CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17248_s0_p0_t1 (6253)

Formula C₉H₁₁N₅O₃

MW 237.22

InChIKey WBJZXBUVECZHCE-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 2

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 -1.65

logP -0.4266

PSA 129.97

MR 66.4505

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.5738

PM7_Total_Energy_ev -3069.93683

PM7_Electronic_Energy_ev -18591.68706

PM7_Dipole_Debye 3.25579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.251

PM7_LUMO_Energy_ev -1.086

PM7_COSMO_Area_square_ang 243.91

PM7_COSMO_Volue_cubic_ang 254.58

PM7_Electron_Affinity_ev 1.086

PM7_Ionization_Energy_ev 7.251

PM7_Energy_Gap_ev 6.165

PM7_Global_Hardness_ev 3.0825

PM7_Global_Softness_ev 0.32441200324412

PM7_Chemical_Potential_ev -4.1685

PM7_Electronigativity_ev 4.1685

PM7_Back_Donation_Energy_ev -0.770625

PM7_Electrophilicity_ev 2.818555109489051

OPENEYE_Name 1-[(6~{R})-2-amino-4-oxo-5,6,7,8-tetrahydro-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)[C@H]1CNc2c(N1)c(=O)[nH]c(n2)N

InChI 1/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,12H,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/h4,12H,2H2,1H3,(H4,10,11,13,14,17)/t4-/m1/s1

AuxInfo 1/1/N:9,7,6,8,1,5,2,3,4,14,12,11,10,13,17,16,15/F:m/rA:28cCCCCCCCCCNNNNNOOOHHHHHHHHHHH/rB:d1;s1;;;s5;;s5s7;s6;s2d4;s1s8;s2s7;s3s4;s4;d3;d5;d6;s7;s7;s8;s9;s9;s9;s11;s12;s13;s14;s14;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-.5954,-1.6456,0;-1.5799,-1.8211,0;0,1.0057,0;;-1.9201,-2.7614,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;.0488,-2.4104,0;-2.2241,-1.0563,0;-.4922,.9179,0;-.1728,1.4749,0;-.4925,.0864,0;-1.45,-2.9316,0;-2.3903,-2.5913,0;-2.0903,-3.2316,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;

Duplicates ChEBI17248_s0_p0_t1;ChEBI17248_s0_p7_t1;ChEBI136564;ChEBI136565_s0_p0_t1;ChEBI136565_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17248_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17248_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17248_s0_p0_t1.sdf

Formula	C₉H₁₁N₅O₃
MW	237.22
InChIKey	WBJZXBUVECZHCE-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	2
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	-1.65
logP	-0.4266
PSA	129.97
MR	66.4505
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.5738
PM7_Total_Energy_ev	-3069.93683
PM7_Electronic_Energy_ev	-18591.68706
PM7_Dipole_Debye	3.25579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.251
PM7_LUMO_Energy_ev	-1.086
PM7_COSMO_Area_square_ang	243.91
PM7_COSMO_Volue_cubic_ang	254.58
PM7_Electron_Affinity_ev	1.086
PM7_Ionization_Energy_ev	7.251
PM7_Energy_Gap_ev	6.165
PM7_Global_Hardness_ev	3.0825
PM7_Global_Softness_ev	0.32441200324412
PM7_Chemical_Potential_ev	-4.1685
PM7_Electronigativity_ev	4.1685
PM7_Back_Donation_Energy_ev	-0.770625
PM7_Electrophilicity_ev	2.818555109489051
OPENEYE_Name	1-[(6~{R})-2-amino-4-oxo-5,6,7,8-tetrahydro-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)[C@H]1CNc2c(N1)c(=O)[nH]c(n2)N
InChI	1/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,12H,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/h4,12H,2H2,1H3,(H4,10,11,13,14,17)/t4-/m1/s1
AuxInfo	1/1/N:9,7,6,8,1,5,2,3,4,14,12,11,10,13,17,16,15/F:m/rA:28cCCCCCCCCCNNNNNOOOHHHHHHHHHHH/rB:d1;s1;;;s5;;s5s7;s6;s2d4;s1s8;s2s7;s3s4;s4;d3;d5;d6;s7;s7;s8;s9;s9;s9;s11;s12;s13;s14;s14;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-.5954,-1.6456,0;-1.5799,-1.8211,0;0,1.0057,0;;-1.9201,-2.7614,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;.0488,-2.4104,0;-2.2241,-1.0563,0;-.4922,.9179,0;-.1728,1.4749,0;-.4925,.0864,0;-1.45,-2.9316,0;-2.3903,-2.5913,0;-2.0903,-3.2316,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;
Duplicates	ChEBI17248_s0_p0_t1;ChEBI17248_s0_p7_t1;ChEBI136564;ChEBI136565_s0_p0_t1;ChEBI136565_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17248_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17248_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17248_s0_p0_t1.sdf