CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194527_t0 (107717)

Formula C₉H₁₁N₅O₃

MW 237.22

InChIKey VPVOXUSPXFPWBN-JFOIYUNLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 -2

logP -1.0452

PSA 133.46

MR 67.7066

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.85079

PM7_Total_Energy_ev -3070.20491

PM7_Electronic_Energy_ev -18586.09096

PM7_Dipole_Debye 8.59698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.732

PM7_LUMO_Energy_ev -0.977

PM7_COSMO_Area_square_ang 243.47

PM7_COSMO_Volue_cubic_ang 257.14

PM7_Electron_Affinity_ev 0.977

PM7_Ionization_Energy_ev 8.732

PM7_Energy_Gap_ev 7.755

PM7_Global_Hardness_ev 3.8775

PM7_Global_Softness_ev 0.2578981302385558

PM7_Chemical_Potential_ev -4.8545

PM7_Electronigativity_ev 4.8545

PM7_Back_Donation_Energy_ev -0.969375

PM7_Electrophilicity_ev 3.0388356221792394

OPENEYE_Name 2-amino-6-[(2~{S})-2-hydroxypropanoyl]-7,8-dihydro-3~{H}-pteridin-4-one

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

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

InChI 1/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/f/h11,14H,10H2

InChI_3D 1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-/m0/s1

AuxInfo 1/1/N:8,7,9,4,1,6,2,3,5,14,12,10,11,13,17,16,15/F:m/rA:28cCCCCCCCCCNNNNNOOOHHHHHHHHHHH/rB:d1;s1;;;s4;s4;;s6s8;s1d4;s2d5;s2s7;s3s5;s5;d3;d6;s9;s7;s7;s8;s8;s8;s9;s12;s13;s14;s14;s17;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;-1.5143,-.8772,0;0,1.0057,0;-.5129,-1.8757,0;-1.5129,-1.8772,0;.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;-2.381,-.3784,0;-1.5115,-2.8772,0;-.4922,.9179,0;-.1728,1.4749,0;-.5122,-2.3757,0;-.5136,-1.3757,0;-.0129,-1.875,0;-2.0129,-1.8779,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-1.9441,-3.1278,0;

Duplicates ChEBI194527_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194527_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194527_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194527_t0.sdf

Formula	C₉H₁₁N₅O₃
MW	237.22
InChIKey	VPVOXUSPXFPWBN-JFOIYUNLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	-2
logP	-1.0452
PSA	133.46
MR	67.7066
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.85079
PM7_Total_Energy_ev	-3070.20491
PM7_Electronic_Energy_ev	-18586.09096
PM7_Dipole_Debye	8.59698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.732
PM7_LUMO_Energy_ev	-0.977
PM7_COSMO_Area_square_ang	243.47
PM7_COSMO_Volue_cubic_ang	257.14
PM7_Electron_Affinity_ev	0.977
PM7_Ionization_Energy_ev	8.732
PM7_Energy_Gap_ev	7.755
PM7_Global_Hardness_ev	3.8775
PM7_Global_Softness_ev	0.2578981302385558
PM7_Chemical_Potential_ev	-4.8545
PM7_Electronigativity_ev	4.8545
PM7_Back_Donation_Energy_ev	-0.969375
PM7_Electrophilicity_ev	3.0388356221792394
OPENEYE_Name	2-amino-6-[(2~{S})-2-hydroxypropanoyl]-7,8-dihydro-3~{H}-pteridin-4-one
SMILES	c12c(nc([nH]c1=O)N)NCC(=N2)C(=O)C(C)O
Canonical_SMILES	C[C@@H](C(=O)C1=Nc2c(NC1)nc([nH]c2=O)N)O
InChI	1/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/f/h11,14H,10H2
InChI_3D	1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-/m0/s1
AuxInfo	1/1/N:8,7,9,4,1,6,2,3,5,14,12,10,11,13,17,16,15/F:m/rA:28cCCCCCCCCCNNNNNOOOHHHHHHHHHHH/rB:d1;s1;;;s4;s4;;s6s8;s1d4;s2d5;s2s7;s3s5;s5;d3;d6;s9;s7;s7;s8;s8;s8;s9;s12;s13;s14;s14;s17;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;-1.5143,-.8772,0;0,1.0057,0;-.5129,-1.8757,0;-1.5129,-1.8772,0;.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;-2.381,-.3784,0;-1.5115,-2.8772,0;-.4922,.9179,0;-.1728,1.4749,0;-.5122,-2.3757,0;-.5136,-1.3757,0;-.0129,-1.875,0;-2.0129,-1.8779,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-1.9441,-3.1278,0;
Duplicates	ChEBI194527_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194527_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194527_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194527_t0.sdf