CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188373_p0 (2530350)

Formula C₃₂H₄₂BrN₆O₅P

MW 701.6

InChIKey LVLFSSZNAIKYCD-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 4.24

logP 5.7584

PSA 120.12

MR 189.382

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.50408

PM7_Total_Energy_ev -7487.25544

PM7_Electronic_Energy_ev -79128.80714

PM7_Dipole_Debye 7.20298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.79

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 627.91

PM7_COSMO_Volue_cubic_ang 759.87

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 7.79

PM7_Energy_Gap_ev 7.372

PM7_Global_Hardness_ev 3.686

PM7_Global_Softness_ev 0.27129679869777534

PM7_Chemical_Potential_ev -4.104

PM7_Electronigativity_ev 4.104

PM7_Back_Donation_Energy_ev -0.9215

PM7_Electrophilicity_ev 2.284701030927835

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-yl]-1-piperidyl]-5-methyl-phenyl]pyrimidine-2,4-diamine

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

Canonical_SMILES COC[C@@H]1CN(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)/f/h35-36H

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)

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:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.5573,10.6043,0;.4746,9.6947,0;4.3395,-4.5055,0;3.4685,-5.0082,0;.5612,10.6909,0;2.5963,8.2681,0;.8714,4.5051,0;5.2106,3.0002,0;-3.1747,11.0157,0;.7163,-4.7374,0;-.6491,-4.369,0;-1.1823,10.8424,0;.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;-2.1785,10.9291,0;.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;1.6006,11.1024,0;2.0554,10.561,0;.4313,9.1966,0;-.0236,9.738,0;4.832,-4.4194,0;4.5101,-4.9755,0;3.7894,-5.3916,0;3.1463,-5.3906,0;.6045,11.189,0;2.9168,8.652,0;.6214,4.0721,0;1.1214,4.9381,0;.4384,4.7551,0;4.9606,3.4332,0;5.4606,2.5672,0;5.6436,3.2502,0;-3.1314,11.5138,0;-3.218,10.5175,0;-3.6729,11.059,0;.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;-1.2256,10.3443,0;-1.139,11.3406,0;.4344,-1.7476,0;3.0346,1.2513,0;

Duplicates CHEMBL5188373_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188373_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188373_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188373_p0.sdf

Formula	C₃₂H₄₂BrN₆O₅P
MW	701.6
InChIKey	LVLFSSZNAIKYCD-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	4.24
logP	5.7584
PSA	120.12
MR	189.382
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.50408
PM7_Total_Energy_ev	-7487.25544
PM7_Electronic_Energy_ev	-79128.80714
PM7_Dipole_Debye	7.20298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.79
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	627.91
PM7_COSMO_Volue_cubic_ang	759.87
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	7.79
PM7_Energy_Gap_ev	7.372
PM7_Global_Hardness_ev	3.686
PM7_Global_Softness_ev	0.27129679869777534
PM7_Chemical_Potential_ev	-4.104
PM7_Electronigativity_ev	4.104
PM7_Back_Donation_Energy_ev	-0.9215
PM7_Electrophilicity_ev	2.284701030927835
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-yl]-1-piperidyl]-5-methyl-phenyl]pyrimidine-2,4-diamine
SMILES	c1cc2c(c(c1Nc3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)N6CC(C6)COC)C)Br)P(=O)(C)C)OCCO2
Canonical_SMILES	COC[C@@H]1CN(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)/f/h35-36H
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)
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:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.5573,10.6043,0;.4746,9.6947,0;4.3395,-4.5055,0;3.4685,-5.0082,0;.5612,10.6909,0;2.5963,8.2681,0;.8714,4.5051,0;5.2106,3.0002,0;-3.1747,11.0157,0;.7163,-4.7374,0;-.6491,-4.369,0;-1.1823,10.8424,0;.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;-2.1785,10.9291,0;.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;1.6006,11.1024,0;2.0554,10.561,0;.4313,9.1966,0;-.0236,9.738,0;4.832,-4.4194,0;4.5101,-4.9755,0;3.7894,-5.3916,0;3.1463,-5.3906,0;.6045,11.189,0;2.9168,8.652,0;.6214,4.0721,0;1.1214,4.9381,0;.4384,4.7551,0;4.9606,3.4332,0;5.4606,2.5672,0;5.6436,3.2502,0;-3.1314,11.5138,0;-3.218,10.5175,0;-3.6729,11.059,0;.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;-1.2256,10.3443,0;-1.139,11.3406,0;.4344,-1.7476,0;3.0346,1.2513,0;
Duplicates	CHEMBL5188373_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188373_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188373_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188373_p0.sdf