CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193682 (2536204)

Formula C₂₅H₂₅ClN₆O

MW 460.97

InChIKey WISHKQPGBPAPMF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 1

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 3.36

logP 3.9506

PSA 66.63

MR 136.346

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.9462

PM7_Total_Energy_ev -5085.77076

PM7_Electronic_Energy_ev -46173.66719

PM7_Dipole_Debye 5.44828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.272

PM7_LUMO_Energy_ev -0.835

PM7_COSMO_Area_square_ang 454.97

PM7_COSMO_Volue_cubic_ang 537.97

PM7_Electron_Affinity_ev 0.835

PM7_Ionization_Energy_ev 8.272

PM7_Energy_Gap_ev 7.437

PM7_Global_Hardness_ev 3.7185

PM7_Global_Softness_ev 0.26892564205997044

PM7_Chemical_Potential_ev -4.5535

PM7_Electronigativity_ev 4.5535

PM7_Back_Donation_Energy_ev -0.929625

PM7_Electrophilicity_ev 2.7880008403926313

OPENEYE_Name [6-[(2-chlorophenyl)methyl]-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2-pyridyl)piperazin-1-yl]methanone

SMILES c1ccc(c(c1)Cc2c(n3c(c(cn3)C(=O)N4CCN(CC4)c5ccccn5)nc2C)C)Cl

Canonical_SMILES Clc1ccccc1Cc1c(C)nc2n(c1C)ncc2C(=O)N1CCN(CC1)c1ccccn1

InChI 1/C25H25ClN6O/c1-17-20(15-19-7-3-4-8-22(19)26)18(2)32-24(29-17)21(16-28-32)25(33)31-13-11-30(12-14-31)23-9-5-6-10-27-23/h3-10,16H,11-15H2,1-2H3

InChI_3D 1S/C25H25ClN6O/c1-17-20(15-19-7-3-4-8-22(19)26)18(2)32-24(29-17)21(16-28-32)25(33)31-13-11-30(12-14-31)23-9-5-6-10-27-23/h3-10,16H,11-15H2,1-2H3

AuxInfo 1/0/N:24,23,1,2,3,4,5,6,7,8,19,20,21,22,25,9,17,16,11,15,10,12,13,14,18,33,26,27,28,30,31,29,32/E:(11,12)(13,14)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;s9;d5;d6s11;d7;d10;;d15;s15;s10;;;s19;s20;s16;s17;s11s15;d8s13;d9;s14d17;s14s16s27;s13s19s20;s18s21s22;d18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;/rC:-3.4701,.9847,0;-3.4788,1.9847,0;8.5739,-2.5624,0;8.8885,-3.5117,0;-2.6025,.4873,0;-2.6112,2.4924,0;7.5957,-2.3545,0;8.218,-4.2606,0;3.2858,-.5036,0;2.6938,-1.3184,0;-1.735,.995,0;-1.7349,2.0001,0;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;-.8675,.4975,0;7.233,-4.0603,0;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;-.8718,2.5052,0;-3.9016,.7322,0;-3.9136,2.2315,0;8.9074,-2.1898,0;9.378,-3.6135,0;-2.6003,-.0127,0;-2.6157,2.9924,0;7.4405,-1.8792,0;8.3753,-4.7352,0;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 CHEMBL5193682

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193682.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193682.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193682.sdf

Formula	C₂₅H₂₅ClN₆O
MW	460.97
InChIKey	WISHKQPGBPAPMF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	1
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	3.36
logP	3.9506
PSA	66.63
MR	136.346
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.9462
PM7_Total_Energy_ev	-5085.77076
PM7_Electronic_Energy_ev	-46173.66719
PM7_Dipole_Debye	5.44828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.272
PM7_LUMO_Energy_ev	-0.835
PM7_COSMO_Area_square_ang	454.97
PM7_COSMO_Volue_cubic_ang	537.97
PM7_Electron_Affinity_ev	0.835
PM7_Ionization_Energy_ev	8.272
PM7_Energy_Gap_ev	7.437
PM7_Global_Hardness_ev	3.7185
PM7_Global_Softness_ev	0.26892564205997044
PM7_Chemical_Potential_ev	-4.5535
PM7_Electronigativity_ev	4.5535
PM7_Back_Donation_Energy_ev	-0.929625
PM7_Electrophilicity_ev	2.7880008403926313
OPENEYE_Name	[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2-pyridyl)piperazin-1-yl]methanone
SMILES	c1ccc(c(c1)Cc2c(n3c(c(cn3)C(=O)N4CCN(CC4)c5ccccn5)nc2C)C)Cl
Canonical_SMILES	Clc1ccccc1Cc1c(C)nc2n(c1C)ncc2C(=O)N1CCN(CC1)c1ccccn1
InChI	1/C25H25ClN6O/c1-17-20(15-19-7-3-4-8-22(19)26)18(2)32-24(29-17)21(16-28-32)25(33)31-13-11-30(12-14-31)23-9-5-6-10-27-23/h3-10,16H,11-15H2,1-2H3
InChI_3D	1S/C25H25ClN6O/c1-17-20(15-19-7-3-4-8-22(19)26)18(2)32-24(29-17)21(16-28-32)25(33)31-13-11-30(12-14-31)23-9-5-6-10-27-23/h3-10,16H,11-15H2,1-2H3
AuxInfo	1/0/N:24,23,1,2,3,4,5,6,7,8,19,20,21,22,25,9,17,16,11,15,10,12,13,14,18,33,26,27,28,30,31,29,32/E:(11,12)(13,14)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;s9;d5;d6s11;d7;d10;;d15;s15;s10;;;s19;s20;s16;s17;s11s15;d8s13;d9;s14d17;s14s16s27;s13s19s20;s18s21s22;d18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;/rC:-3.4701,.9847,0;-3.4788,1.9847,0;8.5739,-2.5624,0;8.8885,-3.5117,0;-2.6025,.4873,0;-2.6112,2.4924,0;7.5957,-2.3545,0;8.218,-4.2606,0;3.2858,-.5036,0;2.6938,-1.3184,0;-1.735,.995,0;-1.7349,2.0001,0;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;-.8675,.4975,0;7.233,-4.0603,0;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;-.8718,2.5052,0;-3.9016,.7322,0;-3.9136,2.2315,0;8.9074,-2.1898,0;9.378,-3.6135,0;-2.6003,-.0127,0;-2.6157,2.9924,0;7.4405,-1.8792,0;8.3753,-4.7352,0;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	CHEMBL5193682
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193682.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193682.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193682.sdf