CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191529_p7 (2533865)

Formula C₂₄H₂₈F₃N₅O₂P

MW 506.49

InChIKey ZXCLJAYBOJECIX-JBABYUFBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.12

logP 5.5252

PSA 90.39

MR 136.788

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.68269

PM7_Total_Energy_ev -6414.18797

PM7_Electronic_Energy_ev -56789.79536

PM7_Dipole_Debye 27.47069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.723

PM7_LUMO_Energy_ev -3.765

PM7_COSMO_Area_square_ang 467.41

PM7_COSMO_Volue_cubic_ang 572.84

PM7_Electron_Affinity_ev 3.765

PM7_Ionization_Energy_ev 10.723

PM7_Energy_Gap_ev 6.958

PM7_Global_Hardness_ev 3.479

PM7_Global_Softness_ev 0.2874389192296637

PM7_Chemical_Potential_ev -7.244

PM7_Electronigativity_ev 7.244

PM7_Back_Donation_Energy_ev -0.86975

PM7_Electrophilicity_ev 7.541755676918655

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

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3cc4c(cc3OC)CC[NH+](C4)C)C(F)(F)F)P(=O)(C)C

Canonical_SMILES COc1cc2CC[N@H+](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)/p+1/fC24H28F3N5O2P/h29-30,32H/q+1

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)/p+1

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:63cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFFFPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;5.2067,.6889,0;-.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;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-.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;3.6585,1.4703,0;

Duplicates CHEMBL5191529_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191529_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191529_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191529_p7.sdf

Formula	C₂₄H₂₈F₃N₅O₂P
MW	506.49
InChIKey	ZXCLJAYBOJECIX-JBABYUFBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.12
logP	5.5252
PSA	90.39
MR	136.788
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.68269
PM7_Total_Energy_ev	-6414.18797
PM7_Electronic_Energy_ev	-56789.79536
PM7_Dipole_Debye	27.47069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.723
PM7_LUMO_Energy_ev	-3.765
PM7_COSMO_Area_square_ang	467.41
PM7_COSMO_Volue_cubic_ang	572.84
PM7_Electron_Affinity_ev	3.765
PM7_Ionization_Energy_ev	10.723
PM7_Energy_Gap_ev	6.958
PM7_Global_Hardness_ev	3.479
PM7_Global_Softness_ev	0.2874389192296637
PM7_Chemical_Potential_ev	-7.244
PM7_Electronigativity_ev	7.244
PM7_Back_Donation_Energy_ev	-0.86975
PM7_Electrophilicity_ev	7.541755676918655
OPENEYE_Name	~{N}4-(2-dimethylphosphorylphenyl)-~{N}2-[(2~{R})-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3cc4c(cc3OC)CC[NH+](C4)C)C(F)(F)F)P(=O)(C)C
Canonical_SMILES	COc1cc2CC[N@H+](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)/p+1/fC24H28F3N5O2P/h29-30,32H/q+1
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)/p+1
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:63cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFFFPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;5.2067,.6889,0;-.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;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-.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;3.6585,1.4703,0;
Duplicates	CHEMBL5191529_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191529_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191529_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191529_p7.sdf