CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00441 (449)

Formula C₉H₁₁F₂N₃O₄

MW 263.2

InChIKey SDUQYLNIPVEERB-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 3

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 -1.46

logP -0.7074

PSA 110.6

MR 54.826

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.28858

PM7_Total_Energy_ev -3924.70731

PM7_Electronic_Energy_ev -23482.20783

PM7_Dipole_Debye 7.70476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.818

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 245.75

PM7_COSMO_Volue_cubic_ang 270.04

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 9.818

PM7_Energy_Gap_ev 9.375

PM7_Global_Hardness_ev 4.6875

PM7_Global_Softness_ev 0.21333333333333335

PM7_Chemical_Potential_ev -5.1305

PM7_Electronigativity_ev 5.1305

PM7_Back_Donation_Energy_ev -1.171875

PM7_Electrophilicity_ev 2.8076832266666667

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

SMILES c1cn(c(=O)nc1N)C2C(C(C(O2)CO)O)(F)F

Canonical_SMILES OC[C@H]1O[C@H](C([C@@H]1O)(F)F)n1ccc(nc1=O)N

InChI 1/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/f/h12H2

InChI_3D 1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1

AuxInfo 1/1/N:1,2,9,6,3,5,7,4,8,17,18,12,10,11,16,15,13,14/E:(10,11)/F:m/E:m/rA:29cCCCCCCCCCNNNOOOOFFHHHHHHHHHHH/rB:d1;s1;;;s5;;s5s7;s6;d3s4;s2s4s7;s3;d4;s6s7;s5;s9;s8;s8;s1;s2;s5;s6;s7;s9;s9;s12;s12;s15;s16;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;-.5345,3.324,0;.8674,2.5126,0;1.0743,3.4926,0;-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;1.4813,4.406,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,4.3285,0;-.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 DB00441

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00441.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00441.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00441.sdf

Formula	C₉H₁₁F₂N₃O₄
MW	263.2
InChIKey	SDUQYLNIPVEERB-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	3
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	-1.46
logP	-0.7074
PSA	110.6
MR	54.826
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.28858
PM7_Total_Energy_ev	-3924.70731
PM7_Electronic_Energy_ev	-23482.20783
PM7_Dipole_Debye	7.70476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.818
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	245.75
PM7_COSMO_Volue_cubic_ang	270.04
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	9.818
PM7_Energy_Gap_ev	9.375
PM7_Global_Hardness_ev	4.6875
PM7_Global_Softness_ev	0.21333333333333335
PM7_Chemical_Potential_ev	-5.1305
PM7_Electronigativity_ev	5.1305
PM7_Back_Donation_Energy_ev	-1.171875
PM7_Electrophilicity_ev	2.8076832266666667
OPENEYE_Name	4-amino-1-[(2~{R},4~{R},5~{R})-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one
SMILES	c1cn(c(=O)nc1N)C2C(C(C(O2)CO)O)(F)F
Canonical_SMILES	OC[C@H]1O[C@H](C([C@@H]1O)(F)F)n1ccc(nc1=O)N
InChI	1/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/f/h12H2
InChI_3D	1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
AuxInfo	1/1/N:1,2,9,6,3,5,7,4,8,17,18,12,10,11,16,15,13,14/E:(10,11)/F:m/E:m/rA:29cCCCCCCCCCNNNOOOOFFHHHHHHHHHHH/rB:d1;s1;;;s5;;s5s7;s6;d3s4;s2s4s7;s3;d4;s6s7;s5;s9;s8;s8;s1;s2;s5;s6;s7;s9;s9;s12;s12;s15;s16;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;-.5345,3.324,0;.8674,2.5126,0;1.0743,3.4926,0;-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;1.4813,4.406,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,4.3285,0;-.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	DB00441
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00441.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00441.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00441.sdf