CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189601 (2531691)

Formula C₂₂H₂₀N₄O

MW 356.43

InChIKey ZCXHGNGTCRLAKB-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 4.2622

PSA 59.29

MR 106.586

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.15425

PM7_Total_Energy_ev -4010.75478

PM7_Electronic_Energy_ev -32072.56612

PM7_Dipole_Debye 6.20863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.612

PM7_LUMO_Energy_ev -0.771

PM7_COSMO_Area_square_ang 382.11

PM7_COSMO_Volue_cubic_ang 433.18

PM7_Electron_Affinity_ev 0.771

PM7_Ionization_Energy_ev 8.612

PM7_Energy_Gap_ev 7.841

PM7_Global_Hardness_ev 3.9205

PM7_Global_Softness_ev 0.255069506440505

PM7_Chemical_Potential_ev -4.6915

PM7_Electronigativity_ev 4.6915

PM7_Back_Donation_Energy_ev -0.980125

PM7_Electrophilicity_ev 2.807061886239

OPENEYE_Name 6-benzyl-5,7-dimethyl-~{N}-phenyl-pyrazolo[1,5-a]pyrimidine-3-carboxamide

SMILES c1ccc(cc1)Cc2c(n3c(c(cn3)C(=O)Nc4ccccc4)nc2C)C

Canonical_SMILES Cc1nc2c(cnn2c(c1Cc1ccccc1)C)C(=O)Nc1ccccc1

InChI 1/C22H20N4O/c1-15-19(13-17-9-5-3-6-10-17)16(2)26-21(24-15)20(14-23-26)22(27)25-18-11-7-4-8-12-18/h3-12,14H,13H2,1-2H3,(H,25,27)/f/h25H

InChI_3D 1S/C22H20N4O/c1-15-19(13-17-9-5-3-6-10-17)16(2)26-21(24-15)20(14-23-26)22(27)25-18-11-7-4-8-12-18/h3-12,14H,13H2,1-2H3,(H,25,27)

AuxInfo 1/1/N:21,20,1,2,3,4,5,6,7,8,9,10,22,11,18,17,13,14,16,12,15,19,23,24,26,25,27/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;s11;d7s8;d9s10;d12;;d16;s16;s12;s17;s18;s13s16;d11;s15d18;s15s17s23;s14s19;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s26;/rC:-3.4789,1.9951,0;4.911,-5.3405,0;-2.6158,2.5001,0;-3.4789,.9951,0;3.9323,-5.1354,0;5.5824,-4.5993,0;-1.7438,2.0001,0;-2.6069,.495,0;3.6217,-4.1794,0;5.2718,-3.6433,0;3.2858,-.5036,0;2.6938,-1.3184,0;-1.735,.995,0;4.2899,-3.4285,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;3.0028,-2.2695,0;.868,1.5079,0;-.8653,-1.507,0;-.8675,.4975,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;3.9809,-2.4774,0;2.3336,-3.0126,0;-3.9127,2.2438,0;5.0655,-5.8161,0;-2.618,3.0001,0;-3.9116,.7444,0;3.5982,-5.5075,0;6.0713,-4.704,0;-1.3123,2.2526,0;-2.607,-.005,0;3.1323,-4.0769,0;5.6075,-3.2728,0;3.7858,-.5036,0;.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;4.3155,-2.1059,0;

Duplicates CHEMBL5189601

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189601.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189601.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189601.sdf

Formula	C₂₂H₂₀N₄O
MW	356.43
InChIKey	ZCXHGNGTCRLAKB-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	4.2622
PSA	59.29
MR	106.586
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.15425
PM7_Total_Energy_ev	-4010.75478
PM7_Electronic_Energy_ev	-32072.56612
PM7_Dipole_Debye	6.20863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.612
PM7_LUMO_Energy_ev	-0.771
PM7_COSMO_Area_square_ang	382.11
PM7_COSMO_Volue_cubic_ang	433.18
PM7_Electron_Affinity_ev	0.771
PM7_Ionization_Energy_ev	8.612
PM7_Energy_Gap_ev	7.841
PM7_Global_Hardness_ev	3.9205
PM7_Global_Softness_ev	0.255069506440505
PM7_Chemical_Potential_ev	-4.6915
PM7_Electronigativity_ev	4.6915
PM7_Back_Donation_Energy_ev	-0.980125
PM7_Electrophilicity_ev	2.807061886239
OPENEYE_Name	6-benzyl-5,7-dimethyl-~{N}-phenyl-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES	c1ccc(cc1)Cc2c(n3c(c(cn3)C(=O)Nc4ccccc4)nc2C)C
Canonical_SMILES	Cc1nc2c(cnn2c(c1Cc1ccccc1)C)C(=O)Nc1ccccc1
InChI	1/C22H20N4O/c1-15-19(13-17-9-5-3-6-10-17)16(2)26-21(24-15)20(14-23-26)22(27)25-18-11-7-4-8-12-18/h3-12,14H,13H2,1-2H3,(H,25,27)/f/h25H
InChI_3D	1S/C22H20N4O/c1-15-19(13-17-9-5-3-6-10-17)16(2)26-21(24-15)20(14-23-26)22(27)25-18-11-7-4-8-12-18/h3-12,14H,13H2,1-2H3,(H,25,27)
AuxInfo	1/1/N:21,20,1,2,3,4,5,6,7,8,9,10,22,11,18,17,13,14,16,12,15,19,23,24,26,25,27/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;s11;d7s8;d9s10;d12;;d16;s16;s12;s17;s18;s13s16;d11;s15d18;s15s17s23;s14s19;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s26;/rC:-3.4789,1.9951,0;4.911,-5.3405,0;-2.6158,2.5001,0;-3.4789,.9951,0;3.9323,-5.1354,0;5.5824,-4.5993,0;-1.7438,2.0001,0;-2.6069,.495,0;3.6217,-4.1794,0;5.2718,-3.6433,0;3.2858,-.5036,0;2.6938,-1.3184,0;-1.735,.995,0;4.2899,-3.4285,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;3.0028,-2.2695,0;.868,1.5079,0;-.8653,-1.507,0;-.8675,.4975,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;3.9809,-2.4774,0;2.3336,-3.0126,0;-3.9127,2.2438,0;5.0655,-5.8161,0;-2.618,3.0001,0;-3.9116,.7444,0;3.5982,-5.5075,0;6.0713,-4.704,0;-1.3123,2.2526,0;-2.607,-.005,0;3.1323,-4.0769,0;5.6075,-3.2728,0;3.7858,-.5036,0;.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;4.3155,-2.1059,0;
Duplicates	CHEMBL5189601
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189601.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189601.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189601.sdf