CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193149_p7 (2535617)

Formula C₃₃H₄₆BrN₇O₄P

MW 715.65

InChIKey YTHAAZWDGBTJIN-OMZHFSLBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 92

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.77

logP 4.399

PSA 115.33

MR 197.258

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.81408

PM7_Total_Energy_ev -7549.55468

PM7_Electronic_Energy_ev -82623.47962

PM7_Dipole_Debye 53.71144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.262

PM7_LUMO_Energy_ev -4.005

PM7_COSMO_Area_square_ang 642.86

PM7_COSMO_Volue_cubic_ang 793.22

PM7_Electron_Affinity_ev 4.005

PM7_Ionization_Energy_ev 9.262

PM7_Energy_Gap_ev 5.257

PM7_Global_Hardness_ev 2.6285

PM7_Global_Softness_ev 0.38044512079132586

PM7_Chemical_Potential_ev -6.6335

PM7_Electronigativity_ev 6.6335

PM7_Back_Donation_Energy_ev -0.657125

PM7_Electrophilicity_ev 8.370424624310443

OPENEYE_Name [(1~{R},3~{S})-1-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methyl-phenyl]-4-piperidyl]pyrrolidin-3-yl]-dimethyl-ammonium

SMILES c1cc2c(c(c1Nc3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)N6CCC(C6)[NH+](C)C)C)Br)P(=O)(C)C)OCCO2

Canonical_SMILES COc1cc(N2CCC(CC2)N2CC[C@@H](C2)[NH+](C)C)c(cc1Nc1ncc(c(n1)Nc1ccc2c(c1P(=O)(C)C)OCCO2)Br)C

InChI 1/C33H45BrN7O4P/c1-21-17-26(29(43-4)18-27(21)40-12-9-22(10-13-40)41-14-11-23(20-41)39(2)3)37-33-35-19-24(34)32(38-33)36-25-7-8-28-30(45-16-15-44-28)31(25)46(5,6)42/h7-8,17-19,22-23H,9-16,20H2,1-6H3,(H2,35,36,37,38)/p+1/fC33H46BrN7O4P/h36-37,39H/q+1

InChI_3D 1S/C33H45BrN7O4P/c1-21-17-26(29(43-4)18-27(21)40-12-9-22(10-13-40)41-14-11-23(20-41)39(2)3)37-33-35-19-24(34)32(38-33)36-25-7-8-28-30(45-16-15-44-28)31(25)46(5,6)42/h7-8,17-19,22-23H,9-16,20H2,1-6H3,(H2,35,36,37,38)/p+1/t23-/m0/s1

