CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15694 (12597)

Formula C₉H₁₄F₂N₂O₅

MW 268.22

InChIKey VUDZSIYXZUYWSC-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.62

logP -1.2998

PSA 102.26

MR 59.9761

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.89906

PM7_Total_Energy_ev -4074.97646

PM7_Electronic_Energy_ev -25365.18452

PM7_Dipole_Debye 4.12473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.883

PM7_LUMO_Energy_ev 0.491

PM7_COSMO_Area_square_ang 246.19

PM7_COSMO_Volue_cubic_ang 279.13

PM7_Electron_Affinity_ev -0.491

PM7_Ionization_Energy_ev 9.883

PM7_Energy_Gap_ev 10.374

PM7_Global_Hardness_ev 5.187

PM7_Global_Softness_ev 0.192789666473877

PM7_Chemical_Potential_ev -4.696

PM7_Electronigativity_ev 4.696

PM7_Back_Donation_Energy_ev -1.29675

PM7_Electrophilicity_ev 2.1257389627915946

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

SMILES C1(=O)NC(CCN1C2C(C(C(O2)CO)O)(F)F)O

Canonical_SMILES OC[C@H]1O[C@H](C([C@@H]1O)(F)F)N1CC[C@H](NC1=O)O

InChI 1/C9H14F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h4-7,14-16H,1-3H2,(H,12,17)/f/h12H

InChI_3D 1S/C9H14F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h4-7,14-16H,1-3H2,(H,12,17)/t4-,5-,6-,7-/m1/s1

AuxInfo 1/1/N:2,3,9,5,7,4,6,1,8,17,18,10,11,16,15,14,12,13/E:(10,11)/F:m/E:m/rA:32cCCCCCCCCCNNOOOOOFFHHHHHHHHHHHHHH/rB:;s2;;s4;;s2;s4s6;s5;s1s7;s1s3s6;d1;s5s6;s4;s7;s9;s8;s8;s2;s2;s3;s3;s4;s5;s6;s7;s9;s9;s10;s14;s15;s16;/rC:1.7348,1.0051,0;;0,1.0051,0;1.5273,3.9942,0;2.2693,3.324,0;.8674,2.5126,0;.8674,-.4976,0;.6605,3.4926,0;3.787,2.4528,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;1.8666,2.4083,0;.4984,5.4098,0;1.5095,-1.2642,0;4.6543,1.9549,0;-.2907,3.1841,0;.2535,4.406,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.8991,4.3285,0;2.563,3.7286,0;.3701,2.4607,0;.5464,-.8809,0;4.036,2.8864,0;3.5381,2.0191,0;2.1675,-.2506,0;.7017,5.8666,0;1.338,-1.7339,0;5.0867,2.206,0;

Duplicates DB15694

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15694.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15694.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15694.sdf

Formula	C₉H₁₄F₂N₂O₅
MW	268.22
InChIKey	VUDZSIYXZUYWSC-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.62
logP	-1.2998
PSA	102.26
MR	59.9761
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.89906
PM7_Total_Energy_ev	-4074.97646
PM7_Electronic_Energy_ev	-25365.18452
PM7_Dipole_Debye	4.12473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.883
PM7_LUMO_Energy_ev	0.491
PM7_COSMO_Area_square_ang	246.19
PM7_COSMO_Volue_cubic_ang	279.13
PM7_Electron_Affinity_ev	-0.491
PM7_Ionization_Energy_ev	9.883
PM7_Energy_Gap_ev	10.374
PM7_Global_Hardness_ev	5.187
PM7_Global_Softness_ev	0.192789666473877
PM7_Chemical_Potential_ev	-4.696
PM7_Electronigativity_ev	4.696
PM7_Back_Donation_Energy_ev	-1.29675
PM7_Electrophilicity_ev	2.1257389627915946
OPENEYE_Name	(4~{R})-1-[(2~{R},4~{R},5~{R})-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-hydroxy-hexahydropyrimidin-2-one
SMILES	C1(=O)NC(CCN1C2C(C(C(O2)CO)O)(F)F)O
Canonical_SMILES	OC[C@H]1O[C@H](C([C@@H]1O)(F)F)N1CC[C@H](NC1=O)O
InChI	1/C9H14F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h4-7,14-16H,1-3H2,(H,12,17)/f/h12H
InChI_3D	1S/C9H14F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h4-7,14-16H,1-3H2,(H,12,17)/t4-,5-,6-,7-/m1/s1
AuxInfo	1/1/N:2,3,9,5,7,4,6,1,8,17,18,10,11,16,15,14,12,13/E:(10,11)/F:m/E:m/rA:32cCCCCCCCCCNNOOOOOFFHHHHHHHHHHHHHH/rB:;s2;;s4;;s2;s4s6;s5;s1s7;s1s3s6;d1;s5s6;s4;s7;s9;s8;s8;s2;s2;s3;s3;s4;s5;s6;s7;s9;s9;s10;s14;s15;s16;/rC:1.7348,1.0051,0;;0,1.0051,0;1.5273,3.9942,0;2.2693,3.324,0;.8674,2.5126,0;.8674,-.4976,0;.6605,3.4926,0;3.787,2.4528,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;1.8666,2.4083,0;.4984,5.4098,0;1.5095,-1.2642,0;4.6543,1.9549,0;-.2907,3.1841,0;.2535,4.406,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.8991,4.3285,0;2.563,3.7286,0;.3701,2.4607,0;.5464,-.8809,0;4.036,2.8864,0;3.5381,2.0191,0;2.1675,-.2506,0;.7017,5.8666,0;1.338,-1.7339,0;5.0867,2.206,0;
Duplicates	DB15694
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15694.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15694.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15694.sdf