CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04095 (4392)

Formula C₆H₅N₃O

MW 135.13

InChIKey UWMXUDUWVFWJPX-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.05

logP 0.2512

PSA 61.54

MR 36.7144

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.25079

PM7_Total_Energy_ev -1657.85259

PM7_Electronic_Energy_ev -7700.27631

PM7_Dipole_Debye 0.6232

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.318

PM7_LUMO_Energy_ev -0.358

PM7_COSMO_Area_square_ang 151.71

PM7_COSMO_Volue_cubic_ang 145.93

PM7_Electron_Affinity_ev 0.358

PM7_Ionization_Energy_ev 9.318

PM7_Energy_Gap_ev 8.96

PM7_Global_Hardness_ev 4.48

PM7_Global_Softness_ev 0.22321428571428573

PM7_Chemical_Potential_ev -4.838

PM7_Electronigativity_ev 4.838

PM7_Back_Donation_Energy_ev -1.12

PM7_Electrophilicity_ev 2.612304017857143

OPENEYE_Name 3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

SMILES c1c[nH]c2c1nc[nH]c2=O

Canonical_SMILES O=c1[nH]cnc2c1[nH]cc2

InChI 1/C6H5N3O/c10-6-5-4(1-2-7-5)8-3-9-6/h1-3,7H,(H,8,9,10)/f/h9H

InChI_3D 1S/C6H5N3O/c10-6-5-4(1-2-7-5)8-3-9-6/h1-3,7H,(H,8,9,10)

AuxInfo 1/1/N:1,2,5,3,4,6,8,7,9,10/F:m/rA:15nCCCCCCNNNOHHHHH/rB:d1;s1;d3;;s4;s3d5;s2s4;s5s6;d6;s1;s2;s5;s8;s9;/rC:;.592,.8148,0;-.9578,.3113,0;-.9578,1.3184,0;-2.6938,.3126,0;-1.8258,1.8263,0;-1.8258,-.1853,0;0,1.6294,0;-2.6938,1.3184,0;-1.8258,2.8263,0;.1545,-.4755,0;1.092,.8148,0;-3.1265,.062,0;.1545,2.1049,0;-3.1275,1.5671,0;

Duplicates DB04095

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04095.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04095.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04095.sdf

Formula	C₆H₅N₃O
MW	135.13
InChIKey	UWMXUDUWVFWJPX-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.05
logP	0.2512
PSA	61.54
MR	36.7144
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.25079
PM7_Total_Energy_ev	-1657.85259
PM7_Electronic_Energy_ev	-7700.27631
PM7_Dipole_Debye	0.6232
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.318
PM7_LUMO_Energy_ev	-0.358
PM7_COSMO_Area_square_ang	151.71
PM7_COSMO_Volue_cubic_ang	145.93
PM7_Electron_Affinity_ev	0.358
PM7_Ionization_Energy_ev	9.318
PM7_Energy_Gap_ev	8.96
PM7_Global_Hardness_ev	4.48
PM7_Global_Softness_ev	0.22321428571428573
PM7_Chemical_Potential_ev	-4.838
PM7_Electronigativity_ev	4.838
PM7_Back_Donation_Energy_ev	-1.12
PM7_Electrophilicity_ev	2.612304017857143
OPENEYE_Name	3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILES	c1c[nH]c2c1nc[nH]c2=O
Canonical_SMILES	O=c1[nH]cnc2c1[nH]cc2
InChI	1/C6H5N3O/c10-6-5-4(1-2-7-5)8-3-9-6/h1-3,7H,(H,8,9,10)/f/h9H
InChI_3D	1S/C6H5N3O/c10-6-5-4(1-2-7-5)8-3-9-6/h1-3,7H,(H,8,9,10)
AuxInfo	1/1/N:1,2,5,3,4,6,8,7,9,10/F:m/rA:15nCCCCCCNNNOHHHHH/rB:d1;s1;d3;;s4;s3d5;s2s4;s5s6;d6;s1;s2;s5;s8;s9;/rC:;.592,.8148,0;-.9578,.3113,0;-.9578,1.3184,0;-2.6938,.3126,0;-1.8258,1.8263,0;-1.8258,-.1853,0;0,1.6294,0;-2.6938,1.3184,0;-1.8258,2.8263,0;.1545,-.4755,0;1.092,.8148,0;-3.1265,.062,0;.1545,2.1049,0;-3.1275,1.5671,0;
Duplicates	DB04095
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04095.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04095.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04095.sdf