CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06433 (5841)

Formula C₁₀H₁₂FN₃O₄

MW 257.22

InChIKey GFFXZLZWLOBBLO-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

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 -1.86

logP -0.4893

PSA 110.6

MR 59.07

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.78513

PM7_Total_Energy_ev -3594.59283

PM7_Electronic_Energy_ev -21922.87502

PM7_Dipole_Debye 7.2566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.814

PM7_LUMO_Energy_ev -0.41

PM7_COSMO_Area_square_ang 253.8

PM7_COSMO_Volue_cubic_ang 275.38

PM7_Electron_Affinity_ev 0.41

PM7_Ionization_Energy_ev 9.814

PM7_Energy_Gap_ev 9.404

PM7_Global_Hardness_ev 4.702

PM7_Global_Softness_ev 0.21267545725223308

PM7_Chemical_Potential_ev -5.112

PM7_Electronigativity_ev 5.112

PM7_Back_Donation_Energy_ev -1.1755

PM7_Electrophilicity_ev 2.7788753721820503

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

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

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

InChI 1/C10H12FN3O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-3,6,8-9,15-16H,4H2,(H2,12,13,17)/f/h12H2

InChI_3D 1S/C10H12FN3O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-3,6,8-9,15-16H,4H2,(H2,12,13,17)/b5-3+/t6-,8+,9-/m1/s1

AuxInfo 1/1/N:1,2,6,10,4,9,3,7,8,5,18,13,11,12,17,16,14,15/F:m/rA:30cCCCCCCCCCCNNNOOOOFHHHHHHHHHHHH/rB:d1;s1;;;w4;s4;s4;s7;s9;d3s5;s2s5s8;s3;d5;s8s9;s7;s10;s6;s1;s2;s6;s7;s8;s9;s10;s10;s13;s13;s16;s17;/rC:;0,1.0051,0;.8674,-.4976,0;1.0793,3.4898,0;1.7348,1.0051,0;1.9939,3.8941,0;.2126,3.9918,0;.8674,2.5126,0;-.5342,3.3245,0;-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;-1.0843,5.1667,0;-2.9192,1.9554,0;2.1012,4.8883,0;-.4327,-.2506,0;-.4337,1.2538,0;2.3976,3.5991,0;.5074,4.3957,0;1.3646,2.4593,0;-.8268,3.7299,0;-1.803,2.0196,0;-2.3009,2.8869,0;.4344,-1.7476,0;1.3004,-1.7476,0;-.9789,5.6555,0;-2.9205,1.4554,0;

Duplicates DB06433

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06433.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06433.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06433.sdf

Formula	C₁₀H₁₂FN₃O₄
MW	257.22
InChIKey	GFFXZLZWLOBBLO-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
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	-1.86
logP	-0.4893
PSA	110.6
MR	59.07
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.78513
PM7_Total_Energy_ev	-3594.59283
PM7_Electronic_Energy_ev	-21922.87502
PM7_Dipole_Debye	7.2566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.814
PM7_LUMO_Energy_ev	-0.41
PM7_COSMO_Area_square_ang	253.8
PM7_COSMO_Volue_cubic_ang	275.38
PM7_Electron_Affinity_ev	0.41
PM7_Ionization_Energy_ev	9.814
PM7_Energy_Gap_ev	9.404
PM7_Global_Hardness_ev	4.702
PM7_Global_Softness_ev	0.21267545725223308
PM7_Chemical_Potential_ev	-5.112
PM7_Electronigativity_ev	5.112
PM7_Back_Donation_Energy_ev	-1.1755
PM7_Electrophilicity_ev	2.7788753721820503
OPENEYE_Name	4-amino-1-[(2~{R},3~{E},4~{S},5~{R})-3-(fluoromethylene)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one
SMILES	c1cn(c(=O)nc1N)C2C(=CF)C(C(O2)CO)O
Canonical_SMILES	OC[C@H]1O[C@H](/C(=C/F)/[C@@H]1O)n1ccc(nc1=O)N
InChI	1/C10H12FN3O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-3,6,8-9,15-16H,4H2,(H2,12,13,17)/f/h12H2
InChI_3D	1S/C10H12FN3O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-3,6,8-9,15-16H,4H2,(H2,12,13,17)/b5-3+/t6-,8+,9-/m1/s1
AuxInfo	1/1/N:1,2,6,10,4,9,3,7,8,5,18,13,11,12,17,16,14,15/F:m/rA:30cCCCCCCCCCCNNNOOOOFHHHHHHHHHHHH/rB:d1;s1;;;w4;s4;s4;s7;s9;d3s5;s2s5s8;s3;d5;s8s9;s7;s10;s6;s1;s2;s6;s7;s8;s9;s10;s10;s13;s13;s16;s17;/rC:;0,1.0051,0;.8674,-.4976,0;1.0793,3.4898,0;1.7348,1.0051,0;1.9939,3.8941,0;.2126,3.9918,0;.8674,2.5126,0;-.5342,3.3245,0;-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;-1.0843,5.1667,0;-2.9192,1.9554,0;2.1012,4.8883,0;-.4327,-.2506,0;-.4337,1.2538,0;2.3976,3.5991,0;.5074,4.3957,0;1.3646,2.4593,0;-.8268,3.7299,0;-1.803,2.0196,0;-2.3009,2.8869,0;.4344,-1.7476,0;1.3004,-1.7476,0;-.9789,5.6555,0;-2.9205,1.4554,0;
Duplicates	DB06433
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06433.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06433.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06433.sdf