CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198140 (2541048)

Formula C₂₉H₃₃N₅O

MW 467.61

InChIKey LLWYUNPTVJZEDL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

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 0

XLogP3 0

XLogP 4.68

logP 4.9075

PSA 53.74

MR 148.28

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.69054

PM7_Total_Energy_ev -5232.65303

PM7_Electronic_Energy_ev -51635.29174

PM7_Dipole_Debye 7.43689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.781

PM7_LUMO_Energy_ev -0.736

PM7_COSMO_Area_square_ang 481.52

PM7_COSMO_Volue_cubic_ang 589.25

PM7_Electron_Affinity_ev 0.736

PM7_Ionization_Energy_ev 7.781

PM7_Energy_Gap_ev 7.045

PM7_Global_Hardness_ev 3.5225

PM7_Global_Softness_ev 0.28388928317955997

PM7_Chemical_Potential_ev -4.2585

PM7_Electronigativity_ev 4.2585

PM7_Back_Donation_Energy_ev -0.880625

PM7_Electrophilicity_ev 2.5741408445706173

OPENEYE_Name [5,7-dimethyl-6-(p-tolylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(3~{S},4~{R})-3-methyl-4-(p-tolyl)piperazin-1-yl]methanone

SMILES c1cc(ccc1C)Cc2c(n3c(c(cn3)C(=O)N4CCN(C(C4)C)c5ccc(cc5)C)nc2C)C

Canonical_SMILES Cc1ccc(cc1)Cc1c(C)nc2n(c1C)ncc2C(=O)N1CCN([C@H](C1)C)c1ccc(cc1)C

InChI 1/C29H33N5O/c1-19-6-10-24(11-7-19)16-26-22(4)31-28-27(17-30-34(28)23(26)5)29(35)32-14-15-33(21(3)18-32)25-12-8-20(2)9-13-25/h6-13,17,21H,14-16,18H2,1-5H3

InChI_3D 1S/C29H33N5O/c1-19-6-10-24(11-7-19)16-26-22(4)31-28-27(17-30-34(28)23(26)5)29(35)32-14-15-33(21(3)18-32)25-12-8-20(2)9-13-25/h6-13,17,21H,14-16,18H2,1-5H3/t21-/m0/s1

AuxInfo 1/0/N:24,25,28,27,26,1,2,5,6,3,4,7,8,21,20,29,9,22,11,12,23,18,17,13,14,16,10,15,19,30,31,34,33,32,35/E:(6,7)(8,9)(10,11)(12,13)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s9;s1d2;s5d6;s3d4;s7d8;d10;;d16;s16;s10;;s20;;s22;s11;s12;s17;s18;s23;s13s16;d9;s15d18;s15s17s30;s14s20s23;s19s21s22;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;/rC:-2.6158,2.5001,0;-3.4789,.9951,0;-1.7438,2.0001,0;-2.6069,.495,0;8.2247,-4.2666,0;8.5855,-2.5695,0;7.2415,-4.0575,0;7.6023,-2.3605,0;3.2858,-.5036,0;2.6938,-1.3184,0;-3.4789,1.9951,0;8.8917,-3.5215,0;-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;5.6311,-1.9415,0;4.648,-1.7325,0;4.2872,-3.4293,0;5.2704,-3.6384,0;-4.3464,2.4926,0;9.8699,-3.7295,0;.868,1.5079,0;-.8653,-1.507,0;4.6116,-5.2596,0;-.8675,.4975,0;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;-2.618,3.0001,0;-3.9116,.7444,0;-1.3123,2.2526,0;-2.607,-.005,0;8.3799,-4.7419,0;8.9206,-2.1984,0;6.908,-4.4301,0;7.4492,-1.8845,0;3.7858,-.5036,0;5.6477,-1.4418,0;6.126,-1.87,0;4.2235,-1.4683,0;4.8349,-1.2687,0;4.2693,-3.929,0;3.792,-3.498,0;5.6934,-3.905,0;-4.5951,2.0588,0;-4.0977,2.9263,0;-4.7801,2.7413,0;9.9739,-3.2404,0;9.7659,-4.2185,0;10.359,-3.8335,0;.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;5.0748,-5.4479,0;4.1484,-5.0714,0;4.4234,-5.7229,0;-1.1162,.0637,0;-.6187,.9312,0;

Duplicates CHEMBL5198140

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198140.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198140.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198140.sdf

