CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184469 (99183)

Formula C₁₀H₁₂ClFN₅O₆P

MW 383.66

InChIKey JEJRVFQHFJDNJN-JUWZLONINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.16

logP 0.3488

PSA 175.65

MR 77.4833

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.03968

PM7_Total_Energy_ev -5002.99037

PM7_Electronic_Energy_ev -35301.06259

PM7_Dipole_Debye 3.44669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.502

PM7_LUMO_Energy_ev -1.029

PM7_COSMO_Area_square_ang 311.36

PM7_COSMO_Volue_cubic_ang 368.89

PM7_Electron_Affinity_ev 1.029

PM7_Ionization_Energy_ev 9.502

PM7_Energy_Gap_ev 8.473

PM7_Global_Hardness_ev 4.2365

PM7_Global_Softness_ev 0.2360439041661749

PM7_Chemical_Potential_ev -5.2655

PM7_Electronigativity_ev 5.2655

PM7_Back_Donation_Energy_ev -1.059125

PM7_Electrophilicity_ev 3.2722164817656085

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{S})-5-(6-amino-2-chloro-purin-9-yl)-4-fluoro-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)nc(nc2N)Cl

Canonical_SMILES O[C@H]1[C@H](COP(=O)(O)O)O[C@@H]([C@H]1F)n1cnc2c1nc(Cl)nc2N

InChI 1/C10H12ClFN5O6P/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(18)3(23-9)1-22-24(19,20)21/h2-4,6,9,18H,1H2,(H2,13,15,16)(H2,19,20,21)/f/h19-20H,13H2

InChI_3D 1S/C10H12ClFN5O6P/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(18)3(23-9)1-22-24(19,20)21/h2-4,6,9,18H,1H2,(H2,13,15,16)(H2,19,20,21)/t3-,4-,6-,9-/m0/s1

AuxInfo 1/1/N:10,1,8,7,2,6,4,3,9,5,24,22,15,11,13,12,14,18,16,19,20,21,17,23/E:(19,20,21)/F:10,1,8,7,2,6,4,3,9,5,24,22,15,11,13,12,14,18,19,20,16,21,17,23/E:(19,20)/rA:36cCCCCCCCCCCNNNNNOOOOOOFPClHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s3d5;d4s5;s1s3s9;s4;;s8s9;s6;;;s10;s7;d16s19s20s21;s5;s1;s6;s7;s8;s9;s10;s10;s15;s15;s18;s19;s20;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-.4138,-8.5003,0;1.1523,-2.9869,0;3.3809,-5.4188,0;-1.0564,-7.2405,0;.846,-7.8578,0;.2034,-6.598,0;3.4437,-3.0582,0;-.1052,-7.5492,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;-1.4278,-7.5753,0;1.2174,-7.5231,0;

Duplicates ChEBI184469

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184469.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184469.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184469.sdf

Formula	C₁₀H₁₂ClFN₅O₆P
MW	383.66
InChIKey	JEJRVFQHFJDNJN-JUWZLONINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.16
logP	0.3488
PSA	175.65
MR	77.4833
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.03968
PM7_Total_Energy_ev	-5002.99037
PM7_Electronic_Energy_ev	-35301.06259
PM7_Dipole_Debye	3.44669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.502
PM7_LUMO_Energy_ev	-1.029
PM7_COSMO_Area_square_ang	311.36
PM7_COSMO_Volue_cubic_ang	368.89
PM7_Electron_Affinity_ev	1.029
PM7_Ionization_Energy_ev	9.502
PM7_Energy_Gap_ev	8.473
PM7_Global_Hardness_ev	4.2365
PM7_Global_Softness_ev	0.2360439041661749
PM7_Chemical_Potential_ev	-5.2655
PM7_Electronigativity_ev	5.2655
PM7_Back_Donation_Energy_ev	-1.059125
PM7_Electrophilicity_ev	3.2722164817656085
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{S})-5-(6-amino-2-chloro-purin-9-yl)-4-fluoro-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)nc(nc2N)Cl
Canonical_SMILES	O[C@H]1[C@H](COP(=O)(O)O)O[C@@H]([C@H]1F)n1cnc2c1nc(Cl)nc2N
InChI	1/C10H12ClFN5O6P/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(18)3(23-9)1-22-24(19,20)21/h2-4,6,9,18H,1H2,(H2,13,15,16)(H2,19,20,21)/f/h19-20H,13H2
InChI_3D	1S/C10H12ClFN5O6P/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(18)3(23-9)1-22-24(19,20)21/h2-4,6,9,18H,1H2,(H2,13,15,16)(H2,19,20,21)/t3-,4-,6-,9-/m0/s1
AuxInfo	1/1/N:10,1,8,7,2,6,4,3,9,5,24,22,15,11,13,12,14,18,16,19,20,21,17,23/E:(19,20,21)/F:10,1,8,7,2,6,4,3,9,5,24,22,15,11,13,12,14,18,19,20,16,21,17,23/E:(19,20)/rA:36cCCCCCCCCCCNNNNNOOOOOOFPClHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s3d5;d4s5;s1s3s9;s4;;s8s9;s6;;;s10;s7;d16s19s20s21;s5;s1;s6;s7;s8;s9;s10;s10;s15;s15;s18;s19;s20;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-.4138,-8.5003,0;1.1523,-2.9869,0;3.3809,-5.4188,0;-1.0564,-7.2405,0;.846,-7.8578,0;.2034,-6.598,0;3.4437,-3.0582,0;-.1052,-7.5492,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;-1.4278,-7.5753,0;1.2174,-7.5231,0;
Duplicates	ChEBI184469
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184469.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184469.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184469.sdf