CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03153_t1 (3428)

Formula C₅H₄N₄O

MW 136.11

InChIKey JFZSDNLQDTYVEE-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

logP -0.3538

PSA 74.43

MR 34.5094

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.63107

PM7_Total_Energy_ev -1706.90596

PM7_Electronic_Energy_ev -7766.04502

PM7_Dipole_Debye 2.53656

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.708

PM7_LUMO_Energy_ev -0.846

PM7_COSMO_Area_square_ang 147.84

PM7_COSMO_Volue_cubic_ang 141.26

PM7_Electron_Affinity_ev 0.846

PM7_Ionization_Energy_ev 9.708

PM7_Energy_Gap_ev 8.862

PM7_Global_Hardness_ev 4.431

PM7_Global_Softness_ev 0.22568269013766645

PM7_Chemical_Potential_ev -5.277

PM7_Electronigativity_ev 5.277

PM7_Back_Donation_Energy_ev -1.10775

PM7_Electrophilicity_ev 3.142262356127285

OPENEYE_Name 1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one

SMILES c1nc2c(c(=O)[nH]1)[nH]nc2

Canonical_SMILES O=c1[nH]cnc2c1[nH]nc2

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

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

AuxInfo 1/1/N:5,1,3,2,4,6,7,9,8,10/F:m/rA:14nCCCCCNNNNOHHHH/rB:;d2;s2;s3;d1s3;s1s4;s2;d5s8;d4;s1;s5;s7;s8;/rC:-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;2.4178,-1.0115,0;0,1,0;-1.3007,-1.7643,0;1.9803,-2.3018,0;-1.3017,-.2592,0;1.9803,.2786,0;

Duplicates DB03153_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03153_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03153_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03153_t1.sdf

Formula	C₅H₄N₄O
MW	136.11
InChIKey	JFZSDNLQDTYVEE-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
logP	-0.3538
PSA	74.43
MR	34.5094
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.63107
PM7_Total_Energy_ev	-1706.90596
PM7_Electronic_Energy_ev	-7766.04502
PM7_Dipole_Debye	2.53656
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.708
PM7_LUMO_Energy_ev	-0.846
PM7_COSMO_Area_square_ang	147.84
PM7_COSMO_Volue_cubic_ang	141.26
PM7_Electron_Affinity_ev	0.846
PM7_Ionization_Energy_ev	9.708
PM7_Energy_Gap_ev	8.862
PM7_Global_Hardness_ev	4.431
PM7_Global_Softness_ev	0.22568269013766645
PM7_Chemical_Potential_ev	-5.277
PM7_Electronigativity_ev	5.277
PM7_Back_Donation_Energy_ev	-1.10775
PM7_Electrophilicity_ev	3.142262356127285
OPENEYE_Name	1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one
SMILES	c1nc2c(c(=O)[nH]1)[nH]nc2
Canonical_SMILES	O=c1[nH]cnc2c1[nH]nc2
InChI	1/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h1-2H,(H,8,9)(H,6,7,10)/f/h7,9H
InChI_3D	1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h1-2H,(H,8,9)(H,6,7,10)
AuxInfo	1/1/N:5,1,3,2,4,6,7,9,8,10/F:m/rA:14nCCCCCNNNNOHHHH/rB:;d2;s2;s3;d1s3;s1s4;s2;d5s8;d4;s1;s5;s7;s8;/rC:-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;2.4178,-1.0115,0;0,1,0;-1.3007,-1.7643,0;1.9803,-2.3018,0;-1.3017,-.2592,0;1.9803,.2786,0;
Duplicates	DB03153_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03153_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03153_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03153_t1.sdf