CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13776 (11561)

Formula C₉H₁₂IN₃O₄

MW 353.12

InChIKey WEVJJMPVVFNAHZ-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

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 -0.54

logP -0.348

PSA 110.6

MR 67.403

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.4097

PM7_Total_Energy_ev -3230.25251

PM7_Electronic_Energy_ev -20084.50125

PM7_Dipole_Debye 6.35403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev -0.483

PM7_COSMO_Area_square_ang 262.15

PM7_COSMO_Volue_cubic_ang 290.83

PM7_Electron_Affinity_ev 0.483

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -4.674

PM7_Electronigativity_ev 4.674

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 2.606332140300644

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

SMILES c1c(c(nc(=O)n1C2CC(C(O2)CO)O)N)I

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(nc1=O)N

InChI 1/C9H12IN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/f/h11H2

InChI_3D 1S/C9H12IN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1

AuxInfo 1/1/N:5,1,9,2,6,7,8,3,4,17,12,10,11,16,15,13,14/F:m/rA:29cCCCCCCCCCNNNOOOOIHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s7;d3s4;s1s4s8;s3;d4;s7s8;s6;s9;s2;s1;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;-.8653,-.5012,0;-.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 DB13776

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13776.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13776.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13776.sdf

Formula	C₉H₁₂IN₃O₄
MW	353.12
InChIKey	WEVJJMPVVFNAHZ-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
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	-0.54
logP	-0.348
PSA	110.6
MR	67.403
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.4097
PM7_Total_Energy_ev	-3230.25251
PM7_Electronic_Energy_ev	-20084.50125
PM7_Dipole_Debye	6.35403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	-0.483
PM7_COSMO_Area_square_ang	262.15
PM7_COSMO_Volue_cubic_ang	290.83
PM7_Electron_Affinity_ev	0.483
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-4.674
PM7_Electronigativity_ev	4.674
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	2.606332140300644
OPENEYE_Name	4-amino-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-iodo-pyrimidin-2-one
SMILES	c1c(c(nc(=O)n1C2CC(C(O2)CO)O)N)I
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(nc1=O)N
InChI	1/C9H12IN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/f/h11H2
InChI_3D	1S/C9H12IN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1
AuxInfo	1/1/N:5,1,9,2,6,7,8,3,4,17,12,10,11,16,15,13,14/F:m/rA:29cCCCCCCCCCNNNOOOOIHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s7;d3s4;s1s4s8;s3;d4;s7s8;s6;s9;s2;s1;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;-.8653,-.5012,0;-.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	DB13776
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13776.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13776.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13776.sdf