CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183352 (98164)

Formula C₂₀H₁₇N₃O

MW 315.37

InChIKey LUIUYGXMWCAILW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 3.7932

PSA 39.82

MR 96.599

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.90867

PM7_Total_Energy_ev -3538.0285

PM7_Electronic_Energy_ev -27557.4328

PM7_Dipole_Debye 7.36182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.002

PM7_LUMO_Energy_ev -0.827

PM7_COSMO_Area_square_ang 331.29

PM7_COSMO_Volue_cubic_ang 376.16

PM7_Electron_Affinity_ev 0.827

PM7_Ionization_Energy_ev 8.002

PM7_Energy_Gap_ev 7.175

PM7_Global_Hardness_ev 3.5875

PM7_Global_Softness_ev 0.2787456445993031

PM7_Chemical_Potential_ev -4.4145

PM7_Electronigativity_ev 4.4145

PM7_Back_Donation_Energy_ev -0.896875

PM7_Electrophilicity_ev 2.7160711149825785

OPENEYE_Name 4,6-dimethyl-2,7-diphenyl-pyrazolo[3,4-b]pyridin-3-one

SMILES c1ccc(cc1)n2c(cc(c-3c(=O)n(nc23)c4ccccc4)C)C

Canonical_SMILES Cc1cc(C)c2c(n1c1ccccc1)nn(c2=O)c1ccccc1

InChI 1/C20H17N3O/c1-14-13-15(2)22(16-9-5-3-6-10-16)19-18(14)20(24)23(21-19)17-11-7-4-8-12-17/h3-13H,1-2H3

InChI_3D 1S/C20H17N3O/c1-14-13-15(2)22(16-9-5-3-6-10-16)19-18(14)20(24)23(21-19)17-11-7-4-8-12-17/h3-13H,1-2H3

AuxInfo 1/0/N:19,20,1,2,3,4,5,6,7,8,9,10,13,15,16,11,12,14,17,18,21,22,23,24/E:(5,6)(7,8)(9,10)(11,12)/rA:41nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13d14;d13;s14;s14;s15;s16;d17;s11s16s17;s12s18s21;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s19;s19;s19;s20;s20;s20;/rC:.8659,-5.2641,0;6.2962,-.5034,0;-.0013,-4.7661,0;1.7337,-4.7671,0;5.7988,-1.371,0;5.7987,.364,0;-.0008,-3.7609,0;1.7342,-3.7619,0;4.7936,-1.371,0;4.7935,.364,0;.867,-3.2537,0;4.2858,-.5035,0;;1.736,0,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;2.6938,.311,0;.868,1.5079,0;-.8653,-1.507,0;2.6938,-1.3184,0;.868,-1.5037,0;3.2858,-.5036,0;3.0029,1.262,0;.8656,-5.7641,0;6.7962,-.5034,0;-.4341,-5.0165,0;2.1662,-5.018,0;6.0494,-1.8036,0;6.0493,.7967,0;-.4344,-3.5119,0;2.1681,-3.5134,0;4.5449,-1.8048,0;4.5447,.7977,0;-.4337,.2487,0;.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;

Duplicates ChEBI183352

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183352.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183352.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183352.sdf

Formula	C₂₀H₁₇N₃O
MW	315.37
InChIKey	LUIUYGXMWCAILW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	3.7932
PSA	39.82
MR	96.599
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.90867
PM7_Total_Energy_ev	-3538.0285
PM7_Electronic_Energy_ev	-27557.4328
PM7_Dipole_Debye	7.36182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.002
PM7_LUMO_Energy_ev	-0.827
PM7_COSMO_Area_square_ang	331.29
PM7_COSMO_Volue_cubic_ang	376.16
PM7_Electron_Affinity_ev	0.827
PM7_Ionization_Energy_ev	8.002
PM7_Energy_Gap_ev	7.175
PM7_Global_Hardness_ev	3.5875
PM7_Global_Softness_ev	0.2787456445993031
PM7_Chemical_Potential_ev	-4.4145
PM7_Electronigativity_ev	4.4145
PM7_Back_Donation_Energy_ev	-0.896875
PM7_Electrophilicity_ev	2.7160711149825785
OPENEYE_Name	4,6-dimethyl-2,7-diphenyl-pyrazolo[3,4-b]pyridin-3-one
SMILES	c1ccc(cc1)n2c(cc(c-3c(=O)n(nc23)c4ccccc4)C)C
Canonical_SMILES	Cc1cc(C)c2c(n1c1ccccc1)nn(c2=O)c1ccccc1
InChI	1/C20H17N3O/c1-14-13-15(2)22(16-9-5-3-6-10-16)19-18(14)20(24)23(21-19)17-11-7-4-8-12-17/h3-13H,1-2H3
InChI_3D	1S/C20H17N3O/c1-14-13-15(2)22(16-9-5-3-6-10-16)19-18(14)20(24)23(21-19)17-11-7-4-8-12-17/h3-13H,1-2H3
AuxInfo	1/0/N:19,20,1,2,3,4,5,6,7,8,9,10,13,15,16,11,12,14,17,18,21,22,23,24/E:(5,6)(7,8)(9,10)(11,12)/rA:41nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13d14;d13;s14;s14;s15;s16;d17;s11s16s17;s12s18s21;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s19;s19;s19;s20;s20;s20;/rC:.8659,-5.2641,0;6.2962,-.5034,0;-.0013,-4.7661,0;1.7337,-4.7671,0;5.7988,-1.371,0;5.7987,.364,0;-.0008,-3.7609,0;1.7342,-3.7619,0;4.7936,-1.371,0;4.7935,.364,0;.867,-3.2537,0;4.2858,-.5035,0;;1.736,0,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;2.6938,.311,0;.868,1.5079,0;-.8653,-1.507,0;2.6938,-1.3184,0;.868,-1.5037,0;3.2858,-.5036,0;3.0029,1.262,0;.8656,-5.7641,0;6.7962,-.5034,0;-.4341,-5.0165,0;2.1662,-5.018,0;6.0494,-1.8036,0;6.0493,.7967,0;-.4344,-3.5119,0;2.1681,-3.5134,0;4.5449,-1.8048,0;4.5447,.7977,0;-.4337,.2487,0;.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;
Duplicates	ChEBI183352
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183352.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183352.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183352.sdf