CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191529_p0 (2533864)

Formula C₂₄H₂₇F₃N₅O₂P

MW 505.48

InChIKey ZXCLJAYBOJECIX-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.12

logP 5.311

PSA 89.19

MR 135.825

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.54552

PM7_Total_Energy_ev -6406.93435

PM7_Electronic_Energy_ev -56370.21415

PM7_Dipole_Debye 8.13592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.264

PM7_LUMO_Energy_ev -0.675

PM7_COSMO_Area_square_ang 466.51

PM7_COSMO_Volue_cubic_ang 569.43

PM7_Electron_Affinity_ev 0.675

PM7_Ionization_Energy_ev 8.264

PM7_Energy_Gap_ev 7.589

PM7_Global_Hardness_ev 3.7945

PM7_Global_Softness_ev 0.2635393332454869

PM7_Chemical_Potential_ev -4.4695

PM7_Electronigativity_ev 4.4695

PM7_Back_Donation_Energy_ev -0.948625

PM7_Electrophilicity_ev 2.6322875543549875

OPENEYE_Name ~{N}4-(2-dimethylphosphorylphenyl)-~{N}2-[(2~{R})-6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3cc4c(cc3OC)CCN(C4)C)C(F)(F)F)P(=O)(C)C

Canonical_SMILES COc1cc2CCN(Cc2cc1Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)C(F)(F)F)C

InChI 1/C24H27F3N5O2P/c1-32-10-9-15-12-20(34-2)19(11-16(15)14-32)30-23-28-13-17(24(25,26)27)22(31-23)29-18-7-5-6-8-21(18)35(3,4)33/h5-8,11-13H,9-10,14H2,1-4H3,(H2,28,29,30,31)/f/h29-30H

InChI_3D 1S/C24H27F3N5O2P/c1-32-10-9-15-12-20(34-2)19(11-16(15)14-32)30-23-28-13-17(24(25,26)27)22(31-23)29-18-7-5-6-8-21(18)35(3,4)33/h5-8,11-13H,9-10,14H2,1-4H3,(H2,28,29,30,31)

AuxInfo 1/1/N:20,21,22,23,1,2,3,4,17,19,5,6,7,18,9,8,10,11,12,13,14,15,16,24,32,33,34,25,28,29,26,27,30,31,35/E:(3,4)(25,26,27)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6s8;d7;d3;s5;s6d12;d4s11;s10;;s9;s8;s17;;;;;s10;s7d16;d15s16;s18s19s20;s11s15;s12s16;;s13s21;s24;s24;s24;s14s22s23d30;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;s29;/rC:.6403,8.134,0;1.5034,8.6392,0;.6404,7.134,0;2.3754,8.1392,0;.8707,1.5185,0;.8707,-.4993,0;-1.738,4.0086,0;1.7414,1.0089,0;1.7371,0,0;-.8676,4.5113,0;1.5125,6.634,0;0,1.0089,0;;2.3844,7.1341,0;-.0029,4.0089,0;-.8705,2.5063,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.3535,1.4968,0;-.8638,-1.5013,0;4.3999,7.1312,0;4.7701,5.7663,0;-.8663,5.5113,0;-1.7437,3.0037,0;-.0001,3.0089,0;3.4848,1.0014,0;1.5126,4.884,0;-.8675,1.5063,0;3.4052,5.3962,0;-.8653,-.5013,0;.1337,5.5099,0;-1.8663,5.5126,0;-.8649,6.5113,0;3.9026,6.2637,0;.2065,8.3827,0;1.5011,9.1392,0;.2078,6.8833,0;2.8069,8.3918,0;.8707,2.0185,0;.8712,-.9993,0;-2.1703,4.2599,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;3.9662,7.3799,0;4.8337,6.8825,0;4.6486,7.565,0;5.0188,6.2001,0;4.5214,5.3325,0;5.2039,5.5176,0;1.9456,4.6341,0;-1.2998,1.2551,0;

Duplicates CHEMBL5191529_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191529_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191529_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191529_p0.sdf

