CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12894 (10665)

Formula C₉H₁₀ClFN₂O₄

MW 264.64

InChIKey WKVDSZYIGHLONN-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP -0.1921

PSA 84.32

MR 57.0065

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.26789

PM7_Total_Energy_ev -3526.79388

PM7_Electronic_Energy_ev -20537.23554

PM7_Dipole_Debye 6.30144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.746

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 247.18

PM7_COSMO_Volue_cubic_ang 269.02

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 9.746

PM7_Energy_Gap_ev 8.958

PM7_Global_Hardness_ev 4.479

PM7_Global_Softness_ev 0.22326412145568209

PM7_Chemical_Potential_ev -5.267

PM7_Electronigativity_ev 5.267

PM7_Back_Donation_Energy_ev -1.11975

PM7_Electrophilicity_ev 3.0968172583165887

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

SMILES c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)CO)F)Cl

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1F)n1cc(Cl)c(=O)[nH]c1=O

InChI 1/C9H10ClFN2O4/c10-4-2-13(9(16)12-8(4)15)7-1-5(11)6(3-14)17-7/h2,5-7,14H,1,3H2,(H,12,15,16)/f/h12H

InChI_3D 1S/C9H10ClFN2O4/c10-4-2-13(9(16)12-8(4)15)7-1-5(11)6(3-14)17-7/h2,5-7,14H,1,3H2,(H,12,15,16)/t5-,6+,7+/m0/s1

AuxInfo 1/1/N:5,1,9,2,6,7,8,3,4,17,16,10,11,15,12,13,14/F:m/rA:27cCCCCCCCCCNNOOOOFClHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s7;s3s4;s1s4s8;d3;d4;s7s8;s9;s6;s2;s1;s5;s5;s6;s7;s8;s9;s9;s10;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;2.1675,-.2506,0;-2.9205,1.4554,0;

Duplicates DB12894

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12894.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12894.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12894.sdf

Formula	C₉H₁₀ClFN₂O₄
MW	264.64
InChIKey	WKVDSZYIGHLONN-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	-0.1921
PSA	84.32
MR	57.0065
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.26789
PM7_Total_Energy_ev	-3526.79388
PM7_Electronic_Energy_ev	-20537.23554
PM7_Dipole_Debye	6.30144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.746
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	247.18
PM7_COSMO_Volue_cubic_ang	269.02
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	9.746
PM7_Energy_Gap_ev	8.958
PM7_Global_Hardness_ev	4.479
PM7_Global_Softness_ev	0.22326412145568209
PM7_Chemical_Potential_ev	-5.267
PM7_Electronigativity_ev	5.267
PM7_Back_Donation_Energy_ev	-1.11975
PM7_Electrophilicity_ev	3.0968172583165887
OPENEYE_Name	5-chloro-1-[(2~{R},4~{S},5~{R})-4-fluoro-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)CO)F)Cl
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1F)n1cc(Cl)c(=O)[nH]c1=O
InChI	1/C9H10ClFN2O4/c10-4-2-13(9(16)12-8(4)15)7-1-5(11)6(3-14)17-7/h2,5-7,14H,1,3H2,(H,12,15,16)/f/h12H
InChI_3D	1S/C9H10ClFN2O4/c10-4-2-13(9(16)12-8(4)15)7-1-5(11)6(3-14)17-7/h2,5-7,14H,1,3H2,(H,12,15,16)/t5-,6+,7+/m0/s1
AuxInfo	1/1/N:5,1,9,2,6,7,8,3,4,17,16,10,11,15,12,13,14/F:m/rA:27cCCCCCCCCCNNOOOOFClHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s7;s3s4;s1s4s8;d3;d4;s7s8;s9;s6;s2;s1;s5;s5;s6;s7;s8;s9;s9;s10;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;2.1675,-.2506,0;-2.9205,1.4554,0;
Duplicates	DB12894
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12894.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12894.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12894.sdf