CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17601 (6494)

Formula C₁₃H₁₈N₄O₆

MW 326.31

InChIKey SXDXRJZUAJBNFL-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.63

logP -2.8284

PSA 161.56

MR 79.4879

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.9967

PM7_Total_Energy_ev -4356.17466

PM7_Electronic_Energy_ev -31751.93976

PM7_Dipole_Debye 8.42293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.535

PM7_LUMO_Energy_ev -1.765

PM7_COSMO_Area_square_ang 315

PM7_COSMO_Volue_cubic_ang 360.93

PM7_Electron_Affinity_ev 1.765

PM7_Ionization_Energy_ev 9.535

PM7_Energy_Gap_ev 7.77

PM7_Global_Hardness_ev 3.885

PM7_Global_Softness_ev 0.2574002574002574

PM7_Chemical_Potential_ev -5.65

PM7_Electronigativity_ev 5.65

PM7_Back_Donation_Energy_ev -0.97125

PM7_Electrophilicity_ev 4.108429858429859

OPENEYE_Name 6,7-dimethyl-8-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]pteridine-2,4-dione

SMILES c1(c(n(c-2nc(=O)[nH]c(=O)c2n1)CC(C(C(CO)O)O)O)C)C

Canonical_SMILES OC[C@H]([C@H]([C@H](Cn1c(C)c(C)nc2c1nc(=O)[nH]c2=O)O)O)O

InChI 1/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/f/h16H

InChI_3D 1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/t7-,8+,10-/m0/s1

AuxInfo 1/1/N:7,8,9,10,1,2,11,12,3,13,4,5,6,14,15,16,17,20,21,22,23,18,19/F:m/rA:41cCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s3;;s1;s2;;;s9;s10;s11s12;s1d3;d4s6;s5s6;s2s4s9;d5;d6;s10;s11;s12;s13;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s16;s20;s21;s22;s23;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8653,-.5012,0;-.8675,1.5032,0;.8679,2.5135,0;.8679,6.5135,0;.8679,3.5135,0;.8679,5.5135,0;.8679,4.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;2.6037,-1.4989,0;4.3394,1.5081,0;.8679,7.5135,0;-.1321,3.5135,0;-.1321,5.5135,0;1.8679,4.5135,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;1.3679,2.5135,0;.3679,2.5135,0;1.3679,6.5135,0;.3679,6.5135,0;1.3679,3.5135,0;1.3679,5.5135,0;.3679,4.5135,0;3.9078,-.2479,0;1.3009,7.7635,0;-.3821,3.0805,0;-.3821,5.9465,0;2.1179,4.0805,0;

Duplicates ChEBI17601

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17601.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17601.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17601.sdf

Formula	C₁₃H₁₈N₄O₆
MW	326.31
InChIKey	SXDXRJZUAJBNFL-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.63
logP	-2.8284
PSA	161.56
MR	79.4879
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.9967
PM7_Total_Energy_ev	-4356.17466
PM7_Electronic_Energy_ev	-31751.93976
PM7_Dipole_Debye	8.42293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.535
PM7_LUMO_Energy_ev	-1.765
PM7_COSMO_Area_square_ang	315
PM7_COSMO_Volue_cubic_ang	360.93
PM7_Electron_Affinity_ev	1.765
PM7_Ionization_Energy_ev	9.535
PM7_Energy_Gap_ev	7.77
PM7_Global_Hardness_ev	3.885
PM7_Global_Softness_ev	0.2574002574002574
PM7_Chemical_Potential_ev	-5.65
PM7_Electronigativity_ev	5.65
PM7_Back_Donation_Energy_ev	-0.97125
PM7_Electrophilicity_ev	4.108429858429859
OPENEYE_Name	6,7-dimethyl-8-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]pteridine-2,4-dione
SMILES	c1(c(n(c-2nc(=O)[nH]c(=O)c2n1)CC(C(C(CO)O)O)O)C)C
Canonical_SMILES	OC[C@H]([C@H]([C@H](Cn1c(C)c(C)nc2c1nc(=O)[nH]c2=O)O)O)O
InChI	1/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/f/h16H
InChI_3D	1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/t7-,8+,10-/m0/s1
AuxInfo	1/1/N:7,8,9,10,1,2,11,12,3,13,4,5,6,14,15,16,17,20,21,22,23,18,19/F:m/rA:41cCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s3;;s1;s2;;;s9;s10;s11s12;s1d3;d4s6;s5s6;s2s4s9;d5;d6;s10;s11;s12;s13;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s16;s20;s21;s22;s23;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8653,-.5012,0;-.8675,1.5032,0;.8679,2.5135,0;.8679,6.5135,0;.8679,3.5135,0;.8679,5.5135,0;.8679,4.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;2.6037,-1.4989,0;4.3394,1.5081,0;.8679,7.5135,0;-.1321,3.5135,0;-.1321,5.5135,0;1.8679,4.5135,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;1.3679,2.5135,0;.3679,2.5135,0;1.3679,6.5135,0;.3679,6.5135,0;1.3679,3.5135,0;1.3679,5.5135,0;.3679,4.5135,0;3.9078,-.2479,0;1.3009,7.7635,0;-.3821,3.0805,0;-.3821,5.9465,0;2.1179,4.0805,0;
Duplicates	ChEBI17601
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17601.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17601.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17601.sdf