Formula	C₂₄H₂₇F₃N₅O₂P
MW	505.48
InChIKey	ZXCLJAYBOJECIX-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.12
logP	5.311
PSA	89.19
MR	135.825
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.54552
PM7_Total_Energy_ev	-6406.93435
PM7_Electronic_Energy_ev	-56370.21415
PM7_Dipole_Debye	8.13592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.264
PM7_LUMO_Energy_ev	-0.675
PM7_COSMO_Area_square_ang	466.51
PM7_COSMO_Volue_cubic_ang	569.43
PM7_Electron_Affinity_ev	0.675
PM7_Ionization_Energy_ev	8.264
PM7_Energy_Gap_ev	7.589
PM7_Global_Hardness_ev	3.7945
PM7_Global_Softness_ev	0.2635393332454869
PM7_Chemical_Potential_ev	-4.4695
PM7_Electronigativity_ev	4.4695
PM7_Back_Donation_Energy_ev	-0.948625
PM7_Electrophilicity_ev	2.6322875543549875
OPENEYE_Name	~{N}4-(2-dimethylphosphorylphenyl)-~{N}2-[(2~{R})-6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3cc4c(cc3OC)CCN(C4)C)C(F)(F)F)P(=O)(C)C
Canonical_SMILES	COc1cc2CCN(Cc2cc1Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)C(F)(F)F)C
InChI	1/C24H27F3N5O2P/c1-32-10-9-15-12-20(34-2)19(11-16(15)14-32)30-23-28-13-17(24(25,26)27)22(31-23)29-18-7-5-6-8-21(18)35(3,4)33/h5-8,11-13H,9-10,14H2,1-4H3,(H2,28,29,30,31)/f/h29-30H
InChI_3D	1S/C24H27F3N5O2P/c1-32-10-9-15-12-20(34-2)19(11-16(15)14-32)30-23-28-13-17(24(25,26)27)22(31-23)29-18-7-5-6-8-21(18)35(3,4)33/h5-8,11-13H,9-10,14H2,1-4H3,(H2,28,29,30,31)
AuxInfo	1/1/N:20,21,22,23,1,2,3,4,17,19,5,6,7,18,9,8,10,11,12,13,14,15,16,24,32,33,34,25,28,29,26,27,30,31,35/E:(3,4)(25,26,27)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6s8;d7;d3;s5;s6d12;d4s11;s10;;s9;s8;s17;;;;;s10;s7d16;d15s16;s18s19s20;s11s15;s12s16;;s13s21;s24;s24;s24;s14s22s23d30;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;s29;/rC:.6403,8.134,0;1.5034,8.6392,0;.6404,7.134,0;2.3754,8.1392,0;.8707,1.5185,0;.8707,-.4993,0;-1.738,4.0086,0;1.7414,1.0089,0;1.7371,0,0;-.8676,4.5113,0;1.5125,6.634,0;0,1.0089,0;;2.3844,7.1341,0;-.0029,4.0089,0;-.8705,2.5063,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.3535,1.4968,0;-.8638,-1.5013,0;4.3999,7.1312,0;4.7701,5.7663,0;-.8663,5.5113,0;-1.7437,3.0037,0;-.0001,3.0089,0;3.4848,1.0014,0;1.5126,4.884,0;-.8675,1.5063,0;3.4052,5.3962,0;-.8653,-.5013,0;.1337,5.5099,0;-1.8663,5.5126,0;-.8649,6.5113,0;3.9026,6.2637,0;.2065,8.3827,0;1.5011,9.1392,0;.2078,6.8833,0;2.8069,8.3918,0;.8707,2.0185,0;.8712,-.9993,0;-2.1703,4.2599,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;3.9662,7.3799,0;4.8337,6.8825,0;4.6486,7.565,0;5.0188,6.2001,0;4.5214,5.3325,0;5.2039,5.5176,0;1.9456,4.6341,0;-1.2998,1.2551,0;
Duplicates	CHEMBL5191529_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191529_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191529_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191529_p0.sdf