CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12901 (10671)

Formula C₉H₁₁FIN₃O₄

MW 371.11

InChIKey GIMSJJHKKXRFGV-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

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 -0.88

logP -0.4

PSA 110.6

MR 67.454

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.51217

PM7_Total_Energy_ev -3682.15968

PM7_Electronic_Energy_ev -22789.22178

PM7_Dipole_Debye 5.30297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -0.502

PM7_COSMO_Area_square_ang 264.55

PM7_COSMO_Volue_cubic_ang 297.26

PM7_Electron_Affinity_ev 0.502

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 8.372

PM7_Global_Hardness_ev 4.186

PM7_Global_Softness_ev 0.23889154323936931

PM7_Chemical_Potential_ev -4.688

PM7_Electronigativity_ev 4.688

PM7_Back_Donation_Energy_ev -1.0465

PM7_Electrophilicity_ev 2.625100812231247

OPENEYE_Name 4-amino-1-[(2~{R},3~{S},4~{R},5~{R})-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-iodo-pyrimidin-2-one

SMILES c1c(c(nc(=O)n1C2C(C(C(O2)CO)O)F)N)I

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

InChI 1/C9H11FIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/f/h12H2

InChI_3D 1S/C9H11FIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6-,8-/m1/s1

AuxInfo 1/1/N:1,9,2,7,6,5,3,8,4,17,18,12,10,11,16,15,13,14/F:m/rA:29cCCCCCCCCCNNNOOOOFIHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s7;d3s4;s1s4s8;s3;d4;s7s8;s5;s9;s6;s2;s1;s5;s6;s7;s8;s9;s9;s12;s12;s15;s16;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1318,2.4083,0;1.2364,5.4098,0;-2.9195,1.9549,0;2.0255,3.1841,0;-.8653,-.5012,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.3012,2.8864,0;-1.8033,2.0191,0;.4344,-1.7476,0;1.3004,-1.7476,0;1.0331,5.8666,0;-3.3519,2.206,0;

Duplicates DB12901

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12901.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12901.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12901.sdf

Formula	C₉H₁₁FIN₃O₄
MW	371.11
InChIKey	GIMSJJHKKXRFGV-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
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	-0.88
logP	-0.4
PSA	110.6
MR	67.454
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.51217
PM7_Total_Energy_ev	-3682.15968
PM7_Electronic_Energy_ev	-22789.22178
PM7_Dipole_Debye	5.30297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-0.502
PM7_COSMO_Area_square_ang	264.55
PM7_COSMO_Volue_cubic_ang	297.26
PM7_Electron_Affinity_ev	0.502
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	8.372
PM7_Global_Hardness_ev	4.186
PM7_Global_Softness_ev	0.23889154323936931
PM7_Chemical_Potential_ev	-4.688
PM7_Electronigativity_ev	4.688
PM7_Back_Donation_Energy_ev	-1.0465
PM7_Electrophilicity_ev	2.625100812231247
OPENEYE_Name	4-amino-1-[(2~{R},3~{S},4~{R},5~{R})-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-iodo-pyrimidin-2-one
SMILES	c1c(c(nc(=O)n1C2C(C(C(O2)CO)O)F)N)I
Canonical_SMILES	OC[C@H]1O[C@H]([C@H]([C@@H]1O)F)n1cc(I)c(nc1=O)N
InChI	1/C9H11FIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/f/h12H2
InChI_3D	1S/C9H11FIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6-,8-/m1/s1
AuxInfo	1/1/N:1,9,2,7,6,5,3,8,4,17,18,12,10,11,16,15,13,14/F:m/rA:29cCCCCCCCCCNNNOOOOFIHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s7;d3s4;s1s4s8;s3;d4;s7s8;s5;s9;s6;s2;s1;s5;s6;s7;s8;s9;s9;s12;s12;s15;s16;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1318,2.4083,0;1.2364,5.4098,0;-2.9195,1.9549,0;2.0255,3.1841,0;-.8653,-.5012,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.3012,2.8864,0;-1.8033,2.0191,0;.4344,-1.7476,0;1.3004,-1.7476,0;1.0331,5.8666,0;-3.3519,2.206,0;
Duplicates	DB12901
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12901.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12901.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12901.sdf