CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01875_t1 (2112)

Formula C₄H₃N₅O₂

MW 153.1

InChIKey KVGVQTOQSNJTJI-APKMLGDYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.76

logP -1.6655

PSA 107.29

MR 35.1301

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.22561

PM7_Total_Energy_ev -2052.05123

PM7_Electronic_Energy_ev -9388.26549

PM7_Dipole_Debye 3.60701

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.281

PM7_LUMO_Energy_ev -1.239

PM7_COSMO_Area_square_ang 154.51

PM7_COSMO_Volue_cubic_ang 147.37

PM7_Electron_Affinity_ev 1.239

PM7_Ionization_Energy_ev 10.281

PM7_Energy_Gap_ev 9.042

PM7_Global_Hardness_ev 4.521

PM7_Global_Softness_ev 0.22119000221190002

PM7_Chemical_Potential_ev -5.76

PM7_Electronigativity_ev 5.76

PM7_Back_Donation_Energy_ev -1.13025

PM7_Electrophilicity_ev 3.669276708692767

OPENEYE_Name 2,4-dihydrotriazolo[4,5-d]pyrimidine-5,7-dione

SMILES c12c(n[nH]n1)[nH]c(=O)[nH]c2=O

Canonical_SMILES O=c1[nH]c(=O)c2c([nH]1)n[nH]n2

InChI 1/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)/f/h5-6,9H

InChI_3D 1S/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)

AuxInfo 1/1/N:1,2,3,4,8,9,7,5,6,10,11/F:m/rA:14nCCCCNNNNNOOHHH/rB:s1;s1;;d2;s5;d1s6;s2s4;s3s4;d3;d4;s6;s8;s9;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.8258,-1.8263,0;2.4178,-1.0115,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;-.0003,-2.5116,0;-1.3017,-.2592,0;

Duplicates DB01875_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01875_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01875_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01875_t1.sdf

Formula	C₄H₃N₅O₂
MW	153.1
InChIKey	KVGVQTOQSNJTJI-APKMLGDYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.76
logP	-1.6655
PSA	107.29
MR	35.1301
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.22561
PM7_Total_Energy_ev	-2052.05123
PM7_Electronic_Energy_ev	-9388.26549
PM7_Dipole_Debye	3.60701
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.281
PM7_LUMO_Energy_ev	-1.239
PM7_COSMO_Area_square_ang	154.51
PM7_COSMO_Volue_cubic_ang	147.37
PM7_Electron_Affinity_ev	1.239
PM7_Ionization_Energy_ev	10.281
PM7_Energy_Gap_ev	9.042
PM7_Global_Hardness_ev	4.521
PM7_Global_Softness_ev	0.22119000221190002
PM7_Chemical_Potential_ev	-5.76
PM7_Electronigativity_ev	5.76
PM7_Back_Donation_Energy_ev	-1.13025
PM7_Electrophilicity_ev	3.669276708692767
OPENEYE_Name	2,4-dihydrotriazolo[4,5-d]pyrimidine-5,7-dione
SMILES	c12c(n[nH]n1)[nH]c(=O)[nH]c2=O
Canonical_SMILES	O=c1[nH]c(=O)c2c([nH]1)n[nH]n2
InChI	1/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)/f/h5-6,9H
InChI_3D	1S/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)
AuxInfo	1/1/N:1,2,3,4,8,9,7,5,6,10,11/F:m/rA:14nCCCCNNNNNOOHHH/rB:s1;s1;;d2;s5;d1s6;s2s4;s3s4;d3;d4;s6;s8;s9;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.8258,-1.8263,0;2.4178,-1.0115,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;-.0003,-2.5116,0;-1.3017,-.2592,0;
Duplicates	DB01875_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01875_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01875_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01875_t1.sdf