CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31634 (9625)

Formula C₁₃H₁₃F₂N₆O₄P

MW 386.26

InChIKey GHJWNRRCRIGGIO-PDJAEHLQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.43

logP 0.8528

PSA 137.99

MR 81.6191

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.63735

PM7_Total_Energy_ev -5177.52709

PM7_Electronic_Energy_ev -38265.5362

PM7_Dipole_Debye 2.5865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.228

PM7_LUMO_Energy_ev -1.306

PM7_COSMO_Area_square_ang 316.49

PM7_COSMO_Volue_cubic_ang 399.44

PM7_Electron_Affinity_ev 1.306

PM7_Ionization_Energy_ev 10.228

PM7_Energy_Gap_ev 8.922

PM7_Global_Hardness_ev 4.461

PM7_Global_Softness_ev 0.22416498542927596

PM7_Chemical_Potential_ev -5.767

PM7_Electronigativity_ev 5.767

PM7_Back_Donation_Energy_ev -1.11525

PM7_Electrophilicity_ev 3.727671934543824

OPENEYE_Name [1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)-1-(1,2,4-triazol-1-ylmethyl)ethyl] dihydrogen phosphate

SMILES c1cc(cc(c1C(Cn2cncn2)(Cn3cncn3)OP(=O)(O)O)F)F

Canonical_SMILES Fc1ccc(c(c1)F)C(OP(=O)(O)O)(Cn1cncn1)Cn1cncn1

InChI 1/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24)/f/h22-23H

InChI_3D 1S/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24)

AuxInfo 1/1/N:2,1,3,11,12,4,5,6,7,9,8,10,13,24,25,14,15,16,17,18,19,20,21,22,23,26/E:(4,5)(6,7)(8,9)(16,17)(18,19)(20,21)(22,23,24)/F:2,1,3,11,12,4,5,6,7,9,8,10,13,24,25,14,15,16,17,18,19,21,22,20,23,26/E:(4,5)(6,7)(8,9)(16,17)(18,19)(20,21)(22,23)/rA:39nCCCCCCCCCCCCCNNNNNNOOOOFFPHHHHHHHHHHHHH/rB:d1;;;;;;s1;s2d3;s3d8;;;s8s11s12;s4d6;s5d7;d4;d5;s6s11s16;s7s12s17;;;;s13;s9;s10;d20s21s22s23;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s21;s22;/rC:1.7449,4.418,0;2.745,4.4196,0;2.7527,2.6845,0;;-1.0075,7.0852,0;-1.308,.9518,0;.3005,6.1334,0;1.2462,3.5453,0;3.2514,3.5573,0;1.7476,2.6741,0;-.5022,2.5426,0;-.5053,4.5426,0;-.5038,3.5426,0;-1.0015,0,0;-.006,7.0852,0;.3118,.9518,0;-1.3193,6.1334,0;-.5007,1.5426,0;-.5068,5.5426,0;-3.5038,3.538,0;-2.5053,4.5395,0;-2.5022,2.5395,0;-1.5038,3.5411,0;4.2513,3.5632,0;1.2515,1.8058,0;-2.5038,3.5395,0;1.4936,4.8503,0;2.993,4.8537,0;3.0059,2.2534,0;.2934,-.4049,0;-1.3009,7.4901,0;-1.7836,1.1061,0;.7761,5.9791,0;-.0022,2.5434,0;-1.0022,2.5418,0;-1.0053,4.5418,0;-.0053,4.5434,0;-2.9387,4.7889,0;-2.0688,2.2902,0;

Duplicates ChEBI31634

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31634.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31634.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31634.sdf

Formula	C₁₃H₁₃F₂N₆O₄P
MW	386.26
InChIKey	GHJWNRRCRIGGIO-PDJAEHLQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.43
logP	0.8528
PSA	137.99
MR	81.6191
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.63735
PM7_Total_Energy_ev	-5177.52709
PM7_Electronic_Energy_ev	-38265.5362
PM7_Dipole_Debye	2.5865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.228
PM7_LUMO_Energy_ev	-1.306
PM7_COSMO_Area_square_ang	316.49
PM7_COSMO_Volue_cubic_ang	399.44
PM7_Electron_Affinity_ev	1.306
PM7_Ionization_Energy_ev	10.228
PM7_Energy_Gap_ev	8.922
PM7_Global_Hardness_ev	4.461
PM7_Global_Softness_ev	0.22416498542927596
PM7_Chemical_Potential_ev	-5.767
PM7_Electronigativity_ev	5.767
PM7_Back_Donation_Energy_ev	-1.11525
PM7_Electrophilicity_ev	3.727671934543824
OPENEYE_Name	[1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)-1-(1,2,4-triazol-1-ylmethyl)ethyl] dihydrogen phosphate
SMILES	c1cc(cc(c1C(Cn2cncn2)(Cn3cncn3)OP(=O)(O)O)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)C(OP(=O)(O)O)(Cn1cncn1)Cn1cncn1
InChI	1/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24)/f/h22-23H
InChI_3D	1S/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24)
AuxInfo	1/1/N:2,1,3,11,12,4,5,6,7,9,8,10,13,24,25,14,15,16,17,18,19,20,21,22,23,26/E:(4,5)(6,7)(8,9)(16,17)(18,19)(20,21)(22,23,24)/F:2,1,3,11,12,4,5,6,7,9,8,10,13,24,25,14,15,16,17,18,19,21,22,20,23,26/E:(4,5)(6,7)(8,9)(16,17)(18,19)(20,21)(22,23)/rA:39nCCCCCCCCCCCCCNNNNNNOOOOFFPHHHHHHHHHHHHH/rB:d1;;;;;;s1;s2d3;s3d8;;;s8s11s12;s4d6;s5d7;d4;d5;s6s11s16;s7s12s17;;;;s13;s9;s10;d20s21s22s23;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s21;s22;/rC:1.7449,4.418,0;2.745,4.4196,0;2.7527,2.6845,0;;-1.0075,7.0852,0;-1.308,.9518,0;.3005,6.1334,0;1.2462,3.5453,0;3.2514,3.5573,0;1.7476,2.6741,0;-.5022,2.5426,0;-.5053,4.5426,0;-.5038,3.5426,0;-1.0015,0,0;-.006,7.0852,0;.3118,.9518,0;-1.3193,6.1334,0;-.5007,1.5426,0;-.5068,5.5426,0;-3.5038,3.538,0;-2.5053,4.5395,0;-2.5022,2.5395,0;-1.5038,3.5411,0;4.2513,3.5632,0;1.2515,1.8058,0;-2.5038,3.5395,0;1.4936,4.8503,0;2.993,4.8537,0;3.0059,2.2534,0;.2934,-.4049,0;-1.3009,7.4901,0;-1.7836,1.1061,0;.7761,5.9791,0;-.0022,2.5434,0;-1.0022,2.5418,0;-1.0053,4.5418,0;-.0053,4.5434,0;-2.9387,4.7889,0;-2.0688,2.2902,0;
Duplicates	ChEBI31634
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31634.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31634.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31634.sdf