CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192425 (2534800)

Formula C₂₁H₂₅N₅O

MW 363.46

InChIKey QHPKMGVTOJFXMN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

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 2.27

logP 2.8738

PSA 53.74

MR 113.861

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.02301

PM7_Total_Energy_ev -4141.64372

PM7_Electronic_Energy_ev -35545.92397

PM7_Dipole_Debye 7.23479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.856

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 383.98

PM7_COSMO_Volue_cubic_ang 451.12

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 7.856

PM7_Energy_Gap_ev 7.068

PM7_Global_Hardness_ev 3.534

PM7_Global_Softness_ev 0.2829654782116582

PM7_Chemical_Potential_ev -4.322

PM7_Electronigativity_ev 4.322

PM7_Back_Donation_Energy_ev -0.8835

PM7_Electrophilicity_ev 2.64285285795133

OPENEYE_Name (6-ethyl-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-3-yl)-(4-phenylpiperazin-1-yl)methanone

SMILES c1ccc(cc1)N2CCN(CC2)C(=O)c3cnn4c3nc(c(c4C)CC)C

Canonical_SMILES CCc1c(C)nc2n(c1C)ncc2C(=O)N1CCN(CC1)c1ccccc1

InChI 1/C21H25N5O/c1-4-18-15(2)23-20-19(14-22-26(20)16(18)3)21(27)25-12-10-24(11-13-25)17-8-6-5-7-9-17/h5-9,14H,4,10-13H2,1-3H3

InChI_3D 1S/C21H25N5O/c1-4-18-15(2)23-20-19(14-22-26(20)16(18)3)21(27)25-12-10-24(11-13-25)17-8-6-5-7-9-17/h5-9,14H,4,10-13H2,1-3H3

AuxInfo 1/0/N:20,19,18,21,1,2,3,4,5,14,15,16,17,6,12,11,8,10,7,9,13,22,23,25,26,24,27/E:(6,7)(8,9)(10,11)(12,13)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d7;;d10;s10;s7;;;s14;s15;s11;s12;;s10s20;d6;s9d12;s9s11s22;s8s14s15;s13s16s17;d13;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:8.8917,-3.5215,0;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;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;-1.735,.995,0;-.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;9.3808,-3.6255,0;8.3799,-4.7419,0;8.9206,-2.1984,0;6.908,-4.4301,0;7.4492,-1.8845,0;3.7858,-.5036,0;5.7046,-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;-1.9837,.5612,0;-1.4862,1.4287,0;-2.1687,1.2437,0;-.6187,.9312,0;-1.1162,.0637,0;

Duplicates CHEMBL5192425

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192425.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192425.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192425.sdf

Formula	C₂₁H₂₅N₅O
MW	363.46
InChIKey	QHPKMGVTOJFXMN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
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	2.27
logP	2.8738
PSA	53.74
MR	113.861
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.02301
PM7_Total_Energy_ev	-4141.64372
PM7_Electronic_Energy_ev	-35545.92397
PM7_Dipole_Debye	7.23479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.856
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	383.98
PM7_COSMO_Volue_cubic_ang	451.12
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	7.856
PM7_Energy_Gap_ev	7.068
PM7_Global_Hardness_ev	3.534
PM7_Global_Softness_ev	0.2829654782116582
PM7_Chemical_Potential_ev	-4.322
PM7_Electronigativity_ev	4.322
PM7_Back_Donation_Energy_ev	-0.8835
PM7_Electrophilicity_ev	2.64285285795133
OPENEYE_Name	(6-ethyl-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-3-yl)-(4-phenylpiperazin-1-yl)methanone
SMILES	c1ccc(cc1)N2CCN(CC2)C(=O)c3cnn4c3nc(c(c4C)CC)C
Canonical_SMILES	CCc1c(C)nc2n(c1C)ncc2C(=O)N1CCN(CC1)c1ccccc1
InChI	1/C21H25N5O/c1-4-18-15(2)23-20-19(14-22-26(20)16(18)3)21(27)25-12-10-24(11-13-25)17-8-6-5-7-9-17/h5-9,14H,4,10-13H2,1-3H3
InChI_3D	1S/C21H25N5O/c1-4-18-15(2)23-20-19(14-22-26(20)16(18)3)21(27)25-12-10-24(11-13-25)17-8-6-5-7-9-17/h5-9,14H,4,10-13H2,1-3H3
AuxInfo	1/0/N:20,19,18,21,1,2,3,4,5,14,15,16,17,6,12,11,8,10,7,9,13,22,23,25,26,24,27/E:(6,7)(8,9)(10,11)(12,13)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d7;;d10;s10;s7;;;s14;s15;s11;s12;;s10s20;d6;s9d12;s9s11s22;s8s14s15;s13s16s17;d13;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:8.8917,-3.5215,0;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;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;-1.735,.995,0;-.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;9.3808,-3.6255,0;8.3799,-4.7419,0;8.9206,-2.1984,0;6.908,-4.4301,0;7.4492,-1.8845,0;3.7858,-.5036,0;5.7046,-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;-1.9837,.5612,0;-1.4862,1.4287,0;-2.1687,1.2437,0;-.6187,.9312,0;-1.1162,.0637,0;
Duplicates	CHEMBL5192425
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192425.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192425.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192425.sdf