energy_ev	-0.924375
PM7_Electrophilicity_ev	2.2803708248816768
OPENEYE_Name	5-bromo-~{N}2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-1-piperidyl]-5-ethyl-2-methoxy-phenyl]-~{N}4-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
SMILES	c1cc2c(c(c1Nc3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)N6CC(C6)N(C)C)CC)Br)P(=O)(C)C)OCCO2
Canonical_SMILES	COc1cc(N2CCC(CC2)N2C[C@@H](C2)N(C)C)c(cc1Nc1ncc(c(n1)Nc1ccc2c(c1P(=O)(C)C)OCCO2)Br)CC
InChI	1/C33H45BrN7O4P/c1-7-21-16-26(29(43-4)17-27(21)40-12-10-22(11-13-40)41-19-23(20-41)39(2)3)37-33-35-18-24(34)32(38-33)36-25-8-9-28-30(45-15-14-44-28)31(25)46(5,6)42/h8-9,16-18,22-23H,7,10-15,19-20H2,1-6H3,(H2,35,36,37,38)/f/h36-37H
InChI_3D	1S/C33H45BrN7O4P/c1-7-21-16-26(29(43-4)17-27(21)40-12-10-22(11-13-40)41-19-23(20-41)39(2)3)37-33-35-18-24(34)32(38-33)36-25-8-9-28-30(45-15-14-44-28)31(25)46(5,6)42/h8-9,16-18,22-23H,7,10-15,19-20H2,1-6H3,(H2,35,36,37,38)
AuxInfo	1/1/N:27,28,29,30,31,32,33,1,2,17,18,19,20,23,24,3,4,5,21,22,6,25,26,14,8,9,7,10,12,11,13,15,16,46,34,38,39,35,40,36,37,41,44,42,43,45/E:(2,3)(5,6)(10,11)(12,13)(19,20)/F:m/E:m/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s2;d10;s4d9;d8s11;d5;s14;;;;s17;s18;;;;s23;s17s18;s21s22;;;;;;;s6s27;s5d16;d15s16;s7s19s20;s21s22s25;s8s15;s9s16;s26s28s29;;s10s23;s11s24;s12s30;s13s31s32d41;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;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;2.5975,7.5181,0;.5623,9.9409,0;-.6442,5.38,0;-1.7543,9.273,0;-1.6042,10.9985,0;5.2106,3.0002,0;.7163,-4.7374,0;-.6491,-4.369,0;.2218,4.8801,0;.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;-1.1811,10.0924,0;-.2807,-3.0036,0;4.3417,-3.4978,0;2.5997,-4.5032,0;4.3446,2.5001,0;.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;2.9179,7.902,0;.6056,10.439,0;-.3942,5.813,0;-.8942,4.947,0;-1.0772,5.63,0;-1.3445,8.9864,0;-2.164,9.5595,0;-2.0408,8.8632,0;-2.0573,10.787,0;-1.1512,11.2101,0;-1.8158,11.4516,0;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;.4718,5.3131,0;-.0281,4.447,0;.4344,-1.7476,0;3.0346,1.2513,0;
Duplicates	CHEMBL5188940_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188940_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188940_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188940_p0.sdf