CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13030 (10792)

Formula C₉H₁₁FN₂O₅

MW 246.2

InChIKey UIYWFOZZIZEEKJ-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.08

logP -1.8747

PSA 104.55

MR 53.1583

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.79493

PM7_Total_Energy_ev -3568.55252

PM7_Electronic_Energy_ev -21195.63115

PM7_Dipole_Debye 6.59437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.87

PM7_LUMO_Energy_ev -0.4

PM7_COSMO_Area_square_ang 234.2

PM7_COSMO_Volue_cubic_ang 257.42

PM7_Electron_Affinity_ev 0.4

PM7_Ionization_Energy_ev 9.87

PM7_Energy_Gap_ev 9.47

PM7_Global_Hardness_ev 4.735

PM7_Global_Softness_ev 0.21119324181626187

PM7_Chemical_Potential_ev -5.135

PM7_Electronigativity_ev 5.135

PM7_Back_Donation_Energy_ev -1.18375

PM7_Electrophilicity_ev 2.784395459345301

OPENEYE_Name 1-[(2~{R},3~{S},4~{R},5~{R})-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione

SMILES c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)CO)O)F

Canonical_SMILES OC[C@H]1O[C@H]([C@H]([C@@H]1O)F)n1ccc(=O)[nH]c1=O

InChI 1/C9H11FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,13,15H,3H2,(H,11,14,16)/f/h11H

InChI_3D 1S/C9H11FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,13,15H,3H2,(H,11,14,16)/t4-,6+,7-,8-/m1/s1

AuxInfo 1/1/N:1,2,9,7,3,6,5,8,4,17,10,11,16,12,15,13,14/F:m/rA:28cCCCCCCCCCNNOOOOOFHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s3s4;s2s4s8;d3;d4;s7s8;s5;s9;s6;s1;s2;s5;s6;s7;s8;s9;s9;s10;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;-.4327,-.2506,0;-.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;2.1675,-.2506,0;1.0331,5.8666,0;-3.3519,2.206,0;

Duplicates DB13030

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13030.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13030.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13030.sdf

Formula	C₉H₁₁FN₂O₅
MW	246.2
InChIKey	UIYWFOZZIZEEKJ-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.08
logP	-1.8747
PSA	104.55
MR	53.1583
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.79493
PM7_Total_Energy_ev	-3568.55252
PM7_Electronic_Energy_ev	-21195.63115
PM7_Dipole_Debye	6.59437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.87
PM7_LUMO_Energy_ev	-0.4
PM7_COSMO_Area_square_ang	234.2
PM7_COSMO_Volue_cubic_ang	257.42
PM7_Electron_Affinity_ev	0.4
PM7_Ionization_Energy_ev	9.87
PM7_Energy_Gap_ev	9.47
PM7_Global_Hardness_ev	4.735
PM7_Global_Softness_ev	0.21119324181626187
PM7_Chemical_Potential_ev	-5.135
PM7_Electronigativity_ev	5.135
PM7_Back_Donation_Energy_ev	-1.18375
PM7_Electrophilicity_ev	2.784395459345301
OPENEYE_Name	1-[(2~{R},3~{S},4~{R},5~{R})-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione
SMILES	c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)CO)O)F
Canonical_SMILES	OC[C@H]1O[C@H]([C@H]([C@@H]1O)F)n1ccc(=O)[nH]c1=O
InChI	1/C9H11FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,13,15H,3H2,(H,11,14,16)/f/h11H
InChI_3D	1S/C9H11FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,13,15H,3H2,(H,11,14,16)/t4-,6+,7-,8-/m1/s1
AuxInfo	1/1/N:1,2,9,7,3,6,5,8,4,17,10,11,16,12,15,13,14/F:m/rA:28cCCCCCCCCCNNOOOOOFHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s3s4;s2s4s8;d3;d4;s7s8;s5;s9;s6;s1;s2;s5;s6;s7;s8;s9;s9;s10;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;-.4327,-.2506,0;-.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;2.1675,-.2506,0;1.0331,5.8666,0;-3.3519,2.206,0;
Duplicates	DB13030
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13030.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13030.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13030.sdf