CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187068 (2528952)

Formula C₂₈H₂₈N₆O

MW 464.57

InChIKey HYEBDKFHFOQJLV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 4.08228

PSA 77.53

MR 143.222

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.78058

PM7_Total_Energy_ev -5227.47571

PM7_Electronic_Energy_ev -49795.11313

PM7_Dipole_Debye 5.05481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.263

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 481.44

PM7_COSMO_Volue_cubic_ang 571.14

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 8.263

PM7_Energy_Gap_ev 7.423

PM7_Global_Hardness_ev 3.7115

PM7_Global_Softness_ev 0.269432843863667

PM7_Chemical_Potential_ev -4.5515

PM7_Electronigativity_ev 4.5515

PM7_Back_Donation_Energy_ev -0.927875

PM7_Electrophilicity_ev 2.790805907315102

OPENEYE_Name 3-[4-[5,7-dimethyl-6-(p-tolylmethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]benzonitrile

SMILES C(#N)c1cccc(c1)N2CCN(CC2)C(=O)c3cnn4c3nc(c(c4C)Cc5ccc(cc5)C)C

Canonical_SMILES N#Cc1cccc(c1)N1CCN(CC1)C(=O)c1cnn2c1nc(C)c(c2C)Cc1ccc(cc1)C

InChI 1/C28H28N6O/c1-19-7-9-22(10-8-19)16-25-20(2)31-27-26(18-30-34(27)21(25)3)28(35)33-13-11-32(12-14-33)24-6-4-5-23(15-24)17-29/h4-10,15,18H,11-14,16H2,1-3H3

InChI_3D 1S/C28H28N6O/c1-19-7-9-22(10-8-19)16-25-20(2)31-27-26(18-30-34(27)21(25)3)28(35)33-13-11-32(12-14-33)24-6-4-5-23(15-24)17-29/h4-10,15,18H,11-14,16H2,1-3H3

AuxInfo 1/0/N:25,27,26,2,3,8,4,5,6,7,21,22,23,24,9,28,1,10,13,19,18,14,11,15,17,12,16,20,29,30,31,33,34,32,35/E:(7,8)(9,10)(11,12)(13,14)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;s2;;;s1s3d9;s10;s4d5;s6d7;d8s9;d12;;d17;s17;s12;;;s21;s22;s13;s18;s19;s14s17;t1;d10;s16d19;s16s18s30;s15s21s22;s20s23s24;d20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;/rC:9.2558,-1.8274,0;8.2247,-4.2666,0;8.8917,-3.5215,0;-2.6158,2.5001,0;-3.4789,.9951,0;-1.7438,2.0001,0;-2.6069,.495,0;7.2415,-4.0575,0;7.6023,-2.3605,0;3.2858,-.5036,0;8.5855,-2.5695,0;2.6938,-1.3184,0;-3.4789,1.9951,0;-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;-4.3464,2.4926,0;.868,1.5079,0;-.8653,-1.507,0;-.8675,.4975,0;9.926,-1.0852,0;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;8.3799,-4.7419,0;9.3808,-3.6255,0;-2.618,3.0001,0;-3.9116,.7444,0;-1.3123,2.2526,0;-2.607,-.005,0;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;-4.5951,2.0588,0;-4.0977,2.9263,0;-4.7801,2.7413,0;.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;-1.1162,.0637,0;-.6187,.9312,0;

Duplicates CHEMBL5187068

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187068.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187068.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187068.sdf

Formula	C₂₈H₂₈N₆O
MW	464.57
InChIKey	HYEBDKFHFOQJLV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	4.08228
PSA	77.53
MR	143.222
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.78058
PM7_Total_Energy_ev	-5227.47571
PM7_Electronic_Energy_ev	-49795.11313
PM7_Dipole_Debye	5.05481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.263
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	481.44
PM7_COSMO_Volue_cubic_ang	571.14
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	8.263
PM7_Energy_Gap_ev	7.423
PM7_Global_Hardness_ev	3.7115
PM7_Global_Softness_ev	0.269432843863667
PM7_Chemical_Potential_ev	-4.5515
PM7_Electronigativity_ev	4.5515
PM7_Back_Donation_Energy_ev	-0.927875
PM7_Electrophilicity_ev	2.790805907315102
OPENEYE_Name	3-[4-[5,7-dimethyl-6-(p-tolylmethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]benzonitrile
SMILES	C(#N)c1cccc(c1)N2CCN(CC2)C(=O)c3cnn4c3nc(c(c4C)Cc5ccc(cc5)C)C
Canonical_SMILES	N#Cc1cccc(c1)N1CCN(CC1)C(=O)c1cnn2c1nc(C)c(c2C)Cc1ccc(cc1)C
InChI	1/C28H28N6O/c1-19-7-9-22(10-8-19)16-25-20(2)31-27-26(18-30-34(27)21(25)3)28(35)33-13-11-32(12-14-33)24-6-4-5-23(15-24)17-29/h4-10,15,18H,11-14,16H2,1-3H3
InChI_3D	1S/C28H28N6O/c1-19-7-9-22(10-8-19)16-25-20(2)31-27-26(18-30-34(27)21(25)3)28(35)33-13-11-32(12-14-33)24-6-4-5-23(15-24)17-29/h4-10,15,18H,11-14,16H2,1-3H3
AuxInfo	1/0/N:25,27,26,2,3,8,4,5,6,7,21,22,23,24,9,28,1,10,13,19,18,14,11,15,17,12,16,20,29,30,31,33,34,32,35/E:(7,8)(9,10)(11,12)(13,14)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;s2;;;s1s3d9;s10;s4d5;s6d7;d8s9;d12;;d17;s17;s12;;;s21;s22;s13;s18;s19;s14s17;t1;d10;s16d19;s16s18s30;s15s21s22;s20s23s24;d20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;/rC:9.2558,-1.8274,0;8.2247,-4.2666,0;8.8917,-3.5215,0;-2.6158,2.5001,0;-3.4789,.9951,0;-1.7438,2.0001,0;-2.6069,.495,0;7.2415,-4.0575,0;7.6023,-2.3605,0;3.2858,-.5036,0;8.5855,-2.5695,0;2.6938,-1.3184,0;-3.4789,1.9951,0;-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;-4.3464,2.4926,0;.868,1.5079,0;-.8653,-1.507,0;-.8675,.4975,0;9.926,-1.0852,0;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;8.3799,-4.7419,0;9.3808,-3.6255,0;-2.618,3.0001,0;-3.9116,.7444,0;-1.3123,2.2526,0;-2.607,-.005,0;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;-4.5951,2.0588,0;-4.0977,2.9263,0;-4.7801,2.7413,0;.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;-1.1162,.0637,0;-.6187,.9312,0;
Duplicates	CHEMBL5187068
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187068.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187068.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187068.sdf