CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00442_t0 (450)

Formula C₁₂H₁₅N₅O₃

MW 277.28

InChIKey QDGZDCVAUDNJFG-QZINJFTLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.51

logP -0.2466

PSA 130.05

MR 72.3927

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.25941

PM7_Total_Energy_ev -3491.58681

PM7_Electronic_Energy_ev -24105.55567

PM7_Dipole_Debye 12.52581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev 0.043

PM7_COSMO_Area_square_ang 279.32

PM7_COSMO_Volue_cubic_ang 314.38

PM7_Electron_Affinity_ev -0.043

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 9.101

PM7_Global_Hardness_ev 4.5505

PM7_Global_Softness_ev 0.21975607076145479

PM7_Chemical_Potential_ev -4.5075

PM7_Electronigativity_ev 4.5075

PM7_Back_Donation_Energy_ev -1.137625

PM7_Electrophilicity_ev 2.232453164487419

OPENEYE_Name 2-amino-9-[(1~{S},3~{R},4~{S})-4-hydroxy-3-(hydroxymethyl)-2-methylene-cyclopentyl]-3~{H}-purin-6-one

SMILES c1nc2c(n1C3C(=C)C(C(C3)O)CO)[nH]c(nc2=O)N

Canonical_SMILES OC[C@@H]1[C@@H](O)C[C@@H](C1=C)n1cnc2c1[nH]c(N)nc2=O

InChI 1/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/f/h15H,13H2

InChI_3D 1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1

AuxInfo 1/1/N:7,8,12,1,5,9,10,11,2,3,4,6,17,13,16,14,15,20,19,18/F:m/rA:35cCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;;s5;s5s8;s8s9;s9;d1s2;s4d6;s1s3s10;s3s6;s6;d4;s11;s12;s1;s7;s7;s8;s8;s9;s10;s11;s12;s12;s16;s17;s17;s19;s20;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.4724,-4.4867,0;-.868,-1.5137,0;1.172,-5.6578,0;3.2844,-3.0828,0;3.4517,-4.6959,0;2.3665,-3.4907,0;3.9503,-3.8291,0;2.9107,-6.3602,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;5.3657,-4.8583,0;2.6015,-7.3112,0;2.9178,-1.0115,0;.6965,-5.5033,0;1.276,-6.1468,0;3.6898,-2.7902,0;3.0352,-2.6493,0;3.9086,-4.899,0;1.8775,-3.5949,0;4.2858,-3.4583,0;2.4352,-6.2056,0;3.3862,-6.5148,0;-.0003,-2.5116,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;5.8225,-4.6551,0;2.1124,-7.4151,0;

Duplicates DB00442_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00442_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00442_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00442_t0.sdf

Formula	C₁₂H₁₅N₅O₃
MW	277.28
InChIKey	QDGZDCVAUDNJFG-QZINJFTLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.51
logP	-0.2466
PSA	130.05
MR	72.3927
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.25941
PM7_Total_Energy_ev	-3491.58681
PM7_Electronic_Energy_ev	-24105.55567
PM7_Dipole_Debye	12.52581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	0.043
PM7_COSMO_Area_square_ang	279.32
PM7_COSMO_Volue_cubic_ang	314.38
PM7_Electron_Affinity_ev	-0.043
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	9.101
PM7_Global_Hardness_ev	4.5505
PM7_Global_Softness_ev	0.21975607076145479
PM7_Chemical_Potential_ev	-4.5075
PM7_Electronigativity_ev	4.5075
PM7_Back_Donation_Energy_ev	-1.137625
PM7_Electrophilicity_ev	2.232453164487419
OPENEYE_Name	2-amino-9-[(1~{S},3~{R},4~{S})-4-hydroxy-3-(hydroxymethyl)-2-methylene-cyclopentyl]-3~{H}-purin-6-one
SMILES	c1nc2c(n1C3C(=C)C(C(C3)O)CO)[nH]c(nc2=O)N
Canonical_SMILES	OC[C@@H]1[C@@H](O)C[C@@H](C1=C)n1cnc2c1[nH]c(N)nc2=O
InChI	1/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/f/h15H,13H2
InChI_3D	1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1
AuxInfo	1/1/N:7,8,12,1,5,9,10,11,2,3,4,6,17,13,16,14,15,20,19,18/F:m/rA:35cCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;;s5;s5s8;s8s9;s9;d1s2;s4d6;s1s3s10;s3s6;s6;d4;s11;s12;s1;s7;s7;s8;s8;s9;s10;s11;s12;s12;s16;s17;s17;s19;s20;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.4724,-4.4867,0;-.868,-1.5137,0;1.172,-5.6578,0;3.2844,-3.0828,0;3.4517,-4.6959,0;2.3665,-3.4907,0;3.9503,-3.8291,0;2.9107,-6.3602,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;5.3657,-4.8583,0;2.6015,-7.3112,0;2.9178,-1.0115,0;.6965,-5.5033,0;1.276,-6.1468,0;3.6898,-2.7902,0;3.0352,-2.6493,0;3.9086,-4.899,0;1.8775,-3.5949,0;4.2858,-3.4583,0;2.4352,-6.2056,0;3.3862,-6.5148,0;-.0003,-2.5116,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;5.8225,-4.6551,0;2.1124,-7.4151,0;
Duplicates	DB00442_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00442_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00442_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00442_t0.sdf