CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195587 (108621)

Formula C₉H₁₁ClFN₃O₃

MW 263.66

InChIKey DKTULUNJRRRNTA-GAJRPKRDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.23

logP 0.678

PSA 90.37

MR 58.5852

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.75711

PM7_Total_Energy_ev -3430.81515

PM7_Electronic_Energy_ev -20396.15437

PM7_Dipole_Debye 6.1869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.587

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 250.07

PM7_COSMO_Volue_cubic_ang 271.09

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 9.587

PM7_Energy_Gap_ev 9.026

PM7_Global_Hardness_ev 4.513

PM7_Global_Softness_ev 0.22158209616662974

PM7_Chemical_Potential_ev -5.074

PM7_Electronigativity_ev 5.074

PM7_Back_Donation_Energy_ev -1.12825

PM7_Electrophilicity_ev 2.852368269443829

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

SMILES c1c(c(nc(=O)n1C2CC(C(O2)CO)F)N)Cl

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

InChI 1/C9H11ClFN3O3/c10-4-2-14(9(16)13-8(4)12)7-1-5(11)6(3-15)17-7/h2,5-7,15H,1,3H2,(H2,12,13,16)/f/h12H2

InChI_3D 1S/C9H11ClFN3O3/c10-4-2-14(9(16)13-8(4)12)7-1-5(11)6(3-15)17-7/h2,5-7,15H,1,3H2,(H2,12,13,16)/t5-,6+,7+/m0/s1

AuxInfo 1/1/N:5,1,9,2,6,7,8,3,4,17,16,12,10,11,15,13,14/F:m/rA:28cCCCCCCCCCNNNOOOFClHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s7;d3s4;s1s4s8;s3;d4;s7s8;s9;s6;s2;s1;s5;s5;s6;s7;s8;s9;s9;s12;s12;s15;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1273,2.406,0;-2.9192,1.9554,0;-.5285,4.6632,0;-.8653,-.5012,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.803,2.0196,0;-2.3009,2.8869,0;.4344,-1.7476,0;1.3004,-1.7476,0;-2.9205,1.4554,0;

Duplicates ChEBI195587

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195587.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195587.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195587.sdf

Formula	C₉H₁₁ClFN₃O₃
MW	263.66
InChIKey	DKTULUNJRRRNTA-GAJRPKRDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.23
logP	0.678
PSA	90.37
MR	58.5852
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.75711
PM7_Total_Energy_ev	-3430.81515
PM7_Electronic_Energy_ev	-20396.15437
PM7_Dipole_Debye	6.1869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.587
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	250.07
PM7_COSMO_Volue_cubic_ang	271.09
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	9.587
PM7_Energy_Gap_ev	9.026
PM7_Global_Hardness_ev	4.513
PM7_Global_Softness_ev	0.22158209616662974
PM7_Chemical_Potential_ev	-5.074
PM7_Electronigativity_ev	5.074
PM7_Back_Donation_Energy_ev	-1.12825
PM7_Electrophilicity_ev	2.852368269443829
OPENEYE_Name	4-amino-5-chloro-1-[(2~{R},4~{S},5~{R})-4-fluoro-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one
SMILES	c1c(c(nc(=O)n1C2CC(C(O2)CO)F)N)Cl
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1F)n1cc(Cl)c(nc1=O)N
InChI	1/C9H11ClFN3O3/c10-4-2-14(9(16)13-8(4)12)7-1-5(11)6(3-15)17-7/h2,5-7,15H,1,3H2,(H2,12,13,16)/f/h12H2
InChI_3D	1S/C9H11ClFN3O3/c10-4-2-14(9(16)13-8(4)12)7-1-5(11)6(3-15)17-7/h2,5-7,15H,1,3H2,(H2,12,13,16)/t5-,6+,7+/m0/s1
AuxInfo	1/1/N:5,1,9,2,6,7,8,3,4,17,16,12,10,11,15,13,14/F:m/rA:28cCCCCCCCCCNNNOOOFClHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s7;d3s4;s1s4s8;s3;d4;s7s8;s9;s6;s2;s1;s5;s5;s6;s7;s8;s9;s9;s12;s12;s15;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1273,2.406,0;-2.9192,1.9554,0;-.5285,4.6632,0;-.8653,-.5012,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.803,2.0196,0;-2.3009,2.8869,0;.4344,-1.7476,0;1.3004,-1.7476,0;-2.9205,1.4554,0;
Duplicates	ChEBI195587
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195587.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195587.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195587.sdf