AuxInfo 1/1/N:28,29,30,31,32,33,1,2,17,18,19,20,21,22,24,25,3,4,5,23,6,26,27,14,8,9,7,10,12,11,13,15,16,46,34,38,39,35,40,36,37,41,44,42,43,45/E:(2,3)(5,6)(9,10)(12,13)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s2;d10;s4d9;d8s11;d5;s14;;;;;s17;s18;s19;;;s24;s17s18;s19s23;s6;;;;;;s5d16;d15s16;s7s20s21;s22s23s26;s8s15;s9s16;s27s29s30;;s10s24;s11s25;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;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s38;s39;s40;/rC:2.6051,-1.496,0;3.4781,-1.995,0;3.4786,3.0001,0;1.7464,4.0102,0;0,1.0051,0;3.4815,4.0001,0;2.6199,4.5077,0;1.7334,-1.9976,0;2.6052,2.5026,0;3.4709,-3.0005,0;2.5998,-3.5032,0;1.7346,3.0051,0;1.7348,-2.9981,0;;.8674,-.4976,0;1.7348,1.0051,0;3.5057,7.0142,0;1.7707,7.0269,0;.1587,9.7369,0;3.4984,6.009,0;1.7634,6.0217,0;.5295,8.8082,0;1.7773,9.841,0;4.3395,-4.5055,0;3.4685,-5.0082,0;2.6418,7.518,0;.9302,10.3754,0;5.0022,4.8663,0;1.2298,12.3686,0;2.6344,12.5338,0;.0026,3.0152,0;.7163,-4.7374,0;-.6491,-4.369,0;.8674,1.5126,0;1.7348,0,0;2.6272,5.5077,0;1.5281,8.8678,0;.8674,-1.4976,0;2.6023,1.5026,0;2.0147,11.7489,0;-.2807,-3.0036,0;4.3417,-3.4978,0;2.5997,-4.5032,0;.8657,2.5102,0;.2178,-3.8705,0;-.8653,-.5012,0;2.6044,-.996,0;3.9115,-1.7456,0;3.9105,2.7482,0;1.3156,4.264,0;-.4337,1.2538,0;3.6792,7.4831,0;3.9975,6.9243,0;1.2776,6.9441,0;1.6041,7.4983,0;-.1185,10.153,0;-.2839,9.5043,0;3.9912,6.0932,0;3.6678,5.5386,0;1.5871,5.5538,0;1.2718,6.1131,0;.048,8.6733,0;.6123,8.3151,0;2.2462,9.6674,0;1.9987,10.2893,0;4.832,-4.4194,0;4.5101,-4.9755,0;3.7894,-5.3916,0;3.1463,-5.3906,0;2.9657,7.899,0;.5726,10.7249,0;5.2496,4.4318,0;4.7547,5.3007,0;5.4366,5.1137,0;1.5397,12.761,0;.92,11.9762,0;.8374,12.6785,0;3.0268,12.2239,0;2.2419,12.8436,0;2.9442,12.9262,0;.2551,3.4468,0;-.2499,2.5837,0;-.4289,3.2678,0;.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;.4344,-1.7476,0;3.0346,1.2513,0;2.4071,11.4391,0;

Duplicates CHEMBL5193149_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193149_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193149_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193149_p7.sdf

