CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01667_t0 (1904)

Formula C₄H₄N₆O

MW 152.12

InChIKey LPXQRXLUHJKZIE-KWTJFRSUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.66

logP -0.7954

PSA 113.34

MR 36.7088

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.99604

PM7_Total_Energy_ev -1956.14932

PM7_Electronic_Energy_ev -9261.80541

PM7_Dipole_Debye 8.72881

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.608

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 158.11

PM7_COSMO_Volue_cubic_ang 151.19

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 9.608

PM7_Energy_Gap_ev 8.82

PM7_Global_Hardness_ev 4.41

PM7_Global_Softness_ev 0.22675736961451248

PM7_Chemical_Potential_ev -5.198

PM7_Electronigativity_ev 5.198

PM7_Back_Donation_Energy_ev -1.1025

PM7_Electrophilicity_ev 3.063401814058957

OPENEYE_Name 5-amino-3,6-dihydrotriazolo[4,5-d]pyrimidin-7-one

SMILES c12c(nc([nH]c1=O)N)[nH]nn2

Canonical_SMILES Nc1[nH]c(=O)c2c(n1)[nH]nn2

InChI 1/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)/f/h7,9H,5H2

InChI_3D 1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)

AuxInfo 1/1/N:1,2,3,4,10,7,9,5,8,6,11/F:m/rA:15nCCCCNNNNNNOHHHH/rB:d1;s1;;s1;d5;s2d4;s2s6;s3s4;s4;d3;s8;s9;s10;s10;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.8258,-.1969,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;1.9803,-2.3018,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates DB01667_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01667_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01667_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01667_t0.sdf

Formula	C₄H₄N₆O
MW	152.12
InChIKey	LPXQRXLUHJKZIE-KWTJFRSUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.66
logP	-0.7954
PSA	113.34
MR	36.7088
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.99604
PM7_Total_Energy_ev	-1956.14932
PM7_Electronic_Energy_ev	-9261.80541
PM7_Dipole_Debye	8.72881
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.608
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	158.11
PM7_COSMO_Volue_cubic_ang	151.19
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	9.608
PM7_Energy_Gap_ev	8.82
PM7_Global_Hardness_ev	4.41
PM7_Global_Softness_ev	0.22675736961451248
PM7_Chemical_Potential_ev	-5.198
PM7_Electronigativity_ev	5.198
PM7_Back_Donation_Energy_ev	-1.1025
PM7_Electrophilicity_ev	3.063401814058957
OPENEYE_Name	5-amino-3,6-dihydrotriazolo[4,5-d]pyrimidin-7-one
SMILES	c12c(nc([nH]c1=O)N)[nH]nn2
Canonical_SMILES	Nc1[nH]c(=O)c2c(n1)[nH]nn2
InChI	1/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)/f/h7,9H,5H2
InChI_3D	1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)
AuxInfo	1/1/N:1,2,3,4,10,7,9,5,8,6,11/F:m/rA:15nCCCCNNNNNNOHHHH/rB:d1;s1;;s1;d5;s2d4;s2s6;s3s4;s4;d3;s8;s9;s10;s10;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.8258,-.1969,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;1.9803,-2.3018,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	DB01667_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01667_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01667_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01667_t0.sdf