Formula	C₂₉H₃₃N₅O
MW	467.61
InChIKey	LLWYUNPTVJZEDL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
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	0
XLogP3	0
XLogP	4.68
logP	4.9075
PSA	53.74
MR	148.28
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.69054
PM7_Total_Energy_ev	-5232.65303
PM7_Electronic_Energy_ev	-51635.29174
PM7_Dipole_Debye	7.43689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.781
PM7_LUMO_Energy_ev	-0.736
PM7_COSMO_Area_square_ang	481.52
PM7_COSMO_Volue_cubic_ang	589.25
PM7_Electron_Affinity_ev	0.736
PM7_Ionization_Energy_ev	7.781
PM7_Energy_Gap_ev	7.045
PM7_Global_Hardness_ev	3.5225
PM7_Global_Softness_ev	0.28388928317955997
PM7_Chemical_Potential_ev	-4.2585
PM7_Electronigativity_ev	4.2585
PM7_Back_Donation_Energy_ev	-0.880625
PM7_Electrophilicity_ev	2.5741408445706173
OPENEYE_Name	[5,7-dimethyl-6-(p-tolylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(3~{S},4~{R})-3-methyl-4-(p-tolyl)piperazin-1-yl]methanone
SMILES	c1cc(ccc1C)Cc2c(n3c(c(cn3)C(=O)N4CCN(C(C4)C)c5ccc(cc5)C)nc2C)C
Canonical_SMILES	Cc1ccc(cc1)Cc1c(C)nc2n(c1C)ncc2C(=O)N1CCN([C@H](C1)C)c1ccc(cc1)C
InChI	1/C29H33N5O/c1-19-6-10-24(11-7-19)16-26-22(4)31-28-27(17-30-34(28)23(26)5)29(35)32-14-15-33(21(3)18-32)25-12-8-20(2)9-13-25/h6-13,17,21H,14-16,18H2,1-5H3
InChI_3D	1S/C29H33N5O/c1-19-6-10-24(11-7-19)16-26-22(4)31-28-27(17-30-34(28)23(26)5)29(35)32-14-15-33(21(3)18-32)25-12-8-20(2)9-13-25/h6-13,17,21H,14-16,18H2,1-5H3/t21-/m0/s1
AuxInfo	1/0/N:24,25,28,27,26,1,2,5,6,3,4,7,8,21,20,29,9,22,11,12,23,18,17,13,14,16,10,15,19,30,31,34,33,32,35/E:(6,7)(8,9)(10,11)(12,13)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s9;s1d2;s5d6;s3d4;s7d8;d10;;d16;s16;s10;;s20;;s22;s11;s12;s17;s18;s23;s13s16;d9;s15d18;s15s17s30;s14s20s23;s19s21s22;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;/rC:-2.6158,2.5001,0;-3.4789,.9951,0;-1.7438,2.0001,0;-2.6069,.495,0;8.2247,-4.2666,0;8.5855,-2.5695,0;7.2415,-4.0575,0;7.6023,-2.3605,0;3.2858,-.5036,0;2.6938,-1.3184,0;-3.4789,1.9951,0;8.8917,-3.5215,0;-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;5.6311,-1.9415,0;4.648,-1.7325,0;4.2872,-3.4293,0;5.2704,-3.6384,0;-4.3464,2.4926,0;9.8699,-3.7295,0;.868,1.5079,0;-.8653,-1.507,0;4.6116,-5.2596,0;-.8675,.4975,0;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;-2.618,3.0001,0;-3.9116,.7444,0;-1.3123,2.2526,0;-2.607,-.005,0;8.3799,-4.7419,0;8.9206,-2.1984,0;6.908,-4.4301,0;7.4492,-1.8845,0;3.7858,-.5036,0;5.6477,-1.4418,0;6.126,-1.87,0;4.2235,-1.4683,0;4.8349,-1.2687,0;4.2693,-3.929,0;3.792,-3.498,0;5.6934,-3.905,0;-4.5951,2.0588,0;-4.0977,2.9263,0;-4.7801,2.7413,0;9.9739,-3.2404,0;9.7659,-4.2185,0;10.359,-3.8335,0;.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;5.0748,-5.4479,0;4.1484,-5.0714,0;4.4234,-5.7229,0;-1.1162,.0637,0;-.6187,.9312,0;
Duplicates	CHEMBL5198140
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198140.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198140.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198140.sdf