CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03074 (3350)

Formula C₇H₅N₅O

MW 175.15

InChIKey FMKSMYDYKXQYRV-NKUVXRGSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 2

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 -0.9

logP 0.28628

PSA 111.35

MR 45.8338

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.44687

PM7_Total_Energy_ev -2152.70495

PM7_Electronic_Energy_ev -11076.61409

PM7_Dipole_Debye 9.10207

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.03

PM7_LUMO_Energy_ev -0.451

PM7_COSMO_Area_square_ang 188.38

PM7_COSMO_Volue_cubic_ang 186.93

PM7_Electron_Affinity_ev 0.451

PM7_Ionization_Energy_ev 9.03

PM7_Energy_Gap_ev 8.579

PM7_Global_Hardness_ev 4.2895

PM7_Global_Softness_ev 0.23312740412635505

PM7_Chemical_Potential_ev -4.7405

PM7_Electronigativity_ev 4.7405

PM7_Back_Donation_Energy_ev -1.072375

PM7_Electrophilicity_ev 2.6194591735633526

OPENEYE_Name 2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile

SMILES C(#N)c1c[nH]c2c1c(=O)[nH]c(n2)N

Canonical_SMILES N#Cc1c[nH]c2c1c(=O)[nH]c(n2)N

InChI 1/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13)/f/h10,12H,9H2

InChI_3D 1S/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,12,10,9,11,13/F:m/rA:18nCCCCCCCNNNNNOHHHHH/rB:;s1d2;s3;d4;s4;;t1;s5d7;s2s5;s6s7;s7;d6;s2;s10;s11;s12;s12;/rC:.309,.951,0;.592,-.8146,0;;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;.6181,1.9021,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-4.2081,-2.1939,0;-1.8258,1.1969,0;1.092,-.8146,0;.1545,-2.1049,0;-3.1275,-.0623,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;

Duplicates DB03074

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03074.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03074.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03074.sdf

Formula	C₇H₅N₅O
MW	175.15
InChIKey	FMKSMYDYKXQYRV-NKUVXRGSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	2
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	-0.9
logP	0.28628
PSA	111.35
MR	45.8338
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.44687
PM7_Total_Energy_ev	-2152.70495
PM7_Electronic_Energy_ev	-11076.61409
PM7_Dipole_Debye	9.10207
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.03
PM7_LUMO_Energy_ev	-0.451
PM7_COSMO_Area_square_ang	188.38
PM7_COSMO_Volue_cubic_ang	186.93
PM7_Electron_Affinity_ev	0.451
PM7_Ionization_Energy_ev	9.03
PM7_Energy_Gap_ev	8.579
PM7_Global_Hardness_ev	4.2895
PM7_Global_Softness_ev	0.23312740412635505
PM7_Chemical_Potential_ev	-4.7405
PM7_Electronigativity_ev	4.7405
PM7_Back_Donation_Energy_ev	-1.072375
PM7_Electrophilicity_ev	2.6194591735633526
OPENEYE_Name	2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILES	C(#N)c1c[nH]c2c1c(=O)[nH]c(n2)N
Canonical_SMILES	N#Cc1c[nH]c2c1c(=O)[nH]c(n2)N
InChI	1/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13)/f/h10,12H,9H2
InChI_3D	1S/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,12,10,9,11,13/F:m/rA:18nCCCCCCCNNNNNOHHHHH/rB:;s1d2;s3;d4;s4;;t1;s5d7;s2s5;s6s7;s7;d6;s2;s10;s11;s12;s12;/rC:.309,.951,0;.592,-.8146,0;;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;.6181,1.9021,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-4.2081,-2.1939,0;-1.8258,1.1969,0;1.092,-.8146,0;.1545,-2.1049,0;-3.1275,-.0623,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;
Duplicates	DB03074
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03074.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03074.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03074.sdf