CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188373_p7 (2530351)

Formula C₃₂H₄₃BrN₆O₅P

MW 702.61

InChIKey LVLFSSZNAIKYCD-ZCXZYBSKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 93

Rotat_Bonds 10

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 4.24

logP 5.9726

PSA 121.32

MR 190.345

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.56505

PM7_Total_Energy_ev -7494.58378

PM7_Electronic_Energy_ev -79778.92505

PM7_Dipole_Debye 39.12811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.545

PM7_LUMO_Energy_ev -3.563

PM7_COSMO_Area_square_ang 628.29

PM7_COSMO_Volue_cubic_ang 767.66

PM7_Electron_Affinity_ev 3.563

PM7_Ionization_Energy_ev 9.545

PM7_Energy_Gap_ev 5.982

PM7_Global_Hardness_ev 2.991

PM7_Global_Softness_ev 0.3343363423604146

PM7_Chemical_Potential_ev -6.554

PM7_Electronigativity_ev 6.554

PM7_Back_Donation_Energy_ev -0.74775

PM7_Electrophilicity_ev 7.180694750919425

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

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

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

InChI 1/C32H42BrN6O5P/c1-20-14-25(28(42-3)15-26(20)38-10-8-22(9-11-38)39-17-21(18-39)19-41-2)36-32-34-16-23(33)31(37-32)35-24-6-7-27-29(44-13-12-43-27)30(24)45(4,5)40/h6-7,14-16,21-22H,8-13,17-19H2,1-5H3,(H2,34,35,36,37)/p+1/fC32H43BrN6O5P/h35-36,39H/q+1

InChI_3D 1S/C32H42BrN6O5P/c1-20-14-25(28(42-3)15-26(20)38-10-8-22(9-11-38)39-17-21(18-39)19-41-2)36-32-34-16-23(33)31(37-32)35-24-6-7-27-29(44-13-12-43-27)30(24)45(4,5)40/h6-7,14-16,21-22H,8-13,17-19H2,1-5H3,(H2,34,35,36,37)/p+1

AuxInfo 1/1/N:27,29,28,30,31,1,2,17,18,19,20,23,24,3,4,5,21,22,32,6,25,26,14,8,9,7,10,12,11,13,15,16,45,33,37,38,34,35,36,39,43,42,40,41,44/E:(4,5)(8,9)(10,11)(17,18)/F:m/E:m/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s2;d10;s4d9;d8s11;d5;s14;;;;s17;s18;;;;s23;s21s22;s17s18;s6;;;;;s25;s5d16;d15s16;s7s19s20;s21s22s26;s8s15;s9s16;;s10s23;s11s24;s12s28;s29s32;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;s36;/rC:-.8703,-1.496,0;-1.7433,-1.995,0;3.461,-.0051,0;5.2018,.99,0;0,1.0051,0;4.3256,-.5076,0;5.1959,-.0152,0;.0014,-1.9976,0;3.4668,1.0001,0;-1.7361,-3.0005,0;-.865,-3.5032,0;4.3373,1.5027,0;0,-2.9981,0;;.8674,-.4976,0;1.7348,1.0051,0;8.4489,-.9191,0;7.5705,-2.4153,0;7.5821,-.4102,0;6.7037,-1.9064,0;9.9686,-3.2313,0;9.3629,-4.5091,0;-2.6047,-4.5055,0;-1.7337,-5.0082,0;10.3047,-4.173,0;8.4387,-1.9191,0;4.3197,-1.5076,0;3.48,3.0078,0;11.5649,-7.7049,0;.3684,-4.3635,0;1.7337,-3.9951,0;10.8928,-5.8213,0;.8674,1.5126,0;1.7348,0,0;6.7051,-.9012,0;9.0269,-3.5673,0;.8674,-1.4976,0;2.6023,1.5026,0;1.3653,-2.6297,0;-2.6069,-3.4978,0;-.8649,-4.5032,0;4.3431,2.5027,0;11.2289,-6.7631,0;.8668,-3.4966,0;-.8653,-.5012,0;-.8696,-.996,0;-2.1767,-1.7456,0;3.0269,-.2532,0;5.637,1.2361,0;-.4337,1.2538,0;8.9405,-1.0105,0;8.6238,-.4507,0;7.2467,-2.7963,0;7.8898,-2.8001,0;7.907,-.0302,0;7.265,-.0236,0;6.2116,-1.8179,0;6.5302,-2.3753,0;10.4395,-3.0633,0;9.8006,-2.7604,0;8.892,-4.6771,0;9.531,-4.98,0;-3.0972,-4.4194,0;-2.7753,-4.9755,0;-2.0546,-5.3916,0;-1.4115,-5.3906,0;10.7756,-4.005,0;8.9319,-1.8364,0;3.8197,-1.5047,0;4.8197,-1.5105,0;4.3168,-2.0076,0;3.2275,2.5762,0;3.7326,3.4393,0;3.0485,3.2603,0;11.094,-7.873,0;12.0359,-7.5369,0;11.733,-8.1759,0;-.0651,-4.1143,0;.8018,-4.6128,0;.1191,-4.797,0;1.4845,-4.4286,0;1.983,-3.5617,0;2.1672,-4.2443,0;10.4219,-5.9893,0;11.3637,-5.6532,0;1.3004,-1.7476,0;2.6037,2.0026,0;8.556,-3.7354,0;

Duplicates CHEMBL5188373_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188373_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188373_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188373_p7.sdf

