CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02568_t1 (2845)

Formula C₁₂H₁₁N₅O

MW 241.25

InChIKey DOHVAKFYAHLCJP-IHUULYKJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 1.4004

PSA 100.45

MR 68.3668

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.15391

PM7_Total_Energy_ev -2848.1415

PM7_Electronic_Energy_ev -18322.05349

PM7_Dipole_Debye 4.56068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.713

PM7_LUMO_Energy_ev -0.147

PM7_COSMO_Area_square_ang 254.3

PM7_COSMO_Volue_cubic_ang 273.45

PM7_Electron_Affinity_ev 0.147

PM7_Ionization_Energy_ev 8.713

PM7_Energy_Gap_ev 8.566

PM7_Global_Hardness_ev 4.283

PM7_Global_Softness_ev 0.23348120476301656

PM7_Chemical_Potential_ev -4.43

PM7_Electronigativity_ev 4.43

PM7_Back_Donation_Energy_ev -1.07075

PM7_Electrophilicity_ev 2.291022647676862

OPENEYE_Name 2-amino-7-(3-pyridylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

SMILES c1cc(cnc1)Cc2c[nH]c3c2nc([nH]c3=O)N

Canonical_SMILES Nc1nc2c(c[nH]c2c(=O)[nH]1)Cc1cccnc1

InChI 1/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18)/f/h17H,13H2

InChI_3D 1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18)

AuxInfo 1/1/N:1,2,3,12,4,5,6,7,8,9,10,11,17,13,15,16,14,18/F:m/rA:29nCCCCCCCCCCCCNNNNNOHHHHHHHHHHH/rB:d1;s1;;;s2d4;d5;s7;d8;s9;;s6s7;d3s4;s10s11;s5s9;s8d11;s11;d10;s1;s2;s3;s4;s5;s12;s12;s14;s15;s17;s17;/rC:1.9089,-3.0613,0;1.5958,-2.1115,0;1.2374,-3.8092,0;-.0536,-2.6501,0;.592,.8148,0;.6179,-1.9021,0;;-.9578,.3113,0;-.9578,1.3184,0;-1.8258,1.8263,0;-2.6938,.3126,0;.309,-.9511,0;.2527,-3.6074,0;-2.6938,1.3184,0;0,1.6294,0;-1.8258,-.1853,0;-3.5591,-.1886,0;-1.8258,2.8263,0;2.3983,-3.1638,0;1.9299,-1.7395,0;1.3939,-4.2841,0;-.5425,-2.5454,0;1.092,.8148,0;-.1666,-1.1056,0;.7845,-.7966,0;-3.1275,1.5671,0;.1545,2.1049,0;-3.5584,-.6886,0;-3.9925,.0608,0;

Duplicates DB02568_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02568_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02568_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02568_t1.sdf

Formula	C₁₂H₁₁N₅O
MW	241.25
InChIKey	DOHVAKFYAHLCJP-IHUULYKJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	1.4004
PSA	100.45
MR	68.3668
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.15391
PM7_Total_Energy_ev	-2848.1415
PM7_Electronic_Energy_ev	-18322.05349
PM7_Dipole_Debye	4.56068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.713
PM7_LUMO_Energy_ev	-0.147
PM7_COSMO_Area_square_ang	254.3
PM7_COSMO_Volue_cubic_ang	273.45
PM7_Electron_Affinity_ev	0.147
PM7_Ionization_Energy_ev	8.713
PM7_Energy_Gap_ev	8.566
PM7_Global_Hardness_ev	4.283
PM7_Global_Softness_ev	0.23348120476301656
PM7_Chemical_Potential_ev	-4.43
PM7_Electronigativity_ev	4.43
PM7_Back_Donation_Energy_ev	-1.07075
PM7_Electrophilicity_ev	2.291022647676862
OPENEYE_Name	2-amino-7-(3-pyridylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILES	c1cc(cnc1)Cc2c[nH]c3c2nc([nH]c3=O)N
Canonical_SMILES	Nc1nc2c(c[nH]c2c(=O)[nH]1)Cc1cccnc1
InChI	1/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18)/f/h17H,13H2
InChI_3D	1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18)
AuxInfo	1/1/N:1,2,3,12,4,5,6,7,8,9,10,11,17,13,15,16,14,18/F:m/rA:29nCCCCCCCCCCCCNNNNNOHHHHHHHHHHH/rB:d1;s1;;;s2d4;d5;s7;d8;s9;;s6s7;d3s4;s10s11;s5s9;s8d11;s11;d10;s1;s2;s3;s4;s5;s12;s12;s14;s15;s17;s17;/rC:1.9089,-3.0613,0;1.5958,-2.1115,0;1.2374,-3.8092,0;-.0536,-2.6501,0;.592,.8148,0;.6179,-1.9021,0;;-.9578,.3113,0;-.9578,1.3184,0;-1.8258,1.8263,0;-2.6938,.3126,0;.309,-.9511,0;.2527,-3.6074,0;-2.6938,1.3184,0;0,1.6294,0;-1.8258,-.1853,0;-3.5591,-.1886,0;-1.8258,2.8263,0;2.3983,-3.1638,0;1.9299,-1.7395,0;1.3939,-4.2841,0;-.5425,-2.5454,0;1.092,.8148,0;-.1666,-1.1056,0;.7845,-.7966,0;-3.1275,1.5671,0;.1545,2.1049,0;-3.5584,-.6886,0;-3.9925,.0608,0;
Duplicates	DB02568_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02568_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02568_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02568_t1.sdf