CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02416 (2686)

Formula C₁₀H₁₄IN₅O₄

MW 395.16

InChIKey IPMOTTQXPAXTMS-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.5

logP -0.769

PSA 136.99

MR 82.9875

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.86877

PM7_Total_Energy_ev -3751.26199

PM7_Electronic_Energy_ev -26189.16002

PM7_Dipole_Debye 1.80657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.067

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 282.95

PM7_COSMO_Volue_cubic_ang 333.38

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 9.067

PM7_Energy_Gap_ev 8.36

PM7_Global_Hardness_ev 4.18

PM7_Global_Softness_ev 0.23923444976076555

PM7_Chemical_Potential_ev -4.887

PM7_Electronigativity_ev 4.887

PM7_Back_Donation_Energy_ev -1.045

PM7_Electrophilicity_ev 2.8567905502392343

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-[(1~{R},3~{R})-4-amino-3-iodo-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1nc2c(c(n1)N)C(NN2C3C(C(C(O3)CO)O)O)I

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1N[C@@H](c2c1ncnc2N)I

InChI 1/C10H14IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-7,10,15,17-19H,1H2,(H2,12,13,14)/f/h12H2

InChI_3D 1S/C10H14IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-7,10,15,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,7+,10-/m1/s1

AuxInfo 1/1/N:10,1,8,2,6,7,5,4,3,9,20,15,12,11,13,14,19,17,18,16/F:m/rA:34cCCCCCCCCCCNNNNNOOOOIHHHHHHHHHHHHHH/rB:;d2;s2;s2;;s6;s6;s7;s8;d1s3;s1d4;s5;s3s9s13;s4;s8s9;s6;s7;s10;s5;s1;s5;s6;s7;s8;s9;s10;s10;s13;s15;s15;s17;s18;s19;/rC:-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;1.8258,-.1969,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;1.4191,.7167,0;-1.3007,-1.7643,0;2.2588,.0531,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;2.9178,-1.0115,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;

Duplicates DB02416

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02416.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02416.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02416.sdf

Formula	C₁₀H₁₄IN₅O₄
MW	395.16
InChIKey	IPMOTTQXPAXTMS-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.5
logP	-0.769
PSA	136.99
MR	82.9875
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.86877
PM7_Total_Energy_ev	-3751.26199
PM7_Electronic_Energy_ev	-26189.16002
PM7_Dipole_Debye	1.80657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.067
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	282.95
PM7_COSMO_Volue_cubic_ang	333.38
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	9.067
PM7_Energy_Gap_ev	8.36
PM7_Global_Hardness_ev	4.18
PM7_Global_Softness_ev	0.23923444976076555
PM7_Chemical_Potential_ev	-4.887
PM7_Electronigativity_ev	4.887
PM7_Back_Donation_Energy_ev	-1.045
PM7_Electrophilicity_ev	2.8567905502392343
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-[(1~{R},3~{R})-4-amino-3-iodo-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1nc2c(c(n1)N)C(NN2C3C(C(C(O3)CO)O)O)I
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1N[C@@H](c2c1ncnc2N)I
InChI	1/C10H14IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-7,10,15,17-19H,1H2,(H2,12,13,14)/f/h12H2
InChI_3D	1S/C10H14IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-7,10,15,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,7+,10-/m1/s1
AuxInfo	1/1/N:10,1,8,2,6,7,5,4,3,9,20,15,12,11,13,14,19,17,18,16/F:m/rA:34cCCCCCCCCCCNNNNNOOOOIHHHHHHHHHHHHHH/rB:;d2;s2;s2;;s6;s6;s7;s8;d1s3;s1d4;s5;s3s9s13;s4;s8s9;s6;s7;s10;s5;s1;s5;s6;s7;s8;s9;s10;s10;s13;s15;s15;s17;s18;s19;/rC:-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;1.8258,-.1969,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;1.4191,.7167,0;-1.3007,-1.7643,0;2.2588,.0531,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;2.9178,-1.0115,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;
Duplicates	DB02416
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02416.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02416.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02416.sdf