CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01004 (1178)

Formula C₉H₁₃N₅O₄

MW 255.23

InChIKey IRSCQMHQWWYFCW-GLQJTRGQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.78

logP -1.3897

PSA 139.28

MR 61.6447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.1645

PM7_Total_Energy_ev -3391.93988

PM7_Electronic_Energy_ev -21001.69856

PM7_Dipole_Debye 8.84225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.746

PM7_LUMO_Energy_ev -0.117

PM7_COSMO_Area_square_ang 268.37

PM7_COSMO_Volue_cubic_ang 279.5

PM7_Electron_Affinity_ev 0.117

PM7_Ionization_Energy_ev 8.746

PM7_Energy_Gap_ev 8.629

PM7_Global_Hardness_ev 4.3145

PM7_Global_Softness_ev 0.23177656738903696

PM7_Chemical_Potential_ev -4.4315

PM7_Electronigativity_ev 4.4315

PM7_Back_Donation_Energy_ev -1.078625

PM7_Electrophilicity_ev 2.2758363947154945

OPENEYE_Name 2-amino-9-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-1~{H}-purin-6-one

SMILES c1nc2c(n1COC(CO)CO)nc([nH]c2=O)N

Canonical_SMILES OCC(OCn1cnc2c1nc(N)[nH]c2=O)CO

InChI 1/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)/f/h13H,10H2

InChI_3D 1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)

AuxInfo 1/1/N:6,7,1,8,9,2,3,4,5,14,10,11,13,12,16,17,15,18/E:(1,2)(15,16)/F:m/E:m/rA:31nCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHH/rB:;d2;s2;;;;;s6s7;d1s2;s3d5;s1s3s8;s4s5;s5;d4;s6;s7;s8s9;s1;s6;s6;s7;s7;s8;s8;s9;s13;s14;s14;s16;s17;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.8016,-4.9885,0;3.7038,-4.3705,0;2.1348,-2.7774,0;2.7527,-4.6795,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;.8506,-5.2975,0;4.6549,-4.0616,0;2.4437,-3.7284,0;2.9178,-1.0115,0;1.9561,-5.464,0;1.6472,-4.5129,0;3.5493,-3.895,0;3.8583,-4.8461,0;2.6103,-2.6229,0;1.6592,-2.9319,0;2.9072,-5.1551,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;.7466,-5.7865,0;4.7588,-3.5725,0;

Duplicates DB01004

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01004.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01004.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01004.sdf

Formula	C₉H₁₃N₅O₄
MW	255.23
InChIKey	IRSCQMHQWWYFCW-GLQJTRGQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.78
logP	-1.3897
PSA	139.28
MR	61.6447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.1645
PM7_Total_Energy_ev	-3391.93988
PM7_Electronic_Energy_ev	-21001.69856
PM7_Dipole_Debye	8.84225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.746
PM7_LUMO_Energy_ev	-0.117
PM7_COSMO_Area_square_ang	268.37
PM7_COSMO_Volue_cubic_ang	279.5
PM7_Electron_Affinity_ev	0.117
PM7_Ionization_Energy_ev	8.746
PM7_Energy_Gap_ev	8.629
PM7_Global_Hardness_ev	4.3145
PM7_Global_Softness_ev	0.23177656738903696
PM7_Chemical_Potential_ev	-4.4315
PM7_Electronigativity_ev	4.4315
PM7_Back_Donation_Energy_ev	-1.078625
PM7_Electrophilicity_ev	2.2758363947154945
OPENEYE_Name	2-amino-9-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-1~{H}-purin-6-one
SMILES	c1nc2c(n1COC(CO)CO)nc([nH]c2=O)N
Canonical_SMILES	OCC(OCn1cnc2c1nc(N)[nH]c2=O)CO
InChI	1/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)/f/h13H,10H2
InChI_3D	1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
AuxInfo	1/1/N:6,7,1,8,9,2,3,4,5,14,10,11,13,12,16,17,15,18/E:(1,2)(15,16)/F:m/E:m/rA:31nCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHH/rB:;d2;s2;;;;;s6s7;d1s2;s3d5;s1s3s8;s4s5;s5;d4;s6;s7;s8s9;s1;s6;s6;s7;s7;s8;s8;s9;s13;s14;s14;s16;s17;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.8016,-4.9885,0;3.7038,-4.3705,0;2.1348,-2.7774,0;2.7527,-4.6795,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;.8506,-5.2975,0;4.6549,-4.0616,0;2.4437,-3.7284,0;2.9178,-1.0115,0;1.9561,-5.464,0;1.6472,-4.5129,0;3.5493,-3.895,0;3.8583,-4.8461,0;2.6103,-2.6229,0;1.6592,-2.9319,0;2.9072,-5.1551,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;.7466,-5.7865,0;4.7588,-3.5725,0;
Duplicates	DB01004
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01004.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01004.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01004.sdf