CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43263 (13220)

Formula C₉H₁₃IN₃O₇P

MW 433.1

InChIKey JYCZFDPCUJKMMG-YGRXQZGMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.23

logP -0.231

PSA 166.94

MR 78.3133

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.37676

PM7_Total_Energy_ev -4308.38679

PM7_Electronic_Energy_ev -28360.52999

PM7_Dipole_Debye 5.89823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 306.55

PM7_COSMO_Volue_cubic_ang 354.07

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 8.192

PM7_Global_Hardness_ev 4.096

PM7_Global_Softness_ev 0.244140625

PM7_Chemical_Potential_ev -4.753

PM7_Electronigativity_ev 4.753

PM7_Back_Donation_Energy_ev -1.024

PM7_Electrophilicity_ev 2.7576915283203123

OPENEYE_Name [(2~{R},3~{S},5~{R})-5-(4-amino-5-iodo-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

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

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

InChI 1/C9H13IN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14H,1,3H2,(H2,11,12,15)(H2,16,17,18)/f/h16-17H,11H2

InChI_3D 1S/C9H13IN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14H,1,3H2,(H2,11,12,15)(H2,16,17,18)/t5-,6+,7+/m0/s1

AuxInfo 1/1/N:5,1,9,2,6,7,8,3,4,21,12,10,11,16,13,14,17,18,19,15,20/E:(16,17,18)/F:5,1,9,2,6,7,8,3,4,21,12,10,11,16,13,17,18,14,19,15,20/E:(16,17)/rA:34cCCCCCCCCCNNNOOOOOOOPIHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s7;d3s4;s1s4s8;s3;d4;;s7s8;s6;;;s9;d14s17s18s19;s2;s1;s5;s5;s6;s7;s8;s9;s9;s12;s12;s16;s17;s18;/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;-4.6537,.9597,0;-.1273,2.406,0;-1.0843,5.1667,0;-4.2843,2.3248,0;-3.2886,.5903,0;-2.9192,1.9554,0;-3.7865,1.4576,0;-.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;-4.7843,2.3261,0;-2.7886,.5891,0;

Duplicates ChEBI43263

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43263.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43263.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43263.sdf

Formula	C₉H₁₃IN₃O₇P
MW	433.1
InChIKey	JYCZFDPCUJKMMG-YGRXQZGMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.23
logP	-0.231
PSA	166.94
MR	78.3133
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.37676
PM7_Total_Energy_ev	-4308.38679
PM7_Electronic_Energy_ev	-28360.52999
PM7_Dipole_Debye	5.89823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	306.55
PM7_COSMO_Volue_cubic_ang	354.07
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	8.192
PM7_Global_Hardness_ev	4.096
PM7_Global_Softness_ev	0.244140625
PM7_Chemical_Potential_ev	-4.753
PM7_Electronigativity_ev	4.753
PM7_Back_Donation_Energy_ev	-1.024
PM7_Electrophilicity_ev	2.7576915283203123
OPENEYE_Name	[(2~{R},3~{S},5~{R})-5-(4-amino-5-iodo-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1c(c(nc(=O)n1C2CC(C(O2)COP(=O)(O)O)O)N)I
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(I)c(nc1=O)N
InChI	1/C9H13IN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14H,1,3H2,(H2,11,12,15)(H2,16,17,18)/f/h16-17H,11H2
InChI_3D	1S/C9H13IN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14H,1,3H2,(H2,11,12,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
AuxInfo	1/1/N:5,1,9,2,6,7,8,3,4,21,12,10,11,16,13,14,17,18,19,15,20/E:(16,17,18)/F:5,1,9,2,6,7,8,3,4,21,12,10,11,16,13,17,18,14,19,15,20/E:(16,17)/rA:34cCCCCCCCCCNNNOOOOOOOPIHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s7;d3s4;s1s4s8;s3;d4;;s7s8;s6;;;s9;d14s17s18s19;s2;s1;s5;s5;s6;s7;s8;s9;s9;s12;s12;s16;s17;s18;/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;-4.6537,.9597,0;-.1273,2.406,0;-1.0843,5.1667,0;-4.2843,2.3248,0;-3.2886,.5903,0;-2.9192,1.9554,0;-3.7865,1.4576,0;-.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;-4.7843,2.3261,0;-2.7886,.5891,0;
Duplicates	ChEBI43263
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43263.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43263.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43263.sdf