CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16168 (12881)

Formula C₁₀H₁₂FN₃O₄

MW 257.22

InChIKey QLLGKCJUPWYJON-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 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.23

logP -1.1009

PSA 121.6

MR 59.1468

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.70899

PM7_Total_Energy_ev -3594.98254

PM7_Electronic_Energy_ev -22092.55857

PM7_Dipole_Debye 6.73437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.866

PM7_LUMO_Energy_ev -0.543

PM7_COSMO_Area_square_ang 248.44

PM7_COSMO_Volue_cubic_ang 269.14

PM7_Electron_Affinity_ev 0.543

PM7_Ionization_Energy_ev 9.866

PM7_Energy_Gap_ev 9.323

PM7_Global_Hardness_ev 4.6615

PM7_Global_Softness_ev 0.21452322213879652

PM7_Chemical_Potential_ev -5.2045

PM7_Electronigativity_ev 5.2045

PM7_Back_Donation_Energy_ev -1.165375

PM7_Electrophilicity_ev 2.905375978762201

OPENEYE_Name 4-amino-1-[(1~{S},4~{R},5~{S})-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidin-2-one

SMILES c1cn(c(=O)nc1N)C2C(=C(C(C2O)O)CO)F

Canonical_SMILES Nc1ccn(c(=O)n1)[C@H]1[C@H](O)[C@@H](C(=C1F)CO)O

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

InChI_3D 1S/C10H12FN3O4/c11-6-4(3-15)8(16)9(17)7(6)14-2-1-5(12)13-10(14)18/h1-2,7-9,15-17H,3H2,(H2,12,13,18)/t7-,8-,9+/m1/s1

AuxInfo 1/1/N:1,2,10,3,5,4,8,7,9,6,18,13,11,12,17,15,16,14/F:m/rA:30cCCCCCCCCCCNNNOOOOFHHHHHHHHHHHH/rB:d1;;d3;s1;;s3;s4;s7s8;s3;d5s6;s2s6s8;s5;d6;s7;s9;s10;s4;s1;s2;s7;s8;s9;s10;s10;s13;s13;s15;s16;s17;/rC:;0,1.0051,0;2.2685,4.0711,0;1.8617,3.1561,0;.8674,-.4976,0;1.7348,1.0051,0;1.5252,4.7426,0;.8674,3.2626,0;.6555,4.2401,0;3.2467,4.2785,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;.4971,6.1588,0;-1.0074,3.6947,0;4.225,4.4859,0;2.3611,2.2897,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8971,5.0768,0;.3702,3.2093,0;.4514,4.6966,0;3.143,4.7677,0;3.3504,3.7894,0;.4344,-1.7476,0;1.3004,-1.7476,0;.7007,6.6155,0;-1.3799,4.0283,0;4.3797,4.9614,0;

Duplicates DB16168

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16168.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16168.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16168.sdf

Formula	C₁₀H₁₂FN₃O₄
MW	257.22
InChIKey	QLLGKCJUPWYJON-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	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.23
logP	-1.1009
PSA	121.6
MR	59.1468
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.70899
PM7_Total_Energy_ev	-3594.98254
PM7_Electronic_Energy_ev	-22092.55857
PM7_Dipole_Debye	6.73437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.866
PM7_LUMO_Energy_ev	-0.543
PM7_COSMO_Area_square_ang	248.44
PM7_COSMO_Volue_cubic_ang	269.14
PM7_Electron_Affinity_ev	0.543
PM7_Ionization_Energy_ev	9.866
PM7_Energy_Gap_ev	9.323
PM7_Global_Hardness_ev	4.6615
PM7_Global_Softness_ev	0.21452322213879652
PM7_Chemical_Potential_ev	-5.2045
PM7_Electronigativity_ev	5.2045
PM7_Back_Donation_Energy_ev	-1.165375
PM7_Electrophilicity_ev	2.905375978762201
OPENEYE_Name	4-amino-1-[(1~{S},4~{R},5~{S})-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidin-2-one
SMILES	c1cn(c(=O)nc1N)C2C(=C(C(C2O)O)CO)F
Canonical_SMILES	Nc1ccn(c(=O)n1)[C@H]1[C@H](O)[C@@H](C(=C1F)CO)O
InChI	1/C10H12FN3O4/c11-6-4(3-15)8(16)9(17)7(6)14-2-1-5(12)13-10(14)18/h1-2,7-9,15-17H,3H2,(H2,12,13,18)/f/h12H2
InChI_3D	1S/C10H12FN3O4/c11-6-4(3-15)8(16)9(17)7(6)14-2-1-5(12)13-10(14)18/h1-2,7-9,15-17H,3H2,(H2,12,13,18)/t7-,8-,9+/m1/s1
AuxInfo	1/1/N:1,2,10,3,5,4,8,7,9,6,18,13,11,12,17,15,16,14/F:m/rA:30cCCCCCCCCCCNNNOOOOFHHHHHHHHHHHH/rB:d1;;d3;s1;;s3;s4;s7s8;s3;d5s6;s2s6s8;s5;d6;s7;s9;s10;s4;s1;s2;s7;s8;s9;s10;s10;s13;s13;s15;s16;s17;/rC:;0,1.0051,0;2.2685,4.0711,0;1.8617,3.1561,0;.8674,-.4976,0;1.7348,1.0051,0;1.5252,4.7426,0;.8674,3.2626,0;.6555,4.2401,0;3.2467,4.2785,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;.4971,6.1588,0;-1.0074,3.6947,0;4.225,4.4859,0;2.3611,2.2897,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8971,5.0768,0;.3702,3.2093,0;.4514,4.6966,0;3.143,4.7677,0;3.3504,3.7894,0;.4344,-1.7476,0;1.3004,-1.7476,0;.7007,6.6155,0;-1.3799,4.0283,0;4.3797,4.9614,0;
Duplicates	DB16168
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16168.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16168.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16168.sdf