CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197545_p7 (2540423)

Formula C₃₃H₄₅BrN₆O₅P

MW 716.63

InChIKey UONDVVKSMJBXOP-QNJIZLCONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 91

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 96

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

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 4.59

logP 6.2266

PSA 121.32

MR 195.152

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.24418

PM7_Total_Energy_ev -7644.48795

PM7_Electronic_Energy_ev -83548.51937

PM7_Dipole_Debye 38.91933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.539

PM7_LUMO_Energy_ev -3.545

PM7_COSMO_Area_square_ang 635.84

PM7_COSMO_Volue_cubic_ang 795.2

PM7_Electron_Affinity_ev 3.545

PM7_Ionization_Energy_ev 9.539

PM7_Energy_Gap_ev 5.994

PM7_Global_Hardness_ev 2.997

PM7_Global_Softness_ev 0.333667000333667

PM7_Chemical_Potential_ev -6.542

PM7_Electronigativity_ev 6.542

PM7_Back_Donation_Energy_ev -0.74925

PM7_Electrophilicity_ev 7.140100767434101

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-ium-1-yl]-1-piperidyl]phenyl]pyrimidine-2,4-diamine

SMILES c1cc2c(c(c1Nc3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)[NH+]6CC(C6)COC)CC)Br)P(=O)(C)C)OCCO2

Canonical_SMILES COC[C@@H]1C[N@@H+](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)/p+1/fC33H45BrN6O5P/h36-37,40H/q+1

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)/p+1

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:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/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;3.4646,7.772,0;1.7296,7.7693,0;3.4661,6.7668,0;1.7311,6.7641,0;2.2363,10.2513,0;.8276,10.3737,0;4.3395,-4.5055,0;3.4685,-5.0082,0;1.5932,11.0169,0;2.5963,8.2681,0;.0053,5.0051,0;5.2106,3.0002,0;-.8188,13.8882,0;.7163,-4.7374,0;-.6491,-4.369,0;.8714,4.5051,0;.4676,12.3568,0;.8674,1.5126,0;1.7348,0,0;2.5994,6.2577,0;1.4707,9.6081,0;.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;-.1756,13.1225,0;.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;3.634,8.2424,0;3.9572,7.6863,0;1.2372,7.6822,0;1.5588,8.2392,0;3.9582,6.8553,0;3.6397,6.2978,0;1.5589,6.2947,0;1.2387,6.8512,0;2.6192,10.5729,0;2.5579,9.8684,0;.4447,10.0521,0;.506,10.7566,0;4.832,-4.4194,0;4.5101,-4.9755,0;3.7894,-5.3916,0;3.1463,-5.3906,0;1.976,11.3385,0;2.9168,8.652,0;.2553,5.4381,0;-.2446,4.572,0;-.4277,5.255,0;4.9606,3.4332,0;5.4606,2.5672,0;5.6436,3.2502,0;-1.2017,13.5666,0;-.436,14.2098,0;-1.1404,14.2711,0;.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;1.1214,4.9381,0;.6214,4.0721,0;.0847,12.0352,0;.8504,12.6785,0;.4344,-1.7476,0;3.0346,1.2513,0;1.0879,9.2865,0;

Duplicates CHEMBL5197545_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197545_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197545_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197545_p7.sdf

Formula	C₃₃H₄₅BrN₆O₅P
MW	716.63
InChIKey	UONDVVKSMJBXOP-QNJIZLCONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	91
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	96
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
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	4.59
logP	6.2266
PSA	121.32
MR	195.152
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.24418
PM7_Total_Energy_ev	-7644.48795
PM7_Electronic_Energy_ev	-83548.51937
PM7_Dipole_Debye	38.91933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.539
PM7_LUMO_Energy_ev	-3.545
PM7_COSMO_Area_square_ang	635.84
PM7_COSMO_Volue_cubic_ang	795.2
PM7_Electron_Affinity_ev	3.545
PM7_Ionization_Energy_ev	9.539
PM7_Energy_Gap_ev	5.994
PM7_Global_Hardness_ev	2.997
PM7_Global_Softness_ev	0.333667000333667
PM7_Chemical_Potential_ev	-6.542
PM7_Electronigativity_ev	6.542
PM7_Back_Donation_Energy_ev	-0.74925
PM7_Electrophilicity_ev	7.140100767434101
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-ium-1-yl]-1-piperidyl]phenyl]pyrimidine-2,4-diamine
SMILES	c1cc2c(c(c1Nc3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)[NH+]6CC(C6)COC)CC)Br)P(=O)(C)C)OCCO2
Canonical_SMILES	COC[C@@H]1C[N@@H+](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)/p+1/fC33H45BrN6O5P/h36-37,40H/q+1
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)/p+1
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:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/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;3.4646,7.772,0;1.7296,7.7693,0;3.4661,6.7668,0;1.7311,6.7641,0;2.2363,10.2513,0;.8276,10.3737,0;4.3395,-4.5055,0;3.4685,-5.0082,0;1.5932,11.0169,0;2.5963,8.2681,0;.0053,5.0051,0;5.2106,3.0002,0;-.8188,13.8882,0;.7163,-4.7374,0;-.6491,-4.369,0;.8714,4.5051,0;.4676,12.3568,0;.8674,1.5126,0;1.7348,0,0;2.5994,6.2577,0;1.4707,9.6081,0;.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;-.1756,13.1225,0;.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;3.634,8.2424,0;3.9572,7.6863,0;1.2372,7.6822,0;1.5588,8.2392,0;3.9582,6.8553,0;3.6397,6.2978,0;1.5589,6.2947,0;1.2387,6.8512,0;2.6192,10.5729,0;2.5579,9.8684,0;.4447,10.0521,0;.506,10.7566,0;4.832,-4.4194,0;4.5101,-4.9755,0;3.7894,-5.3916,0;3.1463,-5.3906,0;1.976,11.3385,0;2.9168,8.652,0;.2553,5.4381,0;-.2446,4.572,0;-.4277,5.255,0;4.9606,3.4332,0;5.4606,2.5672,0;5.6436,3.2502,0;-1.2017,13.5666,0;-.436,14.2098,0;-1.1404,14.2711,0;.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;1.1214,4.9381,0;.6214,4.0721,0;.0847,12.0352,0;.8504,12.6785,0;.4344,-1.7476,0;3.0346,1.2513,0;1.0879,9.2865,0;
Duplicates	CHEMBL5197545_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197545_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197545_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197545_p7.sdf