CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190761_p0 (104656)

Formula C₈H₁₆N₃O₈P

MW 313.2

InChIKey PMCOGCVKOAOZQM-UUDNRDQWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.48

logP -1.6273

PSA 193.74

MR 63.7198

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -387.85693

PM7_Total_Energy_ev -4297.94422

PM7_Electronic_Energy_ev -28615.81484

PM7_Dipole_Debye 8.37719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.622

PM7_LUMO_Energy_ev 0.127

PM7_COSMO_Area_square_ang 276.59

PM7_COSMO_Volue_cubic_ang 323.35

PM7_Electron_Affinity_ev -0.127

PM7_Ionization_Energy_ev 9.622

PM7_Energy_Gap_ev 9.749

PM7_Global_Hardness_ev 4.8745

PM7_Global_Softness_ev 0.20514924607652066

PM7_Chemical_Potential_ev -4.7475

PM7_Electronigativity_ev 4.7475

PM7_Back_Donation_Energy_ev -1.218625

PM7_Electrophilicity_ev 2.311904426094984

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-[(~{E})-(1-amino-2-formamido-ethylidene)amino]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES C(=O)NCC(=NC1C(C(C(O1)COP(=O)(O)O)O)O)N

Canonical_SMILES O=CNC/C(=N[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O)/N

InChI 1/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/f/h10,15-16H,9H2

InChI_3D 1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1

AuxInfo 1/1/N:7,8,1,5,2,3,4,6,10,11,9,12,15,16,13,17,18,19,14,20/E:(15,16,17)/F:7,8,1,5,2,3,4,6,10,11,9,12,15,16,17,18,13,19,14,20/E:(15,16)/rA:36cCCCCCCCCNNNOOOOOOOOPHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2;s5;w2s6;s2;s1s7;d1;;s5s6;s3;s4;;;s8;d13s17s18s19;s1;s3;s4;s5;s6;s7;s7;s8;s8;s10;s10;s11;s15;s16;s17;s18;/rC:4.8161,3.5461,0;2.8142,1.8162,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.3151,2.6817,0;-1.1837,2.4661,0;1.8142,1.8173,0;3.3133,.9497,0;3.8161,3.5472,0;5.3151,2.6796,0;-2.6874,5.062,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;-1.3208,4.698,0;-3.0514,3.6955,0;-1.6849,3.3314,0;-2.1861,4.1967,0;5.0665,3.9789,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;2.8824,2.9322,0;3.7479,2.4313,0;-1.6163,2.2155,0;-.751,2.7167,0;3.8133,.9491,0;3.0628,.5169,0;3.5665,3.9805,0;-.2234,-2.0341,0;2.1331,-.6853,0;-1.3215,5.198,0;-3.0507,3.1955,0;

Duplicates ChEBI190761_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190761_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190761_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190761_p0.sdf

Formula	C₈H₁₆N₃O₈P
MW	313.2
InChIKey	PMCOGCVKOAOZQM-UUDNRDQWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.48
logP	-1.6273
PSA	193.74
MR	63.7198
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-387.85693
PM7_Total_Energy_ev	-4297.94422
PM7_Electronic_Energy_ev	-28615.81484
PM7_Dipole_Debye	8.37719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.622
PM7_LUMO_Energy_ev	0.127
PM7_COSMO_Area_square_ang	276.59
PM7_COSMO_Volue_cubic_ang	323.35
PM7_Electron_Affinity_ev	-0.127
PM7_Ionization_Energy_ev	9.622
PM7_Energy_Gap_ev	9.749
PM7_Global_Hardness_ev	4.8745
PM7_Global_Softness_ev	0.20514924607652066
PM7_Chemical_Potential_ev	-4.7475
PM7_Electronigativity_ev	4.7475
PM7_Back_Donation_Energy_ev	-1.218625
PM7_Electrophilicity_ev	2.311904426094984
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-[(~{E})-(1-amino-2-formamido-ethylidene)amino]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	C(=O)NCC(=NC1C(C(C(O1)COP(=O)(O)O)O)O)N
Canonical_SMILES	O=CNC/C(=N[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O)/N
InChI	1/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/f/h10,15-16H,9H2
InChI_3D	1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1
AuxInfo	1/1/N:7,8,1,5,2,3,4,6,10,11,9,12,15,16,13,17,18,19,14,20/E:(15,16,17)/F:7,8,1,5,2,3,4,6,10,11,9,12,15,16,17,18,13,19,14,20/E:(15,16)/rA:36cCCCCCCCCNNNOOOOOOOOPHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2;s5;w2s6;s2;s1s7;d1;;s5s6;s3;s4;;;s8;d13s17s18s19;s1;s3;s4;s5;s6;s7;s7;s8;s8;s10;s10;s11;s15;s16;s17;s18;/rC:4.8161,3.5461,0;2.8142,1.8162,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.3151,2.6817,0;-1.1837,2.4661,0;1.8142,1.8173,0;3.3133,.9497,0;3.8161,3.5472,0;5.3151,2.6796,0;-2.6874,5.062,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;-1.3208,4.698,0;-3.0514,3.6955,0;-1.6849,3.3314,0;-2.1861,4.1967,0;5.0665,3.9789,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;2.8824,2.9322,0;3.7479,2.4313,0;-1.6163,2.2155,0;-.751,2.7167,0;3.8133,.9491,0;3.0628,.5169,0;3.5665,3.9805,0;-.2234,-2.0341,0;2.1331,-.6853,0;-1.3215,5.198,0;-3.0507,3.1955,0;
Duplicates	ChEBI190761_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190761_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190761_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190761_p0.sdf