CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191827 (2534166)

Formula C₂₈H₂₈F₃N₅O

MW 507.56

InChIKey UZNSVLBLODWYQE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.76

logP 5.2294

PSA 53.74

MR 143.509

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.36146

PM7_Total_Energy_ev -6439.51043

PM7_Electronic_Energy_ev -58182.39535

PM7_Dipole_Debye 5.09191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.26

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 493.23

PM7_COSMO_Volue_cubic_ang 596.05

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 8.26

PM7_Energy_Gap_ev 7.409

PM7_Global_Hardness_ev 3.7045

PM7_Global_Softness_ev 0.26994196247806723

PM7_Chemical_Potential_ev -4.5555

PM7_Electronigativity_ev 4.5555

PM7_Back_Donation_Energy_ev -0.926125

PM7_Electrophilicity_ev 2.800996119584289

OPENEYE_Name [5,7-dimethyl-6-(o-tolylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

SMILES c1ccc(c(c1)C)Cc2c(n3c(c(cn3)C(=O)N4CCN(CC4)c5cccc(c5)C(F)(F)F)nc2C)C

Canonical_SMILES Cc1nc2c(cnn2c(c1Cc1ccccc1C)C)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F

InChI 1/C28H28F3N5O/c1-18-7-4-5-8-21(18)15-24-19(2)33-26-25(17-32-36(26)20(24)3)27(37)35-13-11-34(12-14-35)23-10-6-9-22(16-23)28(29,30)31/h4-10,16-17H,11-15H2,1-3H3

InChI_3D 1S/C28H28F3N5O/c1-18-7-4-5-8-21(18)15-24-19(2)33-26-25(17-32-36(26)20(24)3)27(37)35-13-11-34(12-14-35)23-10-6-9-22(16-23)28(29,30)31/h4-10,16-17H,11-15H2,1-3H3

AuxInfo 1/0/N:24,26,25,1,2,3,4,5,6,7,20,21,22,23,27,8,9,12,18,17,13,11,14,16,10,15,19,28,35,36,37,29,30,32,33,31,34/E:(11,12)(13,14)(29,30,31)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;s9;s6d8;d4;d5s12;d7s8;d10;;d16;s16;s10;;;s20;s21;s12;s17;s18;s13s16;s11;d9;s15d18;s15s17s29;s14s20s21;s19s22s23;d19;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;/rC:-3.4789,1.9951,0;-2.6158,2.5001,0;8.2247,-4.2666,0;-3.4789,.9951,0;-1.7438,2.0001,0;8.8917,-3.5215,0;7.2415,-4.0575,0;7.6023,-2.3605,0;3.2858,-.5036,0;2.6938,-1.3184,0;8.5855,-2.5695,0;-2.6069,.495,0;-1.735,.995,0;6.9253,-3.1034,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;3.0028,-2.2695,0;5.2801,-3.6404,0;5.6408,-1.9436,0;4.2969,-3.4314,0;4.6577,-1.7345,0;-2.607,-.505,0;.868,1.5079,0;-.8653,-1.507,0;-.8675,.4975,0;9.2558,-1.8274,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;5.9472,-2.8955,0;3.9809,-2.4774,0;2.3336,-3.0126,0;8.5136,-1.1571,0;9.9979,-2.4976,0;9.926,-1.0852,0;-3.9127,2.2438,0;-2.618,3.0001,0;8.3799,-4.7419,0;-3.9116,.7444,0;-1.3123,2.2526,0;9.3808,-3.6255,0;6.908,-4.4301,0;7.4492,-1.8845,0;3.7858,-.5036,0;5.7046,-3.9046,0;5.0932,-4.1042,0;5.6588,-1.4439,0;6.1361,-1.8749,0;4.2804,-3.9311,0;3.8021,-3.5029,0;4.2347,-1.4679,0;4.8459,-1.2713,0;-2.107,-.505,0;-3.107,-.505,0;-2.607,-1.005,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;-.6187,.9312,0;-1.1162,.0637,0;

Duplicates CHEMBL5191827

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191827.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191827.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191827.sdf

