CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00437_t1 (444)

Formula C₅H₄N₄O

MW 136.11

InChIKey OFCNXPDARWKPPY-AUDIXQRPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP -0.3538

PSA 74.43

MR 34.5094

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.58149

PM7_Total_Energy_ev -1707.0833

PM7_Electronic_Energy_ev -7755.46248

PM7_Dipole_Debye 4.08735

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.849

PM7_LUMO_Energy_ev -0.991

PM7_COSMO_Area_square_ang 148.07

PM7_COSMO_Volue_cubic_ang 140.73

PM7_Electron_Affinity_ev 0.991

PM7_Ionization_Energy_ev 9.849

PM7_Energy_Gap_ev 8.858

PM7_Global_Hardness_ev 4.429

PM7_Global_Softness_ev 0.22578460149017837

PM7_Chemical_Potential_ev -5.42

PM7_Electronigativity_ev 5.42

PM7_Back_Donation_Energy_ev -1.10725

PM7_Electrophilicity_ev 3.316369383608038

OPENEYE_Name 1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one

SMILES c1c2c(nc[nH]c2=O)[nH]n1

Canonical_SMILES O=c1[nH]cnc2c1cn[nH]2

InChI 1/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)/f/h7,9H

InChI_3D 1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)

AuxInfo 1/1/N:1,2,3,4,5,7,8,6,9,10/F:m/rA:14nCCCCCNNNNOHHHH/rB:;s1;d3;s3;d1;d2s4;s2s5;s4s6;d5;s1;s2;s8;s9;/rC:1.8258,-.1969,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;1.9803,.2786,0;-1.3007,-1.7643,0;-1.3017,-.2592,0;1.9803,-2.3018,0;

Duplicates DB00437_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00437_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00437_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00437_t1.sdf

Formula	C₅H₄N₄O
MW	136.11
InChIKey	OFCNXPDARWKPPY-AUDIXQRPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	-0.3538
PSA	74.43
MR	34.5094
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.58149
PM7_Total_Energy_ev	-1707.0833
PM7_Electronic_Energy_ev	-7755.46248
PM7_Dipole_Debye	4.08735
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.849
PM7_LUMO_Energy_ev	-0.991
PM7_COSMO_Area_square_ang	148.07
PM7_COSMO_Volue_cubic_ang	140.73
PM7_Electron_Affinity_ev	0.991
PM7_Ionization_Energy_ev	9.849
PM7_Energy_Gap_ev	8.858
PM7_Global_Hardness_ev	4.429
PM7_Global_Softness_ev	0.22578460149017837
PM7_Chemical_Potential_ev	-5.42
PM7_Electronigativity_ev	5.42
PM7_Back_Donation_Energy_ev	-1.10725
PM7_Electrophilicity_ev	3.316369383608038
OPENEYE_Name	1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILES	c1c2c(nc[nH]c2=O)[nH]n1
Canonical_SMILES	O=c1[nH]cnc2c1cn[nH]2
InChI	1/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)/f/h7,9H
InChI_3D	1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
AuxInfo	1/1/N:1,2,3,4,5,7,8,6,9,10/F:m/rA:14nCCCCCNNNNOHHHH/rB:;s1;d3;s3;d1;d2s4;s2s5;s4s6;d5;s1;s2;s8;s9;/rC:1.8258,-.1969,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;1.9803,.2786,0;-1.3007,-1.7643,0;-1.3017,-.2592,0;1.9803,-2.3018,0;
Duplicates	DB00437_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00437_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00437_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00437_t1.sdf