CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191362_s0_p7_t0 (2533676)

Formula C₁₃H₁₅N₄O₂

MW 259.29

InChIKey LBKOHTSPWSPGNE-VPIOABMSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 1.1612

PSA 89.07

MR 78.3651

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 232.0025

PM7_Total_Energy_ev -3096.59856

PM7_Electronic_Energy_ev -20214.04222

PM7_Dipole_Debye 12.90613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.486

PM7_LUMO_Energy_ev -7.972

PM7_COSMO_Area_square_ang 273.62

PM7_COSMO_Volue_cubic_ang 293.74

PM7_Electron_Affinity_ev 7.972

PM7_Ionization_Energy_ev 11.486

PM7_Energy_Gap_ev 3.514

PM7_Global_Hardness_ev 1.757

PM7_Global_Softness_ev 0.5691519635742743

PM7_Chemical_Potential_ev -9.729

PM7_Electronigativity_ev 9.729

PM7_Back_Donation_Energy_ev -0.43925

PM7_Electrophilicity_ev 26.936095902105862

OPENEYE_Name (5~{R})-3-amino-5-(4-methoxyphenyl)-5,7-dihydro-4~{H}-pyrazolo[3,4-b]pyridin-3-ylium-6-one

SMILES c1cc(ccc1C2C(=O)NC3=C(C2)[C+](N=N3)N)OC

Canonical_SMILES COc1ccc(cc1)[C@H]1CC2=C(NC1=O)N=N[C@@H]2N

InChI 1/C13H12N4O2/c1-19-8-4-2-7(3-5-8)9-6-10-11(14)16-17-12(10)15-13(9)18/h2-5,9H,6,14H2,1H3/p+1/fC13H13N4O2/h15H/q+1

InChI_3D 1S/C13H14N4O2/c1-19-8-4-2-7(3-5-8)9-6-10-11(14)16-17-12(10)15-13(9)18/h2-5,9,11H,6,14H2,1H3,(H,15,18)/t9-,11+/m1/s1

AuxInfo 1/5/N:13,1,2,3,4,11,5,6,12,7,10,8,9,17,15,16,14,18,19/E:(2,3)(4,5)/F:m/E:m/CRV:11+1,18-1/rA:32cCCCCCCCCCC+CCCNNNNOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7;s7;s5s9s11;;s8;s8s9;s10d14;s10;d9;s6s13;s1;s2;s3;s4;s11;s11;s12;s13;s13;s13;s15;s17;s17;/rC:.0371,3.4146,0;-1.5909,2.8149,0;-.3103,4.3579,0;-1.9384,3.7581,0;-.6049,2.6479,0;-1.2998,4.5344,0;1.736,1.0058,0;1.736,-.0013,0;;2.6938,1.3168,0;.868,1.5137,0;0,1.0058,0;-1.0057,6.2413,0;2.6938,-.3126,0;.868,-.4979,0;3.2858,.5022,0;3.0029,2.2678,0;-.8653,-.5012,0;-1.6455,5.4728,0;.5298,3.329,0;-1.9103,2.4302,0;.0107,4.7412,0;-2.4314,3.8416,0;.5459,1.8961,0;1.1901,1.8961,0;-.4922,.918,0;-.6214,5.9214,0;-1.39,6.5612,0;-.6858,6.6256,0;.8677,-.9979,0;2.6683,2.6394,0;3.4919,2.3718,0;

Duplicates CHEMBL5191362_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191362_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191362_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191362_s0_p7_t0.sdf

Formula	C₁₃H₁₅N₄O₂
MW	259.29
InChIKey	LBKOHTSPWSPGNE-VPIOABMSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	1.1612
PSA	89.07
MR	78.3651
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	232.0025
PM7_Total_Energy_ev	-3096.59856
PM7_Electronic_Energy_ev	-20214.04222
PM7_Dipole_Debye	12.90613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.486
PM7_LUMO_Energy_ev	-7.972
PM7_COSMO_Area_square_ang	273.62
PM7_COSMO_Volue_cubic_ang	293.74
PM7_Electron_Affinity_ev	7.972
PM7_Ionization_Energy_ev	11.486
PM7_Energy_Gap_ev	3.514
PM7_Global_Hardness_ev	1.757
PM7_Global_Softness_ev	0.5691519635742743
PM7_Chemical_Potential_ev	-9.729
PM7_Electronigativity_ev	9.729
PM7_Back_Donation_Energy_ev	-0.43925
PM7_Electrophilicity_ev	26.936095902105862
OPENEYE_Name	(5~{R})-3-amino-5-(4-methoxyphenyl)-5,7-dihydro-4~{H}-pyrazolo[3,4-b]pyridin-3-ylium-6-one
SMILES	c1cc(ccc1C2C(=O)NC3=C(C2)[C+](N=N3)N)OC
Canonical_SMILES	COc1ccc(cc1)[C@H]1CC2=C(NC1=O)N=N[C@@H]2N
InChI	1/C13H12N4O2/c1-19-8-4-2-7(3-5-8)9-6-10-11(14)16-17-12(10)15-13(9)18/h2-5,9H,6,14H2,1H3/p+1/fC13H13N4O2/h15H/q+1
InChI_3D	1S/C13H14N4O2/c1-19-8-4-2-7(3-5-8)9-6-10-11(14)16-17-12(10)15-13(9)18/h2-5,9,11H,6,14H2,1H3,(H,15,18)/t9-,11+/m1/s1
AuxInfo	1/5/N:13,1,2,3,4,11,5,6,12,7,10,8,9,17,15,16,14,18,19/E:(2,3)(4,5)/F:m/E:m/CRV:11+1,18-1/rA:32cCCCCCCCCCC+CCCNNNNOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7;s7;s5s9s11;;s8;s8s9;s10d14;s10;d9;s6s13;s1;s2;s3;s4;s11;s11;s12;s13;s13;s13;s15;s17;s17;/rC:.0371,3.4146,0;-1.5909,2.8149,0;-.3103,4.3579,0;-1.9384,3.7581,0;-.6049,2.6479,0;-1.2998,4.5344,0;1.736,1.0058,0;1.736,-.0013,0;;2.6938,1.3168,0;.868,1.5137,0;0,1.0058,0;-1.0057,6.2413,0;2.6938,-.3126,0;.868,-.4979,0;3.2858,.5022,0;3.0029,2.2678,0;-.8653,-.5012,0;-1.6455,5.4728,0;.5298,3.329,0;-1.9103,2.4302,0;.0107,4.7412,0;-2.4314,3.8416,0;.5459,1.8961,0;1.1901,1.8961,0;-.4922,.918,0;-.6214,5.9214,0;-1.39,6.5612,0;-.6858,6.6256,0;.8677,-.9979,0;2.6683,2.6394,0;3.4919,2.3718,0;
Duplicates	CHEMBL5191362_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191362_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191362_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191362_s0_p7_t0.sdf