CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194734_s0 (2537368)

Formula C₂₈H₃₂N₅O₄P

MW 533.57

InChIKey DZFFZUNCNZOAAY-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.73

logP 7.122

PSA 117.3

MR 150.119

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.23542

PM7_Total_Energy_ev -6159.13259

PM7_Electronic_Energy_ev -62821.62968

PM7_Dipole_Debye 4.12485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.958

PM7_LUMO_Energy_ev -1.171

PM7_COSMO_Area_square_ang 490.73

PM7_COSMO_Volue_cubic_ang 651.56

PM7_Electron_Affinity_ev 1.171

PM7_Ionization_Energy_ev 7.958

PM7_Energy_Gap_ev 6.787

PM7_Global_Hardness_ev 3.3935

PM7_Global_Softness_ev 0.2946810078090467

PM7_Chemical_Potential_ev -4.5645

PM7_Electronigativity_ev 4.5645

PM7_Back_Donation_Energy_ev -0.848375

PM7_Electrophilicity_ev 3.0697893399145424

OPENEYE_Name ~{N}1-[(~{S})-diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-methyl-~{N}3-[4-(3-pyridyl)pyrimidin-2-yl]benzene-1,3-diamine

SMILES c1cc(cnc1)c2ccnc(n2)Nc3cc(ccc3C)NC(c4ccc(cc4)OC)P(=O)(OCC)OCC

Canonical_SMILES CCOP(=O)([C@@H](c1ccc(cc1)OC)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C)OCC

InChI 1/C28H32N5O4P/c1-5-36-38(34,37-6-2)27(21-10-13-24(35-4)14-11-21)31-23-12-9-20(3)26(18-23)33-28-30-17-15-25(32-28)22-8-7-16-29-19-22/h7-19,27,31H,5-6H2,1-4H3,(H,30,32,33)/f/h33H

InChI_3D 1S/C28H32N5O4P/c1-5-36-38(34,37-6-2)27(21-10-13-24(35-4)14-11-21)31-23-12-9-20(3)26(18-23)33-28-30-17-15-25(32-28)22-8-7-16-29-19-22/h7-19,27,31H,5-6H2,1-4H3,(H,30,32,33)/t27-/m0/s1

AuxInfo 1/1/N:23,24,22,25,26,27,1,2,3,4,5,6,7,8,9,11,12,10,13,16,15,14,17,19,20,18,28,21,29,30,33,31,32,34,35,36,37,38/E:(1,2)(5,6)(10,11)(13,14)(36,37)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;;;s1;d9;;s2d13;s4d5;s3;s6d10;s10d16;s7d8;s9s14;;s16;;;;s23;s24;s15;d11s13;s12d21;d20s21;s18s21;s17s28;;s19s25;s26;s27;s28d34s36s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s32;s33;/rC:-.8675,.4975,0;;6.9439,-.0066,0;5.0783,-4.5259,0;6.5833,-5.3891,0;6.9424,-1.0066,0;4.5782,-5.3979,0;6.0832,-6.2611,0;1.7286,-1.0037,0;5.2073,-1.0091,0;-.8675,1.5027,0;2.5983,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;6.0783,-4.526,0;6.0726,.4947,0;6.0786,-1.5104,0;5.1999,-.0039,0;5.0781,-6.2699,0;1.7328,-.0038,0;3.4679,-.0064,0;6.0741,1.4947,0;9.3089,-.903,0;10.4188,-4.9979,0;3.5806,-7.1403,0;8.8114,-1.7705,0;9.5513,-4.5004,0;6.9489,-3.0079,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;4.3332,.4948,0;6.0814,-2.5104,0;7.3189,-4.3729,0;4.5806,-7.1374,0;8.3139,-2.6379,0;8.6838,-4.0029,0;7.8164,-3.5054,0;-1.3001,.2469,0;0,-.5,0;7.3769,.2434,0;4.8276,-4.0933,0;7.0833,-5.3869,0;7.3758,-1.256,0;4.0782,-5.3979,0;6.3358,-6.6926,0;1.2949,-1.2525,0;4.7754,-1.261,0;-1.3012,1.7514,0;2.5961,-2.0075,0;1.3012,1.7514,0;6.5741,1.494,0;5.5741,1.4955,0;6.0749,1.9947,0;8.8751,-.6542,0;9.7426,-1.1517,0;9.5576,-.4693,0;10.17,-5.4316,0;10.6675,-4.5641,0;10.8525,-5.2466,0;3.5792,-6.6403,0;3.5821,-7.6403,0;3.0806,-7.1417,0;9.2451,-2.0192,0;8.3776,-1.5217,0;9.8001,-4.0666,0;9.3026,-4.9341,0;7.1977,-2.5742,0;4.3325,.9948,0;5.6492,-2.7616,0;

Duplicates CHEMBL5194734_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194734_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194734_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194734_s0.sdf