Formula	C₃₃H₄₆BrN₇O₄P
MW	715.65
InChIKey	YTHAAZWDGBTJIN-OMZHFSLBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	92
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.77
logP	4.399
PSA	115.33
MR	197.258
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.81408
PM7_Total_Energy_ev	-7549.55468
PM7_Electronic_Energy_ev	-82623.47962
PM7_Dipole_Debye	53.71144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.262
PM7_LUMO_Energy_ev	-4.005
PM7_COSMO_Area_square_ang	642.86
PM7_COSMO_Volue_cubic_ang	793.22
PM7_Electron_Affinity_ev	4.005
PM7_Ionization_Energy_ev	9.262
PM7_Energy_Gap_ev	5.257
PM7_Global_Hardness_ev	2.6285
PM7_Global_Softness_ev	0.38044512079132586
PM7_Chemical_Potential_ev	-6.6335
PM7_Electronigativity_ev	6.6335
PM7_Back_Donation_Energy_ev	-0.657125
PM7_Electrophilicity_ev	8.370424624310443
OPENEYE_Name	[(1~{R},3~{S})-1-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methyl-phenyl]-4-piperidyl]pyrrolidin-3-yl]-dimethyl-ammonium
SMILES	c1cc2c(c(c1Nc3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)N6CCC(C6)[NH+](C)C)C)Br)P(=O)(C)C)OCCO2
Canonical_SMILES	COc1cc(N2CCC(CC2)N2CC[C@@H](C2)[NH+](C)C)c(cc1Nc1ncc(c(n1)Nc1ccc2c(c1P(=O)(C)C)OCCO2)Br)C
InChI	1/C33H45BrN7O4P/c1-21-17-26(29(43-4)18-27(21)40-12-9-22(10-13-40)41-14-11-23(20-41)39(2)3)37-33-35-19-24(34)32(38-33)36-25-7-8-28-30(45-16-15-44-28)31(25)46(5,6)42/h7-8,17-19,22-23H,9-16,20H2,1-6H3,(H2,35,36,37,38)/p+1/fC33H46BrN7O4P/h36-37,39H/q+1
InChI_3D	1S/C33H45BrN7O4P/c1-21-17-26(29(43-4)18-27(21)40-12-9-22(10-13-40)41-14-11-23(20-41)39(2)3)37-33-35-19-24(34)32(38-33)36-25-7-8-28-30(45-16-15-44-28)31(25)46(5,6)42/h7-8,17-19,22-23H,9-16,20H2,1-6H3,(H2,35,36,37,38)/p+1/t23-/m0/s1
AuxInfo	1/1/N:28,29,30,31,32,33,1,2,17,18,19,20,21,22,24,25,3,4,5,23,6,26,27,14,8,9,7,10,12,11,13,15,16,46,34,38,39,35,40,36,37,41,44,42,43,45/E:(2,3)(5,6)(9,10)(12,13)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s2;d10;s4d9;d8s11;d5;s14;;;;;s17;s18;s19;;;s24;s17s18;s19s23;s6;;;;;;s5d16;d15s16;s7s20s21;s22s23s26;s8s15;s9s16;s27s29s30;;s10s24;s11s25;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;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s38;s39;s40;/rC:2.6051,-1.496,0;3.4781,-1.995,0;3.4786,3.0001,0;1.7464,4.0102,0;0,1.0051,0;3.4815,4.0001,0;2.6199,4.5077,0;1.7334,-1.9976,0;2.6052,2.5026,0;3.4709,-3.0005,0;2.5998,-3.5032,0;1.7346,3.0051,0;1.7348,-2.9981,0;;.8674,-.4976,0;1.7348,1.0051,0;3.5057,7.0142,0;1.7707,7.0269,0;.1587,9.7369,0;3.4984,6.009,0;1.7634,6.0217,0;.5295,8.8082,0;1.7773,9.841,0;4.3395,-4.5055,0;3.4685,-5.0082,0;2.6418,7.518,0;.9302,10.3754,0;5.0022,4.8663,0;1.2298,12.3686,0;2.6344,12.5338,0;.0026,3.0152,0;.7163,-4.7374,0;-.6491,-4.369,0;.8674,1.5126,0;1.7348,0,0;2.6272,5.5077,0;1.5281,8.8678,0;.8674,-1.4976,0;2.6023,1.5026,0;2.0147,11.7489,0;-.2807,-3.0036,0;4.3417,-3.4978,0;2.5997,-4.5032,0;.8657,2.5102,0;.2178,-3.8705,0;-.8653,-.5012,0;2.6044,-.996,0;3.9115,-1.7456,0;3.9105,2.7482,0;1.3156,4.264,0;-.4337,1.2538,0;3.6792,7.4831,0;3.9975,6.9243,0;1.2776,6.9441,0;1.6041,7.4983,0;-.1185,10.153,0;-.2839,9.5043,0;3.9912,6.0932,0;3.6678,5.5386,0;1.5871,5.5538,0;1.2718,6.1131,0;.048,8.6733,0;.6123,8.3151,0;2.2462,9.6674,0;1.9987,10.2893,0;4.832,-4.4194,0;4.5101,-4.9755,0;3.7894,-5.3916,0;3.1463,-5.3906,0;2.9657,7.899,0;.5726,10.7249,0;5.2496,4.4318,0;4.7547,5.3007,0;5.4366,5.1137,0;1.5397,12.761,0;.92,11.9762,0;.8374,12.6785,0;3.0268,12.2239,0;2.2419,12.8436,0;2.9442,12.9262,0;.2551,3.4468,0;-.2499,2.5837,0;-.4289,3.2678,0;.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;.4344,-1.7476,0;3.0346,1.2513,0;2.4071,11.4391,0;
Duplicates	CHEMBL5193149_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193149_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193149_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193149_p7.sdf