CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192504 (2534889)

Formula C₃₀H₃₂F₃N₅O

MW 535.62

InChIKey NQUBUNMTUDVRBJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 6

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 2

XLogP3 0

XLogP 5.54

logP 6.0444

PSA 53.74

MR 153.123

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.43947

PM7_Total_Energy_ev -6739.47078

PM7_Electronic_Energy_ev -63169.2251

PM7_Dipole_Debye 5.57728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.255

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 529.98

PM7_COSMO_Volue_cubic_ang 634.55

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 8.255

PM7_Energy_Gap_ev 7.431

PM7_Global_Hardness_ev 3.7155

PM7_Global_Softness_ev 0.26914278024491994

PM7_Chemical_Potential_ev -4.5395

PM7_Electronigativity_ev 4.5395

PM7_Back_Donation_Energy_ev -0.928875

PM7_Electrophilicity_ev 2.773120744179787

OPENEYE_Name [6-[(4-isopropylphenyl)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)C(C)C)C)C(F)(F)F

Canonical_SMILES CC(c1ccc(cc1)Cc1c(C)nc2n(c1C)ncc2C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C

InChI 1/C30H32F3N5O/c1-19(2)23-10-8-22(9-11-23)16-26-20(3)35-28-27(18-34-38(28)21(26)4)29(39)37-14-12-36(13-15-37)25-7-5-6-24(17-25)30(31,32)33/h5-11,17-19H,12-16H2,1-4H3

InChI_3D 1S/C30H32F3N5O/c1-19(2)23-10-8-22(9-11-23)16-26-20(3)35-28-27(18-34-38(28)21(26)4)29(39)37-14-12-36(13-15-37)25-7-5-6-24(17-25)30(31,32)33/h5-11,17-19H,12-16H2,1-4H3

AuxInfo 1/0/N:26,27,25,24,1,2,7,3,4,5,6,20,21,22,23,28,8,9,29,18,17,11,12,13,14,16,10,15,19,30,37,38,39,31,32,34,35,33,36/E:(1,2)(8,9)(10,11)(12,13)(14,15)(31,32,33)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s9;s3d4;s5d6;s2d8;d7s8;d10;;d16;s16;s10;;;s20;s21;s17;s18;;;s11s16;s12s26s27;s13;d9;s15d18;s15s17s31;s14s20s21;s19s22s23;d19;s30;s30;s30;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;s27;s28;s28;s29;/rC:8.2247,-4.2666,0;8.8917,-3.5215,0;-2.5981,.4899,0;-1.735,1.995,0;-3.4701,.99,0;-2.607,2.495,0;7.2415,-4.0575,0;7.6023,-2.3605,0;3.2858,-.5036,0;2.6938,-1.3184,0;-1.735,.995,0;-3.4789,1.9951,0;8.5855,-2.5695,0;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;.868,1.5079,0;-.8653,-1.507,0;-5.4945,1.9982,0;-4.4995,3.7331,0;-.8675,.4975,0;-4.997,2.8657,0;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;8.3799,-4.7419,0;9.3808,-3.6255,0;-2.5959,-.0101,0;-1.3023,2.2456,0;-3.9016,.7374,0;-2.6069,2.995,0;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;.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;-5.0608,1.7495,0;-5.7432,1.5645,0;-5.9282,2.2469,0;-4.9333,3.9819,0;-4.0658,3.4844,0;-4.2508,4.1669,0;-.6187,.9312,0;-1.1162,.0637,0;-5.4308,3.1144,0;

Duplicates CHEMBL5192504

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192504.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192504.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192504.sdf

Formula	C₃₀H₃₂F₃N₅O
MW	535.62
InChIKey	NQUBUNMTUDVRBJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	6
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	2
XLogP3	0
XLogP	5.54
logP	6.0444
PSA	53.74
MR	153.123
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.43947
PM7_Total_Energy_ev	-6739.47078
PM7_Electronic_Energy_ev	-63169.2251
PM7_Dipole_Debye	5.57728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.255
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	529.98
PM7_COSMO_Volue_cubic_ang	634.55
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	8.255
PM7_Energy_Gap_ev	7.431
PM7_Global_Hardness_ev	3.7155
PM7_Global_Softness_ev	0.26914278024491994
PM7_Chemical_Potential_ev	-4.5395
PM7_Electronigativity_ev	4.5395
PM7_Back_Donation_Energy_ev	-0.928875
PM7_Electrophilicity_ev	2.773120744179787
OPENEYE_Name	[6-[(4-isopropylphenyl)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)C(C)C)C)C(F)(F)F
Canonical_SMILES	CC(c1ccc(cc1)Cc1c(C)nc2n(c1C)ncc2C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C
InChI	1/C30H32F3N5O/c1-19(2)23-10-8-22(9-11-23)16-26-20(3)35-28-27(18-34-38(28)21(26)4)29(39)37-14-12-36(13-15-37)25-7-5-6-24(17-25)30(31,32)33/h5-11,17-19H,12-16H2,1-4H3
InChI_3D	1S/C30H32F3N5O/c1-19(2)23-10-8-22(9-11-23)16-26-20(3)35-28-27(18-34-38(28)21(26)4)29(39)37-14-12-36(13-15-37)25-7-5-6-24(17-25)30(31,32)33/h5-11,17-19H,12-16H2,1-4H3
AuxInfo	1/0/N:26,27,25,24,1,2,7,3,4,5,6,20,21,22,23,28,8,9,29,18,17,11,12,13,14,16,10,15,19,30,37,38,39,31,32,34,35,33,36/E:(1,2)(8,9)(10,11)(12,13)(14,15)(31,32,33)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s9;s3d4;s5d6;s2d8;d7s8;d10;;d16;s16;s10;;;s20;s21;s17;s18;;;s11s16;s12s26s27;s13;d9;s15d18;s15s17s31;s14s20s21;s19s22s23;d19;s30;s30;s30;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;s27;s28;s28;s29;/rC:8.2247,-4.2666,0;8.8917,-3.5215,0;-2.5981,.4899,0;-1.735,1.995,0;-3.4701,.99,0;-2.607,2.495,0;7.2415,-4.0575,0;7.6023,-2.3605,0;3.2858,-.5036,0;2.6938,-1.3184,0;-1.735,.995,0;-3.4789,1.9951,0;8.5855,-2.5695,0;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;.868,1.5079,0;-.8653,-1.507,0;-5.4945,1.9982,0;-4.4995,3.7331,0;-.8675,.4975,0;-4.997,2.8657,0;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;8.3799,-4.7419,0;9.3808,-3.6255,0;-2.5959,-.0101,0;-1.3023,2.2456,0;-3.9016,.7374,0;-2.6069,2.995,0;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;.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;-5.0608,1.7495,0;-5.7432,1.5645,0;-5.9282,2.2469,0;-4.9333,3.9819,0;-4.0658,3.4844,0;-4.2508,4.1669,0;-.6187,.9312,0;-1.1162,.0637,0;-5.4308,3.1144,0;
Duplicates	CHEMBL5192504
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192504.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192504.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192504.sdf