CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07782 (7259)

Formula C₆H₈F₃N₃O₇P₂

MW 353.09

InChIKey UKNJCTHTCAKKNG-VDFKXWDUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 1.3851

PSA 184.71

MR 59.3868

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -528.07957

PM7_Total_Energy_ev -5224.35953

PM7_Electronic_Energy_ev -28642.44178

PM7_Dipole_Debye 7.29435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.989

PM7_LUMO_Energy_ev -1.768

PM7_COSMO_Area_square_ang 292.24

PM7_COSMO_Volue_cubic_ang 315.26

PM7_Electron_Affinity_ev 1.768

PM7_Ionization_Energy_ev 9.989

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -5.8785

PM7_Electronigativity_ev 5.8785

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 4.203474303612699

OPENEYE_Name [4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl phosphono hydrogen phosphate

SMILES c1c(c(nc(n1)C(F)(F)F)N)COP(=O)(O)OP(=O)(O)O

Canonical_SMILES Nc1nc(ncc1CO[P@@](=O)(OP(=O)(O)O)O)C(F)(F)F

InChI 1/C6H8F3N3O7P2/c7-6(8,9)5-11-1-3(4(10)12-5)2-18-21(16,17)19-20(13,14)15/h1H,2H2,(H,16,17)(H2,10,11,12)(H2,13,14,15)/f/h13-14,16H,10H2

InChI_3D 1S/C6H8F3N3O7P2/c7-6(8,9)5-11-1-3(4(10)12-5)2-18-21(16,17)19-20(13,14)15/h1H,2H2,(H,16,17)(H2,10,11,12)(H2,13,14,15)

AuxInfo 1/1/N:1,5,2,3,4,6,17,18,19,9,7,8,10,12,13,11,14,15,16,20,21/E:(7,8,9)(13,14,15)(16,17)/F:1,5,2,3,4,6,17,18,19,9,7,8,12,13,10,14,11,15,16,20,21/E:(7,8,9)(13,14)/rA:29cCCCCCCNNNOOOOOOOFFFPPHHHHHHHH/rB:d1;s2;;s2;s4;s1d4;d3s4;s3;;;;;;s5;;s6;s6;s6;d10s12s13s16;d11s14s15s16;s1;s5;s5;s9;s9;s12;s13;s14;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-4.0996,1.0924,0;-2.0948,-2.3689,0;-2.7331,.7283,0;-4.4637,-.2741,0;-3.4613,-2.0048,0;-1.7307,-1.0024,0;-3.0972,-.6383,0;2.1048,2.3701,0;3.0998,.6351,0;3.4697,2.0001,0;-3.5984,.2271,0;-2.596,-1.5036,0;-.4337,1.2538,0;-.6147,-.9339,0;-1.1159,-.0685,0;1.3004,-1.7476,0;.4344,-1.7476,0;-2.7338,1.2283,0;-4.463,-.7741,0;-3.4606,-2.5048,0;

Duplicates DB07782

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07782.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07782.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07782.sdf

Formula	C₆H₈F₃N₃O₇P₂
MW	353.09
InChIKey	UKNJCTHTCAKKNG-VDFKXWDUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	1.3851
PSA	184.71
MR	59.3868
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-528.07957
PM7_Total_Energy_ev	-5224.35953
PM7_Electronic_Energy_ev	-28642.44178
PM7_Dipole_Debye	7.29435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.989
PM7_LUMO_Energy_ev	-1.768
PM7_COSMO_Area_square_ang	292.24
PM7_COSMO_Volue_cubic_ang	315.26
PM7_Electron_Affinity_ev	1.768
PM7_Ionization_Energy_ev	9.989
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-5.8785
PM7_Electronigativity_ev	5.8785
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	4.203474303612699
OPENEYE_Name	[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl phosphono hydrogen phosphate
SMILES	c1c(c(nc(n1)C(F)(F)F)N)COP(=O)(O)OP(=O)(O)O
Canonical_SMILES	Nc1nc(ncc1CO[P@@](=O)(OP(=O)(O)O)O)C(F)(F)F
InChI	1/C6H8F3N3O7P2/c7-6(8,9)5-11-1-3(4(10)12-5)2-18-21(16,17)19-20(13,14)15/h1H,2H2,(H,16,17)(H2,10,11,12)(H2,13,14,15)/f/h13-14,16H,10H2
InChI_3D	1S/C6H8F3N3O7P2/c7-6(8,9)5-11-1-3(4(10)12-5)2-18-21(16,17)19-20(13,14)15/h1H,2H2,(H,16,17)(H2,10,11,12)(H2,13,14,15)
AuxInfo	1/1/N:1,5,2,3,4,6,17,18,19,9,7,8,10,12,13,11,14,15,16,20,21/E:(7,8,9)(13,14,15)(16,17)/F:1,5,2,3,4,6,17,18,19,9,7,8,12,13,10,14,11,15,16,20,21/E:(7,8,9)(13,14)/rA:29cCCCCCCNNNOOOOOOOFFFPPHHHHHHHH/rB:d1;s2;;s2;s4;s1d4;d3s4;s3;;;;;;s5;;s6;s6;s6;d10s12s13s16;d11s14s15s16;s1;s5;s5;s9;s9;s12;s13;s14;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-4.0996,1.0924,0;-2.0948,-2.3689,0;-2.7331,.7283,0;-4.4637,-.2741,0;-3.4613,-2.0048,0;-1.7307,-1.0024,0;-3.0972,-.6383,0;2.1048,2.3701,0;3.0998,.6351,0;3.4697,2.0001,0;-3.5984,.2271,0;-2.596,-1.5036,0;-.4337,1.2538,0;-.6147,-.9339,0;-1.1159,-.0685,0;1.3004,-1.7476,0;.4344,-1.7476,0;-2.7338,1.2283,0;-4.463,-.7741,0;-3.4606,-2.5048,0;
Duplicates	DB07782
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07782.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07782.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07782.sdf