Formula	C₂₈H₂₈F₃N₅O
MW	507.56
InChIKey	UZNSVLBLODWYQE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.76
logP	5.2294
PSA	53.74
MR	143.509
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.36146
PM7_Total_Energy_ev	-6439.51043
PM7_Electronic_Energy_ev	-58182.39535
PM7_Dipole_Debye	5.09191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.26
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	493.23
PM7_COSMO_Volue_cubic_ang	596.05
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	8.26
PM7_Energy_Gap_ev	7.409
PM7_Global_Hardness_ev	3.7045
PM7_Global_Softness_ev	0.26994196247806723
PM7_Chemical_Potential_ev	-4.5555
PM7_Electronigativity_ev	4.5555
PM7_Back_Donation_Energy_ev	-0.926125
PM7_Electrophilicity_ev	2.800996119584289
OPENEYE_Name	[5,7-dimethyl-6-(o-tolylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILES	c1ccc(c(c1)C)Cc2c(n3c(c(cn3)C(=O)N4CCN(CC4)c5cccc(c5)C(F)(F)F)nc2C)C
Canonical_SMILES	Cc1nc2c(cnn2c(c1Cc1ccccc1C)C)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
InChI	1/C28H28F3N5O/c1-18-7-4-5-8-21(18)15-24-19(2)33-26-25(17-32-36(26)20(24)3)27(37)35-13-11-34(12-14-35)23-10-6-9-22(16-23)28(29,30)31/h4-10,16-17H,11-15H2,1-3H3
InChI_3D	1S/C28H28F3N5O/c1-18-7-4-5-8-21(18)15-24-19(2)33-26-25(17-32-36(26)20(24)3)27(37)35-13-11-34(12-14-35)23-10-6-9-22(16-23)28(29,30)31/h4-10,16-17H,11-15H2,1-3H3
AuxInfo	1/0/N:24,26,25,1,2,3,4,5,6,7,20,21,22,23,27,8,9,12,18,17,13,11,14,16,10,15,19,28,35,36,37,29,30,32,33,31,34/E:(11,12)(13,14)(29,30,31)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;s9;s6d8;d4;d5s12;d7s8;d10;;d16;s16;s10;;;s20;s21;s12;s17;s18;s13s16;s11;d9;s15d18;s15s17s29;s14s20s21;s19s22s23;d19;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;/rC:-3.4789,1.9951,0;-2.6158,2.5001,0;8.2247,-4.2666,0;-3.4789,.9951,0;-1.7438,2.0001,0;8.8917,-3.5215,0;7.2415,-4.0575,0;7.6023,-2.3605,0;3.2858,-.5036,0;2.6938,-1.3184,0;8.5855,-2.5695,0;-2.6069,.495,0;-1.735,.995,0;6.9253,-3.1034,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;3.0028,-2.2695,0;5.2801,-3.6404,0;5.6408,-1.9436,0;4.2969,-3.4314,0;4.6577,-1.7345,0;-2.607,-.505,0;.868,1.5079,0;-.8653,-1.507,0;-.8675,.4975,0;9.2558,-1.8274,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;5.9472,-2.8955,0;3.9809,-2.4774,0;2.3336,-3.0126,0;8.5136,-1.1571,0;9.9979,-2.4976,0;9.926,-1.0852,0;-3.9127,2.2438,0;-2.618,3.0001,0;8.3799,-4.7419,0;-3.9116,.7444,0;-1.3123,2.2526,0;9.3808,-3.6255,0;6.908,-4.4301,0;7.4492,-1.8845,0;3.7858,-.5036,0;5.7046,-3.9046,0;5.0932,-4.1042,0;5.6588,-1.4439,0;6.1361,-1.8749,0;4.2804,-3.9311,0;3.8021,-3.5029,0;4.2347,-1.4679,0;4.8459,-1.2713,0;-2.107,-.505,0;-3.107,-.505,0;-2.607,-1.005,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;-.6187,.9312,0;-1.1162,.0637,0;
Duplicates	CHEMBL5191827
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191827.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191827.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191827.sdf