CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192510 (2534897)

Formula C₂₀H₁₈N₄O

MW 330.39

InChIKey QBANENJDMOUUJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.2455

PSA 52.31

MR 97.76

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.51799

PM7_Total_Energy_ev -3737.45446

PM7_Electronic_Energy_ev -27715.03333

PM7_Dipole_Debye 7.9036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev -1.006

PM7_COSMO_Area_square_ang 361.53

PM7_COSMO_Volue_cubic_ang 395.55

PM7_Electron_Affinity_ev 1.006

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -5.0055

PM7_Electronigativity_ev 5.0055

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 3.13227031503938

OPENEYE_Name 6-(4-isopropoxyphenyl)-3-(4-pyridyl)pyrazolo[1,5-a]pyrimidine

SMILES c1cc(ccc1c2cn3c(c(cn3)c4ccncc4)nc2)OC(C)C

Canonical_SMILES CC(Oc1ccc(cc1)c1cnc2n(c1)ncc2c1ccncc1)C

InChI 1/C20H18N4O/c1-14(2)25-18-5-3-15(4-6-18)17-11-22-20-19(12-23-24(20)13-17)16-7-9-21-10-8-16/h3-14H,1-2H3

InChI_3D 1S/C20H18N4O/c1-14(2)25-18-5-3-15(4-6-18)17-11-22-20-19(12-23-24(20)13-17)16-7-9-21-10-8-16/h3-14H,1-2H3

AuxInfo 1/0/N:18,19,1,2,3,4,5,6,7,8,16,9,15,20,12,10,17,13,11,14,21,23,22,24,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s5d6;s9s10;s1d2;s3d4;d11;;;s12d15s16;;;s18s19;s7d8;d9;s14d16;s14s15s22;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s18;s18;s18;s19;s19;s19;s20;/rC:-.8675,2.5033,0;-1.7306,.9982,0;-1.7395,3.0034,0;-2.6026,1.4983,0;3.9815,-1.4688,0;2.3314,-2.0049,0;4.2921,-2.4248,0;2.642,-2.9609,0;3.2858,.5022,0;3.0028,-1.2637,0;2.6938,-.3126,0;-.8675,1.5033,0;-2.6115,2.5034,0;1.736,-.0013,0;.868,1.5137,0;;0,1.0058,0;-4.4818,3.998,0;-2.4818,4.0038,0;-3.4818,4.0009,0;3.6239,-3.1757,0;2.6938,1.3168,0;.868,-.4979,0;1.736,1.0058,0;-3.4789,3.0009,0;-.4348,2.7539,0;-1.7284,.4982,0;-1.7395,3.5034,0;-3.0341,1.2458,0;4.3156,-1.0968,0;1.8425,-1.9002,0;4.7815,-2.5274,0;2.3063,-3.3314,0;3.7858,.5022,0;.868,2.0137,0;-.4327,-.2506,0;-4.4833,4.498,0;-4.4804,3.498,0;-4.9818,3.9965,0;-2.4804,3.5038,0;-2.4833,4.5038,0;-1.9818,4.0052,0;-3.4833,4.5009,0;

Duplicates CHEMBL5192510

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192510.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192510.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192510.sdf

Formula	C₂₀H₁₈N₄O
MW	330.39
InChIKey	QBANENJDMOUUJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.2455
PSA	52.31
MR	97.76
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.51799
PM7_Total_Energy_ev	-3737.45446
PM7_Electronic_Energy_ev	-27715.03333
PM7_Dipole_Debye	7.9036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	-1.006
PM7_COSMO_Area_square_ang	361.53
PM7_COSMO_Volue_cubic_ang	395.55
PM7_Electron_Affinity_ev	1.006
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-5.0055
PM7_Electronigativity_ev	5.0055
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	3.13227031503938
OPENEYE_Name	6-(4-isopropoxyphenyl)-3-(4-pyridyl)pyrazolo[1,5-a]pyrimidine
SMILES	c1cc(ccc1c2cn3c(c(cn3)c4ccncc4)nc2)OC(C)C
Canonical_SMILES	CC(Oc1ccc(cc1)c1cnc2n(c1)ncc2c1ccncc1)C
InChI	1/C20H18N4O/c1-14(2)25-18-5-3-15(4-6-18)17-11-22-20-19(12-23-24(20)13-17)16-7-9-21-10-8-16/h3-14H,1-2H3
InChI_3D	1S/C20H18N4O/c1-14(2)25-18-5-3-15(4-6-18)17-11-22-20-19(12-23-24(20)13-17)16-7-9-21-10-8-16/h3-14H,1-2H3
AuxInfo	1/0/N:18,19,1,2,3,4,5,6,7,8,16,9,15,20,12,10,17,13,11,14,21,23,22,24,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s5d6;s9s10;s1d2;s3d4;d11;;;s12d15s16;;;s18s19;s7d8;d9;s14d16;s14s15s22;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s18;s18;s18;s19;s19;s19;s20;/rC:-.8675,2.5033,0;-1.7306,.9982,0;-1.7395,3.0034,0;-2.6026,1.4983,0;3.9815,-1.4688,0;2.3314,-2.0049,0;4.2921,-2.4248,0;2.642,-2.9609,0;3.2858,.5022,0;3.0028,-1.2637,0;2.6938,-.3126,0;-.8675,1.5033,0;-2.6115,2.5034,0;1.736,-.0013,0;.868,1.5137,0;;0,1.0058,0;-4.4818,3.998,0;-2.4818,4.0038,0;-3.4818,4.0009,0;3.6239,-3.1757,0;2.6938,1.3168,0;.868,-.4979,0;1.736,1.0058,0;-3.4789,3.0009,0;-.4348,2.7539,0;-1.7284,.4982,0;-1.7395,3.5034,0;-3.0341,1.2458,0;4.3156,-1.0968,0;1.8425,-1.9002,0;4.7815,-2.5274,0;2.3063,-3.3314,0;3.7858,.5022,0;.868,2.0137,0;-.4327,-.2506,0;-4.4833,4.498,0;-4.4804,3.498,0;-4.9818,3.9965,0;-2.4804,3.5038,0;-2.4833,4.5038,0;-1.9818,4.0052,0;-3.4833,4.5009,0;
Duplicates	CHEMBL5192510
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192510.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192510.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192510.sdf