CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06485 (5879)

Formula C₉H₁₁IN₂O₄

MW 338.1

InChIKey XIJXHOVKJAXCGJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP -0.5114

PSA 84.58

MR 62.9986

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.70986

PM7_Total_Energy_ev -3030.08085

PM7_Electronic_Energy_ev -18204.90855

PM7_Dipole_Debye 6.98833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 251.59

PM7_COSMO_Volue_cubic_ang 278.02

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 7.973

PM7_Global_Hardness_ev 3.9865

PM7_Global_Softness_ev 0.25084660729963626

PM7_Chemical_Potential_ev -4.8835

PM7_Electronigativity_ev 4.8835

PM7_Back_Donation_Energy_ev -0.996625

PM7_Electrophilicity_ev 2.9911667189263764

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

SMILES c1c(cnc(=O)n1C2CC(C(O2)CO)O)I

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)cnc1=O

InChI 1/C9H11IN2O4/c10-5-2-11-9(15)12(3-5)8-1-6(14)7(4-13)16-8/h2-3,6-8,13-14H,1,4H2

InChI_3D 1S/C9H11IN2O4/c10-5-2-11-9(15)12(3-5)8-1-6(14)7(4-13)16-8/h2-3,6-8,13-14H,1,4H2/t6-,7+,8+/m0/s1

AuxInfo 1/0/N:5,2,1,9,3,6,7,8,4,16,10,11,15,14,12,13/rA:27cCCCCCCCCCNNOOOOIHHHHHHHHHHH/rB:;d1s2;;;s5;s6;s5;s7;d2s4;s1s4s8;d4;s7s8;s6;s9;s3;s1;s2;s5;s5;s6;s7;s8;s9;s9;s14;s15;/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;2.6023,1.5026,0;-.1273,2.406,0;-1.0843,5.1667,0;-2.9192,1.9554,0;-.8653,-.5012,0;-.4337,1.2538,0;.8674,-.9976,0;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;-.9789,5.6555,0;-2.9205,1.4554,0;

Duplicates DB06485

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06485.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06485.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06485.sdf

Formula	C₉H₁₁IN₂O₄
MW	338.1
InChIKey	XIJXHOVKJAXCGJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	-0.5114
PSA	84.58
MR	62.9986
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.70986
PM7_Total_Energy_ev	-3030.08085
PM7_Electronic_Energy_ev	-18204.90855
PM7_Dipole_Debye	6.98833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	251.59
PM7_COSMO_Volue_cubic_ang	278.02
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	7.973
PM7_Global_Hardness_ev	3.9865
PM7_Global_Softness_ev	0.25084660729963626
PM7_Chemical_Potential_ev	-4.8835
PM7_Electronigativity_ev	4.8835
PM7_Back_Donation_Energy_ev	-0.996625
PM7_Electrophilicity_ev	2.9911667189263764
OPENEYE_Name	1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-iodo-pyrimidin-2-one
SMILES	c1c(cnc(=O)n1C2CC(C(O2)CO)O)I
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)cnc1=O
InChI	1/C9H11IN2O4/c10-5-2-11-9(15)12(3-5)8-1-6(14)7(4-13)16-8/h2-3,6-8,13-14H,1,4H2
InChI_3D	1S/C9H11IN2O4/c10-5-2-11-9(15)12(3-5)8-1-6(14)7(4-13)16-8/h2-3,6-8,13-14H,1,4H2/t6-,7+,8+/m0/s1
AuxInfo	1/0/N:5,2,1,9,3,6,7,8,4,16,10,11,15,14,12,13/rA:27cCCCCCCCCCNNOOOOIHHHHHHHHHHH/rB:;d1s2;;;s5;s6;s5;s7;d2s4;s1s4s8;d4;s7s8;s6;s9;s3;s1;s2;s5;s5;s6;s7;s8;s9;s9;s14;s15;/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;2.6023,1.5026,0;-.1273,2.406,0;-1.0843,5.1667,0;-2.9192,1.9554,0;-.8653,-.5012,0;-.4337,1.2538,0;.8674,-.9976,0;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;-.9789,5.6555,0;-2.9205,1.4554,0;
Duplicates	DB06485
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06485.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06485.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06485.sdf