CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196007 (2538764)

Formula C₂₇H₂₈ClN₅O

MW 474

InChIKey TVUBZYFBRDTNOJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

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 0

XLogP3 0

XLogP 4.47

logP 4.864

PSA 53.74

MR 143.517

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.15686

PM7_Total_Energy_ev -5186.05731

PM7_Electronic_Energy_ev -48911.92328

PM7_Dipole_Debye 6.01225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.152

PM7_LUMO_Energy_ev -0.814

PM7_COSMO_Area_square_ang 476.6

PM7_COSMO_Volue_cubic_ang 565.86

PM7_Electron_Affinity_ev 0.814

PM7_Ionization_Energy_ev 8.152

PM7_Energy_Gap_ev 7.338

PM7_Global_Hardness_ev 3.669

PM7_Global_Softness_ev 0.2725538293813028

PM7_Chemical_Potential_ev -4.483

PM7_Electronigativity_ev 4.483

PM7_Back_Donation_Energy_ev -0.91725

PM7_Electrophilicity_ev 2.738796538566367

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

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

Canonical_SMILES Cc1ccc(cc1)Cc1c(C)nc2n(c1C)ncc2C(=O)N1CCN(CC1)c1cccc(c1)Cl

InChI 1/C27H28ClN5O/c1-18-7-9-21(10-8-18)15-24-19(2)30-26-25(17-29-33(26)20(24)3)27(34)32-13-11-31(12-14-32)23-6-4-5-22(28)16-23/h4-10,16-17H,11-15H2,1-3H3

InChI_3D 1S/C27H28ClN5O/c1-18-7-9-21(10-8-18)15-24-19(2)30-26-25(17-29-33(26)20(24)3)27(34)32-13-11-31(12-14-32)23-6-4-5-22(28)16-23/h4-10,16-17H,11-15H2,1-3H3

AuxInfo 1/0/N:24,26,25,1,7,6,2,3,4,5,20,21,22,23,27,8,9,11,18,17,12,14,13,16,10,15,19,34,28,29,31,32,30,33/E:(7,8)(9,10)(11,12)(13,14)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;s9;s2d3;s4d5;s6d8;d7s8;d10;;d16;s16;s10;;;s20;s21;s11;s17;s18;s12s16;d9;s15d18;s15s17s28;s13s20s21;s19s22s23;d19;s14;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:8.5746,-2.565,0;-2.6158,2.5001,0;-3.4789,.9951,0;-1.7438,2.0001,0;-2.6069,.495,0;7.5956,-2.3613,0;8.8866,-3.5205,0;7.2373,-4.059,0;3.2858,-.5036,0;2.6938,-1.3184,0;-3.4789,1.9951,0;-1.735,.995,0;6.9253,-3.1034,0;8.2195,-4.2724,0;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;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;8.5298,-5.223,0;8.9081,-2.1924,0;-2.618,3.0001,0;-3.9116,.7444,0;-1.3123,2.2526,0;-2.607,-.005,0;7.4404,-1.886,0;9.3761,-3.6224,0;6.9021,-4.43,0;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 CHEMBL5196007

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196007.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196007.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196007.sdf

Formula	C₂₇H₂₈ClN₅O
MW	474
InChIKey	TVUBZYFBRDTNOJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
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	0
XLogP3	0
XLogP	4.47
logP	4.864
PSA	53.74
MR	143.517
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.15686
PM7_Total_Energy_ev	-5186.05731
PM7_Electronic_Energy_ev	-48911.92328
PM7_Dipole_Debye	6.01225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.152
PM7_LUMO_Energy_ev	-0.814
PM7_COSMO_Area_square_ang	476.6
PM7_COSMO_Volue_cubic_ang	565.86
PM7_Electron_Affinity_ev	0.814
PM7_Ionization_Energy_ev	8.152
PM7_Energy_Gap_ev	7.338
PM7_Global_Hardness_ev	3.669
PM7_Global_Softness_ev	0.2725538293813028
PM7_Chemical_Potential_ev	-4.483
PM7_Electronigativity_ev	4.483
PM7_Back_Donation_Energy_ev	-0.91725
PM7_Electrophilicity_ev	2.738796538566367
OPENEYE_Name	[4-(3-chlorophenyl)piperazin-1-yl]-[5,7-dimethyl-6-(p-tolylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILES	c1cc(cc(c1)Cl)N2CCN(CC2)C(=O)c3cnn4c3nc(c(c4C)Cc5ccc(cc5)C)C
Canonical_SMILES	Cc1ccc(cc1)Cc1c(C)nc2n(c1C)ncc2C(=O)N1CCN(CC1)c1cccc(c1)Cl
InChI	1/C27H28ClN5O/c1-18-7-9-21(10-8-18)15-24-19(2)30-26-25(17-29-33(26)20(24)3)27(34)32-13-11-31(12-14-32)23-6-4-5-22(28)16-23/h4-10,16-17H,11-15H2,1-3H3
InChI_3D	1S/C27H28ClN5O/c1-18-7-9-21(10-8-18)15-24-19(2)30-26-25(17-29-33(26)20(24)3)27(34)32-13-11-31(12-14-32)23-6-4-5-22(28)16-23/h4-10,16-17H,11-15H2,1-3H3
AuxInfo	1/0/N:24,26,25,1,7,6,2,3,4,5,20,21,22,23,27,8,9,11,18,17,12,14,13,16,10,15,19,34,28,29,31,32,30,33/E:(7,8)(9,10)(11,12)(13,14)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;s9;s2d3;s4d5;s6d8;d7s8;d10;;d16;s16;s10;;;s20;s21;s11;s17;s18;s12s16;d9;s15d18;s15s17s28;s13s20s21;s19s22s23;d19;s14;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:8.5746,-2.565,0;-2.6158,2.5001,0;-3.4789,.9951,0;-1.7438,2.0001,0;-2.6069,.495,0;7.5956,-2.3613,0;8.8866,-3.5205,0;7.2373,-4.059,0;3.2858,-.5036,0;2.6938,-1.3184,0;-3.4789,1.9951,0;-1.735,.995,0;6.9253,-3.1034,0;8.2195,-4.2724,0;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;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;8.5298,-5.223,0;8.9081,-2.1924,0;-2.618,3.0001,0;-3.9116,.7444,0;-1.3123,2.2526,0;-2.607,-.005,0;7.4404,-1.886,0;9.3761,-3.6224,0;6.9021,-4.43,0;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	CHEMBL5196007
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196007.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196007.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196007.sdf