CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00442_t1 (451)

Formula C₁₂H₁₅N₅O₃

MW 277.28

InChIKey QDGZDCVAUDNJFG-JLOFHYGUNA-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 -46.28305

PM7_Total_Energy_ev -3492.2503

PM7_Electronic_Energy_ev -24117.16607

PM7_Dipole_Debye 6.4337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev -0.197

PM7_COSMO_Area_square_ang 279.01

PM7_COSMO_Volue_cubic_ang 314.02

PM7_Electron_Affinity_ev 0.197

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 8.653

PM7_Global_Hardness_ev 4.3265

PM7_Global_Softness_ev 0.23113371085172774

PM7_Chemical_Potential_ev -4.5235

PM7_Electronigativity_ev 4.5235

PM7_Back_Donation_Energy_ev -1.081625

PM7_Electrophilicity_ev 2.3647350340922224

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

SMILES c1nc2c(n1C3C(=C)C(C(C3)O)CO)nc([nH]c2=O)N

Canonical_SMILES OC[C@@H]1[C@@H](O)C[C@@H](C1=C)n1cnc2c1nc(N)[nH]c2=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/h16H,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;s4s6;s1s3s10;s3d6;s6;d4;s11;s12;s1;s7;s7;s8;s8;s9;s10;s11;s12;s12;s14;s17;s17;s19;s20;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.8662,-4.3588,0;-.868,-1.5137,0;4.6065,-4.542,0;1.3841,-3.7001,0;2.1968,-5.1036,0;2.3665,-3.4907,0;1.2839,-4.6953,0;3.6127,-6.1321,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;.7437,-6.3598,0;4.4217,-6.7199,0;2.9178,-1.0115,0;4.9005,-4.1376,0;4.8098,-4.9988,0;.8841,-3.7017,0;1.3309,-3.2029,0;1.9465,-5.5364,0;2.8234,-3.2876,0;.7946,-4.5925,0;3.9065,-5.7276,0;3.3188,-6.5367,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;.2547,-6.464,0;4.8785,-6.5164,0;

Duplicates DB00442_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00442_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00442_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00442_t1.sdf

Formula	C₁₂H₁₅N₅O₃
MW	277.28
InChIKey	QDGZDCVAUDNJFG-JLOFHYGUNA-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	-46.28305
PM7_Total_Energy_ev	-3492.2503
PM7_Electronic_Energy_ev	-24117.16607
PM7_Dipole_Debye	6.4337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	-0.197
PM7_COSMO_Area_square_ang	279.01
PM7_COSMO_Volue_cubic_ang	314.02
PM7_Electron_Affinity_ev	0.197
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	8.653
PM7_Global_Hardness_ev	4.3265
PM7_Global_Softness_ev	0.23113371085172774
PM7_Chemical_Potential_ev	-4.5235
PM7_Electronigativity_ev	4.5235
PM7_Back_Donation_Energy_ev	-1.081625
PM7_Electrophilicity_ev	2.3647350340922224
OPENEYE_Name	2-amino-9-[(1~{S},3~{R},4~{S})-4-hydroxy-3-(hydroxymethyl)-2-methylene-cyclopentyl]-1~{H}-purin-6-one
SMILES	c1nc2c(n1C3C(=C)C(C(C3)O)CO)nc([nH]c2=O)N
Canonical_SMILES	OC[C@@H]1[C@@H](O)C[C@@H](C1=C)n1cnc2c1nc(N)[nH]c2=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/h16H,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;s4s6;s1s3s10;s3d6;s6;d4;s11;s12;s1;s7;s7;s8;s8;s9;s10;s11;s12;s12;s14;s17;s17;s19;s20;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.8662,-4.3588,0;-.868,-1.5137,0;4.6065,-4.542,0;1.3841,-3.7001,0;2.1968,-5.1036,0;2.3665,-3.4907,0;1.2839,-4.6953,0;3.6127,-6.1321,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;.7437,-6.3598,0;4.4217,-6.7199,0;2.9178,-1.0115,0;4.9005,-4.1376,0;4.8098,-4.9988,0;.8841,-3.7017,0;1.3309,-3.2029,0;1.9465,-5.5364,0;2.8234,-3.2876,0;.7946,-4.5925,0;3.9065,-5.7276,0;3.3188,-6.5367,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;.2547,-6.464,0;4.8785,-6.5164,0;
Duplicates	DB00442_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00442_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00442_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00442_t1.sdf