CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189091 (103342)

Formula C₈H₁₁N₄O₈P

MW 322.17

InChIKey SDWIOXKHTFOULX-JGODBQESNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -4.75

logP -2.1942

PSA 200.06

MR 61.9736

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.17438

PM7_Total_Energy_ev -4415.99586

PM7_Electronic_Energy_ev -27675.37791

PM7_Dipole_Debye 26.72416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.776

PM7_LUMO_Energy_ev 3.789

PM7_COSMO_Area_square_ang 282.87

PM7_COSMO_Volue_cubic_ang 311.21

PM7_Electron_Affinity_ev -3.789

PM7_Ionization_Energy_ev 0.776

PM7_Energy_Gap_ev 4.565

PM7_Global_Hardness_ev 2.2825

PM7_Global_Softness_ev 0.43811610076670315

PM7_Chemical_Potential_ev 1.5065

PM7_Electronigativity_ev -1.5065

PM7_Back_Donation_Energy_ev -0.570625

PM7_Electrophilicity_ev 0.49716150054764513

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate

SMILES c1nc(nn1C2C(C(C(O2)COP(=O)([O-])[O-])O)O)C(=O)N

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc(n1)C(=O)N)COP(=O)(O)O

InChI 1/C8H13N4O8P/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(20-8)1-19-21(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18)/p-2/fC8H11N4O8P/h9H2/q-2

InChI_3D 1S/C8H13N4O8P/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(20-8)1-19-21(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18)/t3-,4-,5-,8-/m1/s1

AuxInfo 1/1/N:8,1,6,4,5,3,2,7,12,9,10,11,18,19,15,13,14,16,20,17,21/E:(16,17,18)/F:m/E:m/rA:32cCCCCCCCCNNNNO-O-OOOOOOPHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;d1s2;d2;s1s7s10;s3;;;d3;;s6s7;s4;s5;s8;s13s14d16s20;s1;s4;s5;s6;s7;s8;s8;s12;s12;s18;s19;/rC:;1.308,-.9518,0;1.8948,-1.7615,0;1.4634,3.0734,0;.5974,2.5704,0;2.2065,2.4043,0;.8058,1.5908,0;3.7255,1.5354,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;2.8895,-1.6582,0;6.3296,.0459,0;4.965,-.3256,0;1.487,-2.6746,0;5.9581,1.4104,0;1.8051,1.488,0;.4323,4.4875,0;-1.0665,2.028,0;4.5935,1.0389,0;5.4616,.5424,0;-.4756,.1543,0;1.8347,3.4083,0;.3932,3.0269,0;2.4995,2.8094,0;.3086,1.5381,0;3.9738,1.9694,0;3.4772,1.1014,0;3.0934,-1.2017,0;3.1829,-2.0631,0;.6349,4.9446,0;-1.4384,2.3622,0;

Duplicates ChEBI189091

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189091.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189091.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189091.sdf

Formula	C₈H₁₁N₄O₈P
MW	322.17
InChIKey	SDWIOXKHTFOULX-JGODBQESNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-4.75
logP	-2.1942
PSA	200.06
MR	61.9736
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.17438
PM7_Total_Energy_ev	-4415.99586
PM7_Electronic_Energy_ev	-27675.37791
PM7_Dipole_Debye	26.72416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.776
PM7_LUMO_Energy_ev	3.789
PM7_COSMO_Area_square_ang	282.87
PM7_COSMO_Volue_cubic_ang	311.21
PM7_Electron_Affinity_ev	-3.789
PM7_Ionization_Energy_ev	0.776
PM7_Energy_Gap_ev	4.565
PM7_Global_Hardness_ev	2.2825
PM7_Global_Softness_ev	0.43811610076670315
PM7_Chemical_Potential_ev	1.5065
PM7_Electronigativity_ev	-1.5065
PM7_Back_Donation_Energy_ev	-0.570625
PM7_Electrophilicity_ev	0.49716150054764513
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
SMILES	c1nc(nn1C2C(C(C(O2)COP(=O)([O-])[O-])O)O)C(=O)N
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc(n1)C(=O)N)COP(=O)(O)O
InChI	1/C8H13N4O8P/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(20-8)1-19-21(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18)/p-2/fC8H11N4O8P/h9H2/q-2
InChI_3D	1S/C8H13N4O8P/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(20-8)1-19-21(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18)/t3-,4-,5-,8-/m1/s1
AuxInfo	1/1/N:8,1,6,4,5,3,2,7,12,9,10,11,18,19,15,13,14,16,20,17,21/E:(16,17,18)/F:m/E:m/rA:32cCCCCCCCCNNNNO-O-OOOOOOPHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;d1s2;d2;s1s7s10;s3;;;d3;;s6s7;s4;s5;s8;s13s14d16s20;s1;s4;s5;s6;s7;s8;s8;s12;s12;s18;s19;/rC:;1.308,-.9518,0;1.8948,-1.7615,0;1.4634,3.0734,0;.5974,2.5704,0;2.2065,2.4043,0;.8058,1.5908,0;3.7255,1.5354,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;2.8895,-1.6582,0;6.3296,.0459,0;4.965,-.3256,0;1.487,-2.6746,0;5.9581,1.4104,0;1.8051,1.488,0;.4323,4.4875,0;-1.0665,2.028,0;4.5935,1.0389,0;5.4616,.5424,0;-.4756,.1543,0;1.8347,3.4083,0;.3932,3.0269,0;2.4995,2.8094,0;.3086,1.5381,0;3.9738,1.9694,0;3.4772,1.1014,0;3.0934,-1.2017,0;3.1829,-2.0631,0;.6349,4.9446,0;-1.4384,2.3622,0;
Duplicates	ChEBI189091
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189091.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189091.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189091.sdf