CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15643_p0_t0 (5049)

Formula C₉H₁₃N₅O₃

MW 239.23

InChIKey ZHQJVZLJDXWFFX-XGEAKUCANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.25

logP -3.2698

PSA 132.66

MR 74.1297

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.03651

PM7_Total_Energy_ev -3096.64779

PM7_Electronic_Energy_ev -19331.4138

PM7_Dipole_Debye 7.24919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.477

PM7_LUMO_Energy_ev -1.384

PM7_COSMO_Area_square_ang 248.72

PM7_COSMO_Volue_cubic_ang 264.31

PM7_Electron_Affinity_ev 1.384

PM7_Ionization_Energy_ev 9.477

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -5.4305

PM7_Electronigativity_ev 5.4305

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 3.64393058816261

OPENEYE_Name (6~{R})-2-amino-6-[(1~{S},2~{R})-1,2-dihydroxypropyl]-7,8-dihydro-6~{H}-pteridin-4-one

SMILES C12=NC(CNC1=NC(=NC2=O)N)C(C(C)O)O

Canonical_SMILES NC1=NC(=O)C2=N[C@H](CNC2=N1)[C@@H]([C@H](O)C)O

InChI 1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/f/h11H,10H2

InChI_3D 1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4-,6-/m1/s1

AuxInfo 1/1/N:7,5,9,6,1,8,2,3,4,14,13,10,11,12,17,16,15/F:m/rA:30cCCCCCCCCCNNNNNOOOHHHHHHHHHHHHH/rB:s1;s1;;;s5;;s6;s7s8;d1s6;d2s4;s3d4;s2s5;s4;d3;s8;s9;s5;s5;s6;s7;s7;s7;s8;s9;s13;s14;s14;s16;s17;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;0,1.0057,0;;.2599,-2.2209,0;-.3402,-.9403,0;-.6805,-1.8807,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;4.3394,1.5081,0;2.6037,-1.4989,0;-1.2806,-.6001,0;-1.0207,-2.821,0;-.4922,.9179,0;-.1728,1.4749,0;-.4925,.0864,0;.0897,-2.6911,0;.43,-1.7507,0;.73,-2.391,0;.1299,-1.1105,0;-1.1506,-1.7106,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;-1.3683,-.1079,0;-1.513,-2.9088,0;

Duplicates ChEBI15643_p0_t0;ChEBI20680_s0_p0_t0;ChEBI43120_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15643_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15643_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15643_p0_t0.sdf

Formula	C₉H₁₃N₅O₃
MW	239.23
InChIKey	ZHQJVZLJDXWFFX-XGEAKUCANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.25
logP	-3.2698
PSA	132.66
MR	74.1297
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.03651
PM7_Total_Energy_ev	-3096.64779
PM7_Electronic_Energy_ev	-19331.4138
PM7_Dipole_Debye	7.24919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.477
PM7_LUMO_Energy_ev	-1.384
PM7_COSMO_Area_square_ang	248.72
PM7_COSMO_Volue_cubic_ang	264.31
PM7_Electron_Affinity_ev	1.384
PM7_Ionization_Energy_ev	9.477
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-5.4305
PM7_Electronigativity_ev	5.4305
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	3.64393058816261
OPENEYE_Name	(6~{R})-2-amino-6-[(1~{S},2~{R})-1,2-dihydroxypropyl]-7,8-dihydro-6~{H}-pteridin-4-one
SMILES	C12=NC(CNC1=NC(=NC2=O)N)C(C(C)O)O
Canonical_SMILES	NC1=NC(=O)C2=N[C@H](CNC2=N1)[C@@H]([C@H](O)C)O
InChI	1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/f/h11H,10H2
InChI_3D	1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4-,6-/m1/s1
AuxInfo	1/1/N:7,5,9,6,1,8,2,3,4,14,13,10,11,12,17,16,15/F:m/rA:30cCCCCCCCCCNNNNNOOOHHHHHHHHHHHHH/rB:s1;s1;;;s5;;s6;s7s8;d1s6;d2s4;s3d4;s2s5;s4;d3;s8;s9;s5;s5;s6;s7;s7;s7;s8;s9;s13;s14;s14;s16;s17;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;0,1.0057,0;;.2599,-2.2209,0;-.3402,-.9403,0;-.6805,-1.8807,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;4.3394,1.5081,0;2.6037,-1.4989,0;-1.2806,-.6001,0;-1.0207,-2.821,0;-.4922,.9179,0;-.1728,1.4749,0;-.4925,.0864,0;.0897,-2.6911,0;.43,-1.7507,0;.73,-2.391,0;.1299,-1.1105,0;-1.1506,-1.7106,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;-1.3683,-.1079,0;-1.513,-2.9088,0;
Duplicates	ChEBI15643_p0_t0;ChEBI20680_s0_p0_t0;ChEBI43120_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15643_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15643_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15643_p0_t0.sdf