CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190459 (104467)

Formula C₈H₉N₅O₂

MW 207.19

InChIKey ZDMSVXYULLAVBE-MYJTYFAVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.47

logP 0.6874

PSA 116.66

MR 54.2825

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.23344

PM7_Total_Energy_ev -2625.77241

PM7_Electronic_Energy_ev -15039.09196

PM7_Dipole_Debye 8.47655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -0.288

PM7_COSMO_Area_square_ang 216

PM7_COSMO_Volue_cubic_ang 222.66

PM7_Electron_Affinity_ev 0.288

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 8.449

PM7_Global_Hardness_ev 4.2245

PM7_Global_Softness_ev 0.23671440407148775

PM7_Chemical_Potential_ev -4.5125

PM7_Electronigativity_ev 4.5125

PM7_Back_Donation_Energy_ev -1.056125

PM7_Electrophilicity_ev 2.410067019765653

OPENEYE_Name ~{N}-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]formamide

SMILES c1c(c2c([nH]1)nc([nH]c2=O)N)CNC=O

Canonical_SMILES O=CNCc1c[nH]c2c1c(=O)[nH]c(n2)N

InChI 1/C8H9N5O2/c9-8-12-6-5(7(15)13-8)4(2-11-6)1-10-3-14/h2-3H,1H2,(H,10,14)(H4,9,11,12,13,15)/f/h10-11,13H,9H2

InChI_3D 1S/C8H9N5O2/c9-8-12-6-5(7(15)13-8)4(2-11-6)1-10-3-14/h2-3H,1H2,(H,10,14)(H4,9,11,12,13,15)

AuxInfo 1/1/N:8,1,7,3,2,4,5,6,12,13,10,9,11,15,14/F:m/rA:24nCCCCCCCCNNNNNOOHHHHHHHHH/rB:;d1s2;d2;s2;;;s3;s4d6;s1s4;s5s6;s6;s7s8;d5;d7;s1;s7;s8;s8;s10;s11;s12;s12;s13;/rC:.592,-.8146,0;-.9578,-.311,0;;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;1.5963,2.11,0;.309,.951,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-4.2081,-2.1939,0;.6181,1.9021,0;-1.8258,1.1969,0;2.2654,1.3668,0;1.092,-.8146,0;1.7508,2.5855,0;-.1665,1.1056,0;.7846,.7965,0;.1545,-2.1049,0;-3.1275,-.0623,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;.2835,2.2737,0;

Duplicates ChEBI190459

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190459.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190459.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190459.sdf

Formula	C₈H₉N₅O₂
MW	207.19
InChIKey	ZDMSVXYULLAVBE-MYJTYFAVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.47
logP	0.6874
PSA	116.66
MR	54.2825
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.23344
PM7_Total_Energy_ev	-2625.77241
PM7_Electronic_Energy_ev	-15039.09196
PM7_Dipole_Debye	8.47655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-0.288
PM7_COSMO_Area_square_ang	216
PM7_COSMO_Volue_cubic_ang	222.66
PM7_Electron_Affinity_ev	0.288
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	8.449
PM7_Global_Hardness_ev	4.2245
PM7_Global_Softness_ev	0.23671440407148775
PM7_Chemical_Potential_ev	-4.5125
PM7_Electronigativity_ev	4.5125
PM7_Back_Donation_Energy_ev	-1.056125
PM7_Electrophilicity_ev	2.410067019765653
OPENEYE_Name	~{N}-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]formamide
SMILES	c1c(c2c([nH]1)nc([nH]c2=O)N)CNC=O
Canonical_SMILES	O=CNCc1c[nH]c2c1c(=O)[nH]c(n2)N
InChI	1/C8H9N5O2/c9-8-12-6-5(7(15)13-8)4(2-11-6)1-10-3-14/h2-3H,1H2,(H,10,14)(H4,9,11,12,13,15)/f/h10-11,13H,9H2
InChI_3D	1S/C8H9N5O2/c9-8-12-6-5(7(15)13-8)4(2-11-6)1-10-3-14/h2-3H,1H2,(H,10,14)(H4,9,11,12,13,15)
AuxInfo	1/1/N:8,1,7,3,2,4,5,6,12,13,10,9,11,15,14/F:m/rA:24nCCCCCCCCNNNNNOOHHHHHHHHH/rB:;d1s2;d2;s2;;;s3;s4d6;s1s4;s5s6;s6;s7s8;d5;d7;s1;s7;s8;s8;s10;s11;s12;s12;s13;/rC:.592,-.8146,0;-.9578,-.311,0;;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;1.5963,2.11,0;.309,.951,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-4.2081,-2.1939,0;.6181,1.9021,0;-1.8258,1.1969,0;2.2654,1.3668,0;1.092,-.8146,0;1.7508,2.5855,0;-.1665,1.1056,0;.7846,.7965,0;.1545,-2.1049,0;-3.1275,-.0623,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;.2835,2.2737,0;
Duplicates	ChEBI190459
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190459.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190459.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190459.sdf