CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188305_p7 (2530275)

Formula C₁₀H₁₆FN₄O₃

MW 259.26

InChIKey UTSDBKVTVICVEK-ORDOSKHQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.4

logP -0.655

PSA 117.98

MR 66.0454

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.17119

PM7_Total_Energy_ev -3533.7395

PM7_Electronic_Energy_ev -22695.5774

PM7_Dipole_Debye 10.15046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.548

PM7_LUMO_Energy_ev -4.005

PM7_COSMO_Area_square_ang 259.14

PM7_COSMO_Volue_cubic_ang 286.93

PM7_Electron_Affinity_ev 4.005

PM7_Ionization_Energy_ev 12.548

PM7_Energy_Gap_ev 8.543

PM7_Global_Hardness_ev 4.2715

PM7_Global_Softness_ev 0.23410979749502517

PM7_Chemical_Potential_ev -8.2765

PM7_Electronigativity_ev 8.2765

PM7_Back_Donation_Energy_ev -1.067875

PM7_Electrophilicity_ev 8.01831350228257

OPENEYE_Name 4-amino-5-fluoro-1-[(3~{S},5~{S},6~{R})-5-hydroxy-6-(hydroxymethyl)piperidin-1-ium-3-yl]pyrimidin-2-one

SMILES c1c(c(nc(=O)n1C2CC(C([NH2+]C2)CO)O)N)F

Canonical_SMILES OC[C@H]1[NH2+]C[C@H](C[C@@H]1O)n1cc(F)c(nc1=O)N

InChI 1/C10H15FN4O3/c11-6-3-15(10(18)14-9(6)12)5-1-8(17)7(4-16)13-2-5/h3,5,7-8,13,16-17H,1-2,4H2,(H2,12,14,18)/p+1/fC10H16FN4O3/h13H,12H2/q+1

InChI_3D 1S/C10H15FN4O3/c11-6-3-15(10(18)14-9(6)12)5-1-8(17)7(4-16)13-2-5/h3,5,7-8,13,16-17H,1-2,4H2,(H2,12,14,18)/p+1/t5-,7+,8-/m0/s1

AuxInfo 1/1/N:5,6,1,10,7,2,9,8,3,4,18,14,12,11,13,17,16,15/F:m/rA:34cCCCCCCCCCCNN+NNOOOFHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s5s6;s5;s8;s9;d3s4;s6s9;s1s4s7;s3;d4;s8;s10;s2;s1;s5;s5;s6;s6;s7;s8;s9;s10;s10;s12;s14;s14;s16;s17;s12;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.1176,3.0899,0;1.2094,4.2078,0;.8674,3.2626,0;-.7641,3.8528,0;-.4221,4.7981,0;-.4324,6.5481,0;1.7348,0,0;.5663,4.9804,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.2822,4.7234,0;-.4383,7.548,0;-.8653,-.5012,0;-.4337,1.2538,0;-.5499,2.8386,0;.0539,2.6202,0;1.6424,3.9578,0;1.5315,4.5902,0;1.3599,3.1763,0;-1.084,3.4686,0;-.9149,4.883,0;.0676,6.551,0;-.9324,6.5451,0;.9994,5.2304,0;.4344,-1.7476,0;1.3004,-1.7476,0;-2.7145,4.4722,0;-.0067,7.8006,0;.3935,5.4496,0;

Duplicates CHEMBL5188305_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188305_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188305_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188305_p7.sdf

Formula	C₁₀H₁₆FN₄O₃
MW	259.26
InChIKey	UTSDBKVTVICVEK-ORDOSKHQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.4
logP	-0.655
PSA	117.98
MR	66.0454
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.17119
PM7_Total_Energy_ev	-3533.7395
PM7_Electronic_Energy_ev	-22695.5774
PM7_Dipole_Debye	10.15046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.548
PM7_LUMO_Energy_ev	-4.005
PM7_COSMO_Area_square_ang	259.14
PM7_COSMO_Volue_cubic_ang	286.93
PM7_Electron_Affinity_ev	4.005
PM7_Ionization_Energy_ev	12.548
PM7_Energy_Gap_ev	8.543
PM7_Global_Hardness_ev	4.2715
PM7_Global_Softness_ev	0.23410979749502517
PM7_Chemical_Potential_ev	-8.2765
PM7_Electronigativity_ev	8.2765
PM7_Back_Donation_Energy_ev	-1.067875
PM7_Electrophilicity_ev	8.01831350228257
OPENEYE_Name	4-amino-5-fluoro-1-[(3~{S},5~{S},6~{R})-5-hydroxy-6-(hydroxymethyl)piperidin-1-ium-3-yl]pyrimidin-2-one
SMILES	c1c(c(nc(=O)n1C2CC(C([NH2+]C2)CO)O)N)F
Canonical_SMILES	OC[C@H]1[NH2+]C[C@H](C[C@@H]1O)n1cc(F)c(nc1=O)N
InChI	1/C10H15FN4O3/c11-6-3-15(10(18)14-9(6)12)5-1-8(17)7(4-16)13-2-5/h3,5,7-8,13,16-17H,1-2,4H2,(H2,12,14,18)/p+1/fC10H16FN4O3/h13H,12H2/q+1
InChI_3D	1S/C10H15FN4O3/c11-6-3-15(10(18)14-9(6)12)5-1-8(17)7(4-16)13-2-5/h3,5,7-8,13,16-17H,1-2,4H2,(H2,12,14,18)/p+1/t5-,7+,8-/m0/s1
AuxInfo	1/1/N:5,6,1,10,7,2,9,8,3,4,18,14,12,11,13,17,16,15/F:m/rA:34cCCCCCCCCCCNN+NNOOOFHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s5s6;s5;s8;s9;d3s4;s6s9;s1s4s7;s3;d4;s8;s10;s2;s1;s5;s5;s6;s6;s7;s8;s9;s10;s10;s12;s14;s14;s16;s17;s12;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.1176,3.0899,0;1.2094,4.2078,0;.8674,3.2626,0;-.7641,3.8528,0;-.4221,4.7981,0;-.4324,6.5481,0;1.7348,0,0;.5663,4.9804,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.2822,4.7234,0;-.4383,7.548,0;-.8653,-.5012,0;-.4337,1.2538,0;-.5499,2.8386,0;.0539,2.6202,0;1.6424,3.9578,0;1.5315,4.5902,0;1.3599,3.1763,0;-1.084,3.4686,0;-.9149,4.883,0;.0676,6.551,0;-.9324,6.5451,0;.9994,5.2304,0;.4344,-1.7476,0;1.3004,-1.7476,0;-2.7145,4.4722,0;-.0067,7.8006,0;.3935,5.4496,0;
Duplicates	CHEMBL5188305_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188305_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188305_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188305_p7.sdf