CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17804_s0_p0_t1 (6642)

Formula C₉H₉N₅O₃

MW 235.2

InChIKey WAIMTWRHMGIREN-JFOIYUNLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.84

logP -0.837

PSA 130.3

MR 66.7448

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.99245

PM7_Total_Energy_ev -3042.95843

PM7_Electronic_Energy_ev -17948.5305

PM7_Dipole_Debye 8.20872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -1.01

PM7_COSMO_Area_square_ang 242.06

PM7_COSMO_Volue_cubic_ang 252

PM7_Electron_Affinity_ev 1.01

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 7.781

PM7_Global_Hardness_ev 3.8905

PM7_Global_Softness_ev 0.25703637064644647

PM7_Chemical_Potential_ev -4.9005

PM7_Electronigativity_ev 4.9005

PM7_Back_Donation_Energy_ev -0.972625

PM7_Electrophilicity_ev 3.08635140084822

OPENEYE_Name 1-(2-amino-4-oxo-7,8-dihydro-3~{H}-pteridin-6-yl)propane-1,2-dione

SMILES c12c(nc([nH]c1=O)N)NCC(=N2)C(=O)C(=O)C

Canonical_SMILES CC(=O)C(=O)C1=Nc2c(NC1)nc([nH]c2=O)N

InChI 1/C9H9N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2H2,1H3,(H4,10,11,13,14,17)/f/h11,14H,10H2

InChI_3D 1S/C9H9N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2H2,1H3,(H4,10,11,13,14,17)

AuxInfo 1/1/N:9,8,7,4,1,6,2,3,5,14,12,10,11,13,17,16,15/F:m/rA:26nCCCCCCCCCNNNNNOOOHHHHHHHHH/rB:d1;s1;;;s4;s6;s4;s7;s1d4;s2d5;s2s8;s3s5;s5;d3;d6;d7;s8;s8;s9;s9;s9;s12;s13;s14;s14;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;-.8653,-.5012,0;-.8639,-1.5012,0;0,1.0057,0;-1.7292,-2.0025,0;.8679,-.4978,0;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-1.732,-.0025,0;.0028,-2,0;-.4922,.9179,0;-.1728,1.4749,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;

Duplicates ChEBI17804_s0_p0_t1;ChEBI17804_s0_p7_t1;ChEBI28370_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17804_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17804_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17804_s0_p0_t1.sdf

Formula	C₉H₉N₅O₃
MW	235.2
InChIKey	WAIMTWRHMGIREN-JFOIYUNLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.84
logP	-0.837
PSA	130.3
MR	66.7448
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.99245
PM7_Total_Energy_ev	-3042.95843
PM7_Electronic_Energy_ev	-17948.5305
PM7_Dipole_Debye	8.20872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-1.01
PM7_COSMO_Area_square_ang	242.06
PM7_COSMO_Volue_cubic_ang	252
PM7_Electron_Affinity_ev	1.01
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	7.781
PM7_Global_Hardness_ev	3.8905
PM7_Global_Softness_ev	0.25703637064644647
PM7_Chemical_Potential_ev	-4.9005
PM7_Electronigativity_ev	4.9005
PM7_Back_Donation_Energy_ev	-0.972625
PM7_Electrophilicity_ev	3.08635140084822
OPENEYE_Name	1-(2-amino-4-oxo-7,8-dihydro-3~{H}-pteridin-6-yl)propane-1,2-dione
SMILES	c12c(nc([nH]c1=O)N)NCC(=N2)C(=O)C(=O)C
Canonical_SMILES	CC(=O)C(=O)C1=Nc2c(NC1)nc([nH]c2=O)N
InChI	1/C9H9N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2H2,1H3,(H4,10,11,13,14,17)/f/h11,14H,10H2
InChI_3D	1S/C9H9N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2H2,1H3,(H4,10,11,13,14,17)
AuxInfo	1/1/N:9,8,7,4,1,6,2,3,5,14,12,10,11,13,17,16,15/F:m/rA:26nCCCCCCCCCNNNNNOOOHHHHHHHHH/rB:d1;s1;;;s4;s6;s4;s7;s1d4;s2d5;s2s8;s3s5;s5;d3;d6;d7;s8;s8;s9;s9;s9;s12;s13;s14;s14;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;-.8653,-.5012,0;-.8639,-1.5012,0;0,1.0057,0;-1.7292,-2.0025,0;.8679,-.4978,0;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-1.732,-.0025,0;.0028,-2,0;-.4922,.9179,0;-.1728,1.4749,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;
Duplicates	ChEBI17804_s0_p0_t1;ChEBI17804_s0_p7_t1;ChEBI28370_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17804_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17804_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17804_s0_p0_t1.sdf