CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02594 (2870)

Formula C₉H₁₃N₃O₄

MW 227.22

InChIKey CKTSBUTUHBMZGZ-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.64

logP -0.9526

PSA 110.6

MR 54.686

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.13988

PM7_Total_Energy_ev -3020.57895

PM7_Electronic_Energy_ev -18426.02115

PM7_Dipole_Debye 7.58961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.49

PM7_LUMO_Energy_ev -0.13

PM7_COSMO_Area_square_ang 235.63

PM7_COSMO_Volue_cubic_ang 253.46

PM7_Electron_Affinity_ev 0.13

PM7_Ionization_Energy_ev 9.49

PM7_Energy_Gap_ev 9.36

PM7_Global_Hardness_ev 4.68

PM7_Global_Softness_ev 0.21367521367521367

PM7_Chemical_Potential_ev -4.81

PM7_Electronigativity_ev 4.81

PM7_Back_Donation_Energy_ev -1.17

PM7_Electrophilicity_ev 2.4718055555555556

OPENEYE_Name 4-amino-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one

SMILES c1cn(c(=O)nc1N)C2CC(C(O2)CO)O

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(nc1=O)N

InChI 1/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/f/h10H2

InChI_3D 1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1

AuxInfo 1/1/N:1,2,5,9,6,7,3,8,4,12,10,11,16,15,13,14/F:m/rA:29cCCCCCCCCCNNNOOOOHHHHHHHHHHHHH/rB:d1;s1;;;s5;s6;s5;s7;d3s4;s2s4s8;s3;d4;s7s8;s6;s9;s1;s2;s5;s5;s6;s7;s8;s9;s9;s12;s12;s15;s16;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1273,2.406,0;-1.0843,5.1667,0;-2.9192,1.9554,0;-.4327,-.2506,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.803,2.0196,0;-2.3009,2.8869,0;.4344,-1.7476,0;1.3004,-1.7476,0;-.9789,5.6555,0;-2.9205,1.4554,0;

Duplicates DB02594

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02594.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02594.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02594.sdf

Formula	C₉H₁₃N₃O₄
MW	227.22
InChIKey	CKTSBUTUHBMZGZ-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.64
logP	-0.9526
PSA	110.6
MR	54.686
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.13988
PM7_Total_Energy_ev	-3020.57895
PM7_Electronic_Energy_ev	-18426.02115
PM7_Dipole_Debye	7.58961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.49
PM7_LUMO_Energy_ev	-0.13
PM7_COSMO_Area_square_ang	235.63
PM7_COSMO_Volue_cubic_ang	253.46
PM7_Electron_Affinity_ev	0.13
PM7_Ionization_Energy_ev	9.49
PM7_Energy_Gap_ev	9.36
PM7_Global_Hardness_ev	4.68
PM7_Global_Softness_ev	0.21367521367521367
PM7_Chemical_Potential_ev	-4.81
PM7_Electronigativity_ev	4.81
PM7_Back_Donation_Energy_ev	-1.17
PM7_Electrophilicity_ev	2.4718055555555556
OPENEYE_Name	4-amino-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one
SMILES	c1cn(c(=O)nc1N)C2CC(C(O2)CO)O
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(nc1=O)N
InChI	1/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/f/h10H2
InChI_3D	1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
AuxInfo	1/1/N:1,2,5,9,6,7,3,8,4,12,10,11,16,15,13,14/F:m/rA:29cCCCCCCCCCNNNOOOOHHHHHHHHHHHHH/rB:d1;s1;;;s5;s6;s5;s7;d3s4;s2s4s8;s3;d4;s7s8;s6;s9;s1;s2;s5;s5;s6;s7;s8;s9;s9;s12;s12;s15;s16;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1273,2.406,0;-1.0843,5.1667,0;-2.9192,1.9554,0;-.4327,-.2506,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.803,2.0196,0;-2.3009,2.8869,0;.4344,-1.7476,0;1.3004,-1.7476,0;-.9789,5.6555,0;-2.9205,1.4554,0;
Duplicates	DB02594
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02594.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02594.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02594.sdf