CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190609_t0 (104543)

Formula C₁₇H₁₃N₅O

MW 303.32

InChIKey SNFMWHUWGFNLRO-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

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 3.28

logP 2.9392

PSA 89.59

MR 89.3261

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.41492

PM7_Total_Energy_ev -3486.84108

PM7_Electronic_Energy_ev -24912.77951

PM7_Dipole_Debye 10.68386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev -1.244

PM7_COSMO_Area_square_ang 315

PM7_COSMO_Volue_cubic_ang 341.03

PM7_Electron_Affinity_ev 1.244

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 7.591

PM7_Global_Hardness_ev 3.7955

PM7_Global_Softness_ev 0.26346989856408903

PM7_Chemical_Potential_ev -5.0395

PM7_Electronigativity_ev 5.0395

PM7_Back_Donation_Energy_ev -0.948875

PM7_Electrophilicity_ev 3.345614576472138

OPENEYE_Name 3-amino-2,6-diphenyl-1~{H}-pyrazolo[3,4-d]pyrimidin-4-one

SMILES c1ccc(cc1)c2nc(=O)c-3c(n([nH]c3n2)c4ccccc4)N

Canonical_SMILES O=c1nc(nc2c1c(N)n([nH]2)c1ccccc1)c1ccccc1

InChI 1/C17H13N5O/c18-14-13-16(21-22(14)12-9-5-2-6-10-12)19-15(20-17(13)23)11-7-3-1-4-8-11/h1-10H,18H2,(H,19,20,21,23)/f/h21H

InChI_3D 1S/C17H13N5O/c18-14-13-16(21-22(14)12-9-5-2-6-10-12)19-15(20-17(13)23)11-7-3-1-4-8-11/h1-10H,18H2,(H,19,20,21,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,15,13,16,17,22,19,18,20,21,23/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;d14;s14;s14;d13s17;s13d16;s16;s12s15s20;s15;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s22;/rC:-3.473,-3.0226,0;5.4282,-1.0113,0;-3.4773,-2.0225,0;-2.6077,-3.5239,0;4.9308,-1.8789,0;4.9306,-.1439,0;-2.6075,-1.5187,0;-1.7378,-3.02,0;3.9256,-1.8789,0;3.9254,-.1439,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;-.868,-1.5137,0;.868,-.5079,0;1.8258,-.1969,0;.868,-1.515,0;;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;2.4178,-1.0115,0;2.1348,.7541,0;0,1,0;-3.9056,-3.2732,0;5.9282,-1.0113,0;-3.911,-1.7738,0;-2.6077,-4.0239,0;5.1814,-2.3115,0;5.1813,.2888,0;-2.6096,-1.0187,0;-1.3052,-3.2707,0;3.6769,-2.3127,0;3.6767,.2898,0;1.9803,-2.3018,0;1.8003,1.1257,0;2.6239,.8581,0;

Duplicates ChEBI190609_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190609_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190609_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190609_t0.sdf

Formula	C₁₇H₁₃N₅O
MW	303.32
InChIKey	SNFMWHUWGFNLRO-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
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	3.28
logP	2.9392
PSA	89.59
MR	89.3261
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.41492
PM7_Total_Energy_ev	-3486.84108
PM7_Electronic_Energy_ev	-24912.77951
PM7_Dipole_Debye	10.68386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	-1.244
PM7_COSMO_Area_square_ang	315
PM7_COSMO_Volue_cubic_ang	341.03
PM7_Electron_Affinity_ev	1.244
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	7.591
PM7_Global_Hardness_ev	3.7955
PM7_Global_Softness_ev	0.26346989856408903
PM7_Chemical_Potential_ev	-5.0395
PM7_Electronigativity_ev	5.0395
PM7_Back_Donation_Energy_ev	-0.948875
PM7_Electrophilicity_ev	3.345614576472138
OPENEYE_Name	3-amino-2,6-diphenyl-1~{H}-pyrazolo[3,4-d]pyrimidin-4-one
SMILES	c1ccc(cc1)c2nc(=O)c-3c(n([nH]c3n2)c4ccccc4)N
Canonical_SMILES	O=c1nc(nc2c1c(N)n([nH]2)c1ccccc1)c1ccccc1
InChI	1/C17H13N5O/c18-14-13-16(21-22(14)12-9-5-2-6-10-12)19-15(20-17(13)23)11-7-3-1-4-8-11/h1-10H,18H2,(H,19,20,21,23)/f/h21H
InChI_3D	1S/C17H13N5O/c18-14-13-16(21-22(14)12-9-5-2-6-10-12)19-15(20-17(13)23)11-7-3-1-4-8-11/h1-10H,18H2,(H,19,20,21,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,15,13,16,17,22,19,18,20,21,23/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;d14;s14;s14;d13s17;s13d16;s16;s12s15s20;s15;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s22;/rC:-3.473,-3.0226,0;5.4282,-1.0113,0;-3.4773,-2.0225,0;-2.6077,-3.5239,0;4.9308,-1.8789,0;4.9306,-.1439,0;-2.6075,-1.5187,0;-1.7378,-3.02,0;3.9256,-1.8789,0;3.9254,-.1439,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;-.868,-1.5137,0;.868,-.5079,0;1.8258,-.1969,0;.868,-1.515,0;;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;2.4178,-1.0115,0;2.1348,.7541,0;0,1,0;-3.9056,-3.2732,0;5.9282,-1.0113,0;-3.911,-1.7738,0;-2.6077,-4.0239,0;5.1814,-2.3115,0;5.1813,.2888,0;-2.6096,-1.0187,0;-1.3052,-3.2707,0;3.6769,-2.3127,0;3.6767,.2898,0;1.9803,-2.3018,0;1.8003,1.1257,0;2.6239,.8581,0;
Duplicates	ChEBI190609_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190609_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190609_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190609_t0.sdf