CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02985_t1 (3271)

Formula C₅H₄IN₅O

MW 277.02

InChIKey SXGFECRAKVVEJT-XGXRRXKRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 0.4142

PSA 100.45

MR 51.6308

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.61063

PM7_Total_Energy_ev -2116.82337

PM7_Electronic_Energy_ev -10385.27589

PM7_Dipole_Debye 3.80572

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.015

PM7_LUMO_Energy_ev -0.581

PM7_COSMO_Area_square_ang 194.7

PM7_COSMO_Volue_cubic_ang 194.28

PM7_Electron_Affinity_ev 0.581

PM7_Ionization_Energy_ev 9.015

PM7_Energy_Gap_ev 8.434

PM7_Global_Hardness_ev 4.217

PM7_Global_Softness_ev 0.23713540431586436

PM7_Chemical_Potential_ev -4.798

PM7_Electronigativity_ev 4.798

PM7_Back_Donation_Energy_ev -1.05425

PM7_Electrophilicity_ev 2.729523832108134

OPENEYE_Name 2-amino-8-iodo-1,7-dihydropurin-6-one

SMILES c12c(nc([nH]1)I)nc([nH]c2=O)N

Canonical_SMILES Nc1nc2nc([nH]c2c(=O)[nH]1)I

InChI 1/C5H4IN5O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H4,7,8,9,10,11,12)/f/h8,11H,7H2

InChI_3D 1S/C5H4IN5O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H4,7,8,9,10,11,12)

AuxInfo 1/1/N:1,2,4,3,5,12,10,8,6,9,7,11/F:m/rA:16nCCCCCNNNNNOIHHHH/rB:d1;;s1;;s2d3;s4s5;s1s3;s2d5;s5;d4;s3;s7;s8;s10;s10;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;1.8258,-1.8263,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;3.4178,-1.0114,0;-1.3017,-.2592,0;1.9803,.2786,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;

Duplicates DB02985_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02985_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02985_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02985_t1.sdf

Formula	C₅H₄IN₅O
MW	277.02
InChIKey	SXGFECRAKVVEJT-XGXRRXKRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	0.4142
PSA	100.45
MR	51.6308
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.61063
PM7_Total_Energy_ev	-2116.82337
PM7_Electronic_Energy_ev	-10385.27589
PM7_Dipole_Debye	3.80572
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.015
PM7_LUMO_Energy_ev	-0.581
PM7_COSMO_Area_square_ang	194.7
PM7_COSMO_Volue_cubic_ang	194.28
PM7_Electron_Affinity_ev	0.581
PM7_Ionization_Energy_ev	9.015
PM7_Energy_Gap_ev	8.434
PM7_Global_Hardness_ev	4.217
PM7_Global_Softness_ev	0.23713540431586436
PM7_Chemical_Potential_ev	-4.798
PM7_Electronigativity_ev	4.798
PM7_Back_Donation_Energy_ev	-1.05425
PM7_Electrophilicity_ev	2.729523832108134
OPENEYE_Name	2-amino-8-iodo-1,7-dihydropurin-6-one
SMILES	c12c(nc([nH]1)I)nc([nH]c2=O)N
Canonical_SMILES	Nc1nc2nc([nH]c2c(=O)[nH]1)I
InChI	1/C5H4IN5O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H4,7,8,9,10,11,12)/f/h8,11H,7H2
InChI_3D	1S/C5H4IN5O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H4,7,8,9,10,11,12)
AuxInfo	1/1/N:1,2,4,3,5,12,10,8,6,9,7,11/F:m/rA:16nCCCCCNNNNNOIHHHH/rB:d1;;s1;;s2d3;s4s5;s1s3;s2d5;s5;d4;s3;s7;s8;s10;s10;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;1.8258,-1.8263,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;3.4178,-1.0114,0;-1.3017,-.2592,0;1.9803,.2786,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;
Duplicates	DB02985_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02985_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02985_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02985_t1.sdf