Formula	C₂₈H₃₂N₅O₄P
MW	533.57
InChIKey	DZFFZUNCNZOAAY-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.73
logP	7.122
PSA	117.3
MR	150.119
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.23542
PM7_Total_Energy_ev	-6159.13259
PM7_Electronic_Energy_ev	-62821.62968
PM7_Dipole_Debye	4.12485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.958
PM7_LUMO_Energy_ev	-1.171
PM7_COSMO_Area_square_ang	490.73
PM7_COSMO_Volue_cubic_ang	651.56
PM7_Electron_Affinity_ev	1.171
PM7_Ionization_Energy_ev	7.958
PM7_Energy_Gap_ev	6.787
PM7_Global_Hardness_ev	3.3935
PM7_Global_Softness_ev	0.2946810078090467
PM7_Chemical_Potential_ev	-4.5645
PM7_Electronigativity_ev	4.5645
PM7_Back_Donation_Energy_ev	-0.848375
PM7_Electrophilicity_ev	3.0697893399145424
OPENEYE_Name	~{N}1-[(~{S})-diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-methyl-~{N}3-[4-(3-pyridyl)pyrimidin-2-yl]benzene-1,3-diamine
SMILES	c1cc(cnc1)c2ccnc(n2)Nc3cc(ccc3C)NC(c4ccc(cc4)OC)P(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)([C@@H](c1ccc(cc1)OC)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C)OCC
InChI	1/C28H32N5O4P/c1-5-36-38(34,37-6-2)27(21-10-13-24(35-4)14-11-21)31-23-12-9-20(3)26(18-23)33-28-30-17-15-25(32-28)22-8-7-16-29-19-22/h7-19,27,31H,5-6H2,1-4H3,(H,30,32,33)/f/h33H
InChI_3D	1S/C28H32N5O4P/c1-5-36-38(34,37-6-2)27(21-10-13-24(35-4)14-11-21)31-23-12-9-20(3)26(18-23)33-28-30-17-15-25(32-28)22-8-7-16-29-19-22/h7-19,27,31H,5-6H2,1-4H3,(H,30,32,33)/t27-/m0/s1
AuxInfo	1/1/N:23,24,22,25,26,27,1,2,3,4,5,6,7,8,9,11,12,10,13,16,15,14,17,19,20,18,28,21,29,30,33,31,32,34,35,36,37,38/E:(1,2)(5,6)(10,11)(13,14)(36,37)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;;;s1;d9;;s2d13;s4d5;s3;s6d10;s10d16;s7d8;s9s14;;s16;;;;s23;s24;s15;d11s13;s12d21;d20s21;s18s21;s17s28;;s19s25;s26;s27;s28d34s36s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s32;s33;/rC:-.8675,.4975,0;;6.9439,-.0066,0;5.0783,-4.5259,0;6.5833,-5.3891,0;6.9424,-1.0066,0;4.5782,-5.3979,0;6.0832,-6.2611,0;1.7286,-1.0037,0;5.2073,-1.0091,0;-.8675,1.5027,0;2.5983,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;6.0783,-4.526,0;6.0726,.4947,0;6.0786,-1.5104,0;5.1999,-.0039,0;5.0781,-6.2699,0;1.7328,-.0038,0;3.4679,-.0064,0;6.0741,1.4947,0;9.3089,-.903,0;10.4188,-4.9979,0;3.5806,-7.1403,0;8.8114,-1.7705,0;9.5513,-4.5004,0;6.9489,-3.0079,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;4.3332,.4948,0;6.0814,-2.5104,0;7.3189,-4.3729,0;4.5806,-7.1374,0;8.3139,-2.6379,0;8.6838,-4.0029,0;7.8164,-3.5054,0;-1.3001,.2469,0;0,-.5,0;7.3769,.2434,0;4.8276,-4.0933,0;7.0833,-5.3869,0;7.3758,-1.256,0;4.0782,-5.3979,0;6.3358,-6.6926,0;1.2949,-1.2525,0;4.7754,-1.261,0;-1.3012,1.7514,0;2.5961,-2.0075,0;1.3012,1.7514,0;6.5741,1.494,0;5.5741,1.4955,0;6.0749,1.9947,0;8.8751,-.6542,0;9.7426,-1.1517,0;9.5576,-.4693,0;10.17,-5.4316,0;10.6675,-4.5641,0;10.8525,-5.2466,0;3.5792,-6.6403,0;3.5821,-7.6403,0;3.0806,-7.1417,0;9.2451,-2.0192,0;8.3776,-1.5217,0;9.8001,-4.0666,0;9.3026,-4.9341,0;7.1977,-2.5742,0;4.3325,.9948,0;5.6492,-2.7616,0;
Duplicates	CHEMBL5194734_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194734_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194734_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194734_s0.sdf