Formula	C₃₂H₄₃BrN₆O₅P
MW	702.61
InChIKey	LVLFSSZNAIKYCD-ZCXZYBSKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	93
Rotat_Bonds	10
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	4.24
logP	5.9726
PSA	121.32
MR	190.345
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.56505
PM7_Total_Energy_ev	-7494.58378
PM7_Electronic_Energy_ev	-79778.92505
PM7_Dipole_Debye	39.12811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.545
PM7_LUMO_Energy_ev	-3.563
PM7_COSMO_Area_square_ang	628.29
PM7_COSMO_Volue_cubic_ang	767.66
PM7_Electron_Affinity_ev	3.563
PM7_Ionization_Energy_ev	9.545
PM7_Energy_Gap_ev	5.982
PM7_Global_Hardness_ev	2.991
PM7_Global_Softness_ev	0.3343363423604146
PM7_Chemical_Potential_ev	-6.554
PM7_Electronigativity_ev	6.554
PM7_Back_Donation_Energy_ev	-0.74775
PM7_Electrophilicity_ev	7.180694750919425
OPENEYE_Name	5-bromo-~{N}4-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-~{N}2-[2-methoxy-4-[4-[3-(methoxymethyl)azetidin-1-ium-1-yl]-1-piperidyl]-5-methyl-phenyl]pyrimidine-2,4-diamine
SMILES	c1cc2c(c(c1Nc3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)[NH+]6CC(C6)COC)C)Br)P(=O)(C)C)OCCO2
Canonical_SMILES	COC[C@@H]1C[N@@H+](C1)C1CCN(CC1)c1cc(OC)c(cc1C)Nc1ncc(c(n1)Nc1ccc2c(c1P(=O)(C)C)OCCO2)Br
InChI	1/C32H42BrN6O5P/c1-20-14-25(28(42-3)15-26(20)38-10-8-22(9-11-38)39-17-21(18-39)19-41-2)36-32-34-16-23(33)31(37-32)35-24-6-7-27-29(44-13-12-43-27)30(24)45(4,5)40/h6-7,14-16,21-22H,8-13,17-19H2,1-5H3,(H2,34,35,36,37)/p+1/fC32H43BrN6O5P/h35-36,39H/q+1
InChI_3D	1S/C32H42BrN6O5P/c1-20-14-25(28(42-3)15-26(20)38-10-8-22(9-11-38)39-17-21(18-39)19-41-2)36-32-34-16-23(33)31(37-32)35-24-6-7-27-29(44-13-12-43-27)30(24)45(4,5)40/h6-7,14-16,21-22H,8-13,17-19H2,1-5H3,(H2,34,35,36,37)/p+1
AuxInfo	1/1/N:27,29,28,30,31,1,2,17,18,19,20,23,24,3,4,5,21,22,32,6,25,26,14,8,9,7,10,12,11,13,15,16,45,33,37,38,34,35,36,39,43,42,40,41,44/E:(4,5)(8,9)(10,11)(17,18)/F:m/E:m/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s2;d10;s4d9;d8s11;d5;s14;;;;s17;s18;;;;s23;s21s22;s17s18;s6;;;;;s25;s5d16;d15s16;s7s19s20;s21s22s26;s8s15;s9s16;;s10s23;s11s24;s12s28;s29s32;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;s36;/rC:-.8703,-1.496,0;-1.7433,-1.995,0;3.461,-.0051,0;5.2018,.99,0;0,1.0051,0;4.3256,-.5076,0;5.1959,-.0152,0;.0014,-1.9976,0;3.4668,1.0001,0;-1.7361,-3.0005,0;-.865,-3.5032,0;4.3373,1.5027,0;0,-2.9981,0;;.8674,-.4976,0;1.7348,1.0051,0;8.4489,-.9191,0;7.5705,-2.4153,0;7.5821,-.4102,0;6.7037,-1.9064,0;9.9686,-3.2313,0;9.3629,-4.5091,0;-2.6047,-4.5055,0;-1.7337,-5.0082,0;10.3047,-4.173,0;8.4387,-1.9191,0;4.3197,-1.5076,0;3.48,3.0078,0;11.5649,-7.7049,0;.3684,-4.3635,0;1.7337,-3.9951,0;10.8928,-5.8213,0;.8674,1.5126,0;1.7348,0,0;6.7051,-.9012,0;9.0269,-3.5673,0;.8674,-1.4976,0;2.6023,1.5026,0;1.3653,-2.6297,0;-2.6069,-3.4978,0;-.8649,-4.5032,0;4.3431,2.5027,0;11.2289,-6.7631,0;.8668,-3.4966,0;-.8653,-.5012,0;-.8696,-.996,0;-2.1767,-1.7456,0;3.0269,-.2532,0;5.637,1.2361,0;-.4337,1.2538,0;8.9405,-1.0105,0;8.6238,-.4507,0;7.2467,-2.7963,0;7.8898,-2.8001,0;7.907,-.0302,0;7.265,-.0236,0;6.2116,-1.8179,0;6.5302,-2.3753,0;10.4395,-3.0633,0;9.8006,-2.7604,0;8.892,-4.6771,0;9.531,-4.98,0;-3.0972,-4.4194,0;-2.7753,-4.9755,0;-2.0546,-5.3916,0;-1.4115,-5.3906,0;10.7756,-4.005,0;8.9319,-1.8364,0;3.8197,-1.5047,0;4.8197,-1.5105,0;4.3168,-2.0076,0;3.2275,2.5762,0;3.7326,3.4393,0;3.0485,3.2603,0;11.094,-7.873,0;12.0359,-7.5369,0;11.733,-8.1759,0;-.0651,-4.1143,0;.8018,-4.6128,0;.1191,-4.797,0;1.4845,-4.4286,0;1.983,-3.5617,0;2.1672,-4.2443,0;10.4219,-5.9893,0;11.3637,-5.6532,0;1.3004,-1.7476,0;2.6037,2.0026,0;8.556,-3.7354,0;
Duplicates	CHEMBL5188373_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188373_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188373_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188373_p7.sdf