CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03609_t0 (3890)

Formula C₁₀H₁₃N₅O₄

MW 267.24

InChIKey OROIAVZITJBGSM-VMIOWZCSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

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 -1.97

logP -1.0763

PSA 139.28

MR 64.3377

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.73582

PM7_Total_Energy_ev -3514.34979

PM7_Electronic_Energy_ev -22980.52853

PM7_Dipole_Debye 12.53806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.113

PM7_LUMO_Energy_ev -0.057

PM7_COSMO_Area_square_ang 266.43

PM7_COSMO_Volue_cubic_ang 289.73

PM7_Electron_Affinity_ev 0.057

PM7_Ionization_Energy_ev 9.113

PM7_Energy_Gap_ev 9.056

PM7_Global_Hardness_ev 4.528

PM7_Global_Softness_ev 0.22084805653710246

PM7_Chemical_Potential_ev -4.585

PM7_Electronigativity_ev 4.585

PM7_Back_Donation_Energy_ev -1.132

PM7_Electrophilicity_ev 2.3213587676678444

OPENEYE_Name 2-amino-9-[(2~{R},3~{R},5~{S})-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3~{H}-purin-6-one

SMILES c1nc2c(n1C3C(CC(O3)CO)O)[nH]c(nc2=O)N

Canonical_SMILES Nc1nc(=O)c2c([nH]1)n([C@@H]1O[C@@H](C[C@H]1O)CO)cn2

InChI 1/C10H13N5O4/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)/f/h13H,11H2

InChI_3D 1S/C10H13N5O4/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,9+/m0/s1

AuxInfo 1/1/N:6,10,1,8,7,2,3,4,9,5,15,11,14,12,13,19,18,16,17/F:m/rA:32cCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s4d5;s1s3s9;s3s5;s5;d4;s8s9;s7;s10;s1;s6;s6;s7;s8;s9;s10;s10;s14;s15;s15;s18;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;3.0528,-2.3694,0;.4908,-3.7742,0;5.5641,-1.0769,0;2.9178,-1.0115,0;3.0655,-4.4581,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;-.0003,-2.5116,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;.241,-4.2073,0;6.0529,-1.1821,0;

Duplicates DB03609_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03609_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03609_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03609_t0.sdf

Formula	C₁₀H₁₃N₅O₄
MW	267.24
InChIKey	OROIAVZITJBGSM-VMIOWZCSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
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	-1.97
logP	-1.0763
PSA	139.28
MR	64.3377
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.73582
PM7_Total_Energy_ev	-3514.34979
PM7_Electronic_Energy_ev	-22980.52853
PM7_Dipole_Debye	12.53806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.113
PM7_LUMO_Energy_ev	-0.057
PM7_COSMO_Area_square_ang	266.43
PM7_COSMO_Volue_cubic_ang	289.73
PM7_Electron_Affinity_ev	0.057
PM7_Ionization_Energy_ev	9.113
PM7_Energy_Gap_ev	9.056
PM7_Global_Hardness_ev	4.528
PM7_Global_Softness_ev	0.22084805653710246
PM7_Chemical_Potential_ev	-4.585
PM7_Electronigativity_ev	4.585
PM7_Back_Donation_Energy_ev	-1.132
PM7_Electrophilicity_ev	2.3213587676678444
OPENEYE_Name	2-amino-9-[(2~{R},3~{R},5~{S})-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3~{H}-purin-6-one
SMILES	c1nc2c(n1C3C(CC(O3)CO)O)[nH]c(nc2=O)N
Canonical_SMILES	Nc1nc(=O)c2c([nH]1)n([C@@H]1O[C@@H](C[C@H]1O)CO)cn2
InChI	1/C10H13N5O4/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)/f/h13H,11H2
InChI_3D	1S/C10H13N5O4/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,9+/m0/s1
AuxInfo	1/1/N:6,10,1,8,7,2,3,4,9,5,15,11,14,12,13,19,18,16,17/F:m/rA:32cCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s4d5;s1s3s9;s3s5;s5;d4;s8s9;s7;s10;s1;s6;s6;s7;s8;s9;s10;s10;s14;s15;s15;s18;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;3.0528,-2.3694,0;.4908,-3.7742,0;5.5641,-1.0769,0;2.9178,-1.0115,0;3.0655,-4.4581,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;-.0003,-2.5116,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;.241,-4.2073,0;6.0529,-1.1821,0;
Duplicates	DB03609_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03609_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03609_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03609_t0.sdf