CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196595 (2539402)

Formula C₂₇H₂₅F₄N₅O

MW 511.53

InChIKey IVEONOSOWRZCTJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 66

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 4.6

logP 5.0601

PSA 53.74

MR 138.501

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.28754

PM7_Total_Energy_ev -6741.6241

PM7_Electronic_Energy_ev -58217.44601

PM7_Dipole_Debye 4.38649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.295

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 484.95

PM7_COSMO_Volue_cubic_ang 580.54

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 8.295

PM7_Energy_Gap_ev 7.326

PM7_Global_Hardness_ev 3.663

PM7_Global_Softness_ev 0.273000273000273

PM7_Chemical_Potential_ev -4.632

PM7_Electronigativity_ev 4.632

PM7_Back_Donation_Energy_ev -0.91575

PM7_Electrophilicity_ev 2.928668304668305

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

SMILES c1cc(cc(c1)N2CCN(CC2)C(=O)c3cnn4c3nc(c(c4C)Cc5ccc(cc5)F)C)C(F)(F)F

Canonical_SMILES Fc1ccc(cc1)Cc1c(C)nc2n(c1C)ncc2C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F

InChI 1/C27H25F4N5O/c1-17-23(14-19-6-8-21(28)9-7-19)18(2)36-25(33-17)24(16-32-36)26(37)35-12-10-34(11-13-35)22-5-3-4-20(15-22)27(29,30)31/h3-9,15-16H,10-14H2,1-2H3

InChI_3D 1S/C27H25F4N5O/c1-17-23(14-19-6-8-21(28)9-7-19)18(2)36-25(33-17)24(16-32-36)26(37)35-12-10-34(11-13-35)22-5-3-4-20(15-22)27(29,30)31/h3-9,15-16H,10-14H2,1-2H3

AuxInfo 1/0/N:25,24,1,2,5,3,4,6,7,20,21,22,23,26,8,9,18,17,11,12,14,13,16,10,15,19,27,34,35,36,37,28,29,31,32,30,33/E:(6,7)(8,9)(10,11)(12,13)(29,30,31)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s9;s3d4;s2d8;d5s8;s6d7;d10;;d16;s16;s10;;;s20;s21;s17;s18;s11s16;s12;d9;s15d18;s15s17s28;s13s20s21;s19s22s23;d19;s14;s27;s27;s27;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;/rC:8.2247,-4.2666,0;8.8917,-3.5215,0;-2.5981,.4899,0;-1.735,1.995,0;7.2415,-4.0575,0;-3.4701,.99,0;-2.607,2.495,0;7.6023,-2.3605,0;3.2858,-.5036,0;2.6938,-1.3184,0;-1.735,.995,0;8.5855,-2.5695,0;6.9253,-3.1034,0;-3.4789,1.9951,0;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;.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;-4.3464,2.4926,0;8.5136,-1.1571,0;9.9979,-2.4976,0;9.926,-1.0852,0;8.3799,-4.7419,0;9.3808,-3.6255,0;-2.5959,-.0101,0;-1.3023,2.2456,0;6.908,-4.4301,0;-3.9016,.7374,0;-2.6069,2.995,0;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;.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 CHEMBL5196595

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196595.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196595.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196595.sdf

Formula	C₂₇H₂₅F₄N₅O
MW	511.53
InChIKey	IVEONOSOWRZCTJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	66
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	4.6
logP	5.0601
PSA	53.74
MR	138.501
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.28754
PM7_Total_Energy_ev	-6741.6241
PM7_Electronic_Energy_ev	-58217.44601
PM7_Dipole_Debye	4.38649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.295
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	484.95
PM7_COSMO_Volue_cubic_ang	580.54
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	8.295
PM7_Energy_Gap_ev	7.326
PM7_Global_Hardness_ev	3.663
PM7_Global_Softness_ev	0.273000273000273
PM7_Chemical_Potential_ev	-4.632
PM7_Electronigativity_ev	4.632
PM7_Back_Donation_Energy_ev	-0.91575
PM7_Electrophilicity_ev	2.928668304668305
OPENEYE_Name	[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILES	c1cc(cc(c1)N2CCN(CC2)C(=O)c3cnn4c3nc(c(c4C)Cc5ccc(cc5)F)C)C(F)(F)F
Canonical_SMILES	Fc1ccc(cc1)Cc1c(C)nc2n(c1C)ncc2C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
InChI	1/C27H25F4N5O/c1-17-23(14-19-6-8-21(28)9-7-19)18(2)36-25(33-17)24(16-32-36)26(37)35-12-10-34(11-13-35)22-5-3-4-20(15-22)27(29,30)31/h3-9,15-16H,10-14H2,1-2H3
InChI_3D	1S/C27H25F4N5O/c1-17-23(14-19-6-8-21(28)9-7-19)18(2)36-25(33-17)24(16-32-36)26(37)35-12-10-34(11-13-35)22-5-3-4-20(15-22)27(29,30)31/h3-9,15-16H,10-14H2,1-2H3
AuxInfo	1/0/N:25,24,1,2,5,3,4,6,7,20,21,22,23,26,8,9,18,17,11,12,14,13,16,10,15,19,27,34,35,36,37,28,29,31,32,30,33/E:(6,7)(8,9)(10,11)(12,13)(29,30,31)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s9;s3d4;s2d8;d5s8;s6d7;d10;;d16;s16;s10;;;s20;s21;s17;s18;s11s16;s12;d9;s15d18;s15s17s28;s13s20s21;s19s22s23;d19;s14;s27;s27;s27;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;/rC:8.2247,-4.2666,0;8.8917,-3.5215,0;-2.5981,.4899,0;-1.735,1.995,0;7.2415,-4.0575,0;-3.4701,.99,0;-2.607,2.495,0;7.6023,-2.3605,0;3.2858,-.5036,0;2.6938,-1.3184,0;-1.735,.995,0;8.5855,-2.5695,0;6.9253,-3.1034,0;-3.4789,1.9951,0;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;.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;-4.3464,2.4926,0;8.5136,-1.1571,0;9.9979,-2.4976,0;9.926,-1.0852,0;8.3799,-4.7419,0;9.3808,-3.6255,0;-2.5959,-.0101,0;-1.3023,2.2456,0;6.908,-4.4301,0;-3.9016,.7374,0;-2.6069,2.995,0;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;.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	CHEMBL5196595
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196595.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196595.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196595.sdf