CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15643_p7_t0 (5050)

Formula C₉H₁₅N₅O₃

MW 241.25

InChIKey ZHQJVZLJDXWFFX-YGEUXQHTNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -3.25

logP -2.1235

PSA 139.52

MR 67.4421

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 344.34479

PM7_Total_Energy_ev -3106.10473

PM7_Electronic_Energy_ev -20058.21797

PM7_Dipole_Debye 18.62385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.939

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 250.76

PM7_COSMO_Volue_cubic_ang 266.37

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev -5.77

PM7_Energy_Gap_ev 5.77

PM7_Global_Hardness_ev 2.885

PM7_Global_Softness_ev 0.3466204506065858

PM7_Chemical_Potential_ev -5.285

PM7_Electronigativity_ev 5.285

PM7_Back_Donation_Energy_ev -0.72125

PM7_Electrophilicity_ev 4.840766897746967

OPENEYE_Name (6~{R})-2-amino-6-[(1~{S},2~{R})-1,2-dihydroxypropyl]-7,8-dihydro-6~{H}-pteridine-1,3-diium-4-one

SMILES C12=NC(CNC1=[NH+]C(=[NH+]C2=O)N)C(C(C)O)O

Canonical_SMILES C[C@H]([C@H]([C@H]1CNc2c(=N1)c(=O)[nH]c([nH]2)N)O)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)/p+2/fC9H15N5O3/h11,13-14H,10H2/q+2

InChI_3D 1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,11,13-16H,2,10H2,1H3/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:32cCCCCCCCCCNN+N+NNOOOHHHHHHHHHHHHHHH/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;s11;s12;/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;2.5999,2.0124,0;3.9078,-.2479,0;

Duplicates ChEBI15643_p7_t0;ChEBI20680_s0_p7_t0;ChEBI43120_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15643_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15643_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15643_p7_t0.sdf

Formula	C₉H₁₅N₅O₃
MW	241.25
InChIKey	ZHQJVZLJDXWFFX-YGEUXQHTNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-3.25
logP	-2.1235
PSA	139.52
MR	67.4421
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	344.34479
PM7_Total_Energy_ev	-3106.10473
PM7_Electronic_Energy_ev	-20058.21797
PM7_Dipole_Debye	18.62385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.939
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	250.76
PM7_COSMO_Volue_cubic_ang	266.37
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	-5.77
PM7_Energy_Gap_ev	5.77
PM7_Global_Hardness_ev	2.885
PM7_Global_Softness_ev	0.3466204506065858
PM7_Chemical_Potential_ev	-5.285
PM7_Electronigativity_ev	5.285
PM7_Back_Donation_Energy_ev	-0.72125
PM7_Electrophilicity_ev	4.840766897746967
OPENEYE_Name	(6~{R})-2-amino-6-[(1~{S},2~{R})-1,2-dihydroxypropyl]-7,8-dihydro-6~{H}-pteridine-1,3-diium-4-one
SMILES	C12=NC(CNC1=[NH+]C(=[NH+]C2=O)N)C(C(C)O)O
Canonical_SMILES	C[C@H]([C@H]([C@H]1CNc2c(=N1)c(=O)[nH]c([nH]2)N)O)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)/p+2/fC9H15N5O3/h11,13-14H,10H2/q+2
InChI_3D	1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,11,13-16H,2,10H2,1H3/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:32cCCCCCCCCCNN+N+NNOOOHHHHHHHHHHHHHHH/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;s11;s12;/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;2.5999,2.0124,0;3.9078,-.2479,0;
Duplicates	ChEBI15643_p7_t0;ChEBI20680_s0_p7_t0;ChEBI43120_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15643_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15643_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15643_p7_t0.sdf