CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18413_s0_p0_t1 (7021)

Formula C₈H₁₅N₃O₈P

MW 312.2

InChIKey PMCOGCVKOAOZQM-PGSMIEPJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -5.81

logP -1.4131

PSA 205.23

MR 64.6825

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -384.85119

PM7_Total_Energy_ev -4284.43092

PM7_Electronic_Energy_ev -29997.01506

PM7_Dipole_Debye 11.16498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.523

PM7_LUMO_Energy_ev 2.342

PM7_COSMO_Area_square_ang 249.19

PM7_COSMO_Volue_cubic_ang 303.4

PM7_Electron_Affinity_ev -2.342

PM7_Ionization_Energy_ev 4.523

PM7_Energy_Gap_ev 6.865

PM7_Global_Hardness_ev 3.4325

PM7_Global_Softness_ev 0.29133284777858703

PM7_Chemical_Potential_ev -1.0905

PM7_Electronigativity_ev 1.0905

PM7_Back_Donation_Energy_ev -0.858125

PM7_Electrophilicity_ev 0.17322509104151493

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

SMILES C(=O)NCC(=[NH+]C1C(C(C(O1)COP(=O)([O-])[O-])O)O)N

Canonical_SMILES O=CNC/C(=[NH]/[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)/p-1/fC8H15N3O8P/h10-11H,9H2/q-1

InChI_3D 1S/C8H17N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,11,13-14H,1-2,9H2,(H,10,12)(H2,15,16,17)/b11-5-/t4-,6-,7-,8+/m1/s1

AuxInfo 1/1/N:7,8,1,5,2,3,4,6,9,10,11,14,17,18,12,13,15,19,16,20/E:(15,16,17)/F:m/E:m/rA:35cCCCCCCCCNNN+O-O-OOOOOOPHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2;s5;s2;s1s7;w2s6;;;d1;;s5s6;s3;s4;s8;s12s13d15s19;s1;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;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;3.3133,.9497,0;3.8161,3.5472,0;1.8142,1.8173,0;-2.6874,5.062,0;-1.3208,4.698,0;5.3151,2.6796,0;-3.0514,3.6955,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;-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;1.5647,2.2506,0;-.2234,-2.0341,0;2.1331,-.6853,0;

Duplicates ChEBI18413_s0_p0_t1;ChEBI18413_s0_p7_t0;ChEBI18413_s0_p7_t1;ChEBI58478_s0_t0;ChEBI58478_s0_t1;ChEBI147287_t0;ChEBI147287_t1;ChEBI190761_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18413_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18413_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18413_s0_p0_t1.sdf

Formula	C₈H₁₅N₃O₈P
MW	312.2
InChIKey	PMCOGCVKOAOZQM-PGSMIEPJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-5.81
logP	-1.4131
PSA	205.23
MR	64.6825
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-384.85119
PM7_Total_Energy_ev	-4284.43092
PM7_Electronic_Energy_ev	-29997.01506
PM7_Dipole_Debye	11.16498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.523
PM7_LUMO_Energy_ev	2.342
PM7_COSMO_Area_square_ang	249.19
PM7_COSMO_Volue_cubic_ang	303.4
PM7_Electron_Affinity_ev	-2.342
PM7_Ionization_Energy_ev	4.523
PM7_Energy_Gap_ev	6.865
PM7_Global_Hardness_ev	3.4325
PM7_Global_Softness_ev	0.29133284777858703
PM7_Chemical_Potential_ev	-1.0905
PM7_Electronigativity_ev	1.0905
PM7_Back_Donation_Energy_ev	-0.858125
PM7_Electrophilicity_ev	0.17322509104151493
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S})-5-(1-amino-2-formamido-ethylidene)ammonio-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
SMILES	C(=O)NCC(=[NH+]C1C(C(C(O1)COP(=O)([O-])[O-])O)O)N
Canonical_SMILES	O=CNC/C(=[NH]/[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)/p-1/fC8H15N3O8P/h10-11H,9H2/q-1
InChI_3D	1S/C8H17N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,11,13-14H,1-2,9H2,(H,10,12)(H2,15,16,17)/b11-5-/t4-,6-,7-,8+/m1/s1
AuxInfo	1/1/N:7,8,1,5,2,3,4,6,9,10,11,14,17,18,12,13,15,19,16,20/E:(15,16,17)/F:m/E:m/rA:35cCCCCCCCCNNN+O-O-OOOOOOPHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2;s5;s2;s1s7;w2s6;;;d1;;s5s6;s3;s4;s8;s12s13d15s19;s1;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;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;3.3133,.9497,0;3.8161,3.5472,0;1.8142,1.8173,0;-2.6874,5.062,0;-1.3208,4.698,0;5.3151,2.6796,0;-3.0514,3.6955,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;-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;1.5647,2.2506,0;-.2234,-2.0341,0;2.1331,-.6853,0;
Duplicates	ChEBI18413_s0_p0_t1;ChEBI18413_s0_p7_t0;ChEBI18413_s0_p7_t1;ChEBI58478_s0_t0;ChEBI58478_s0_t1;ChEBI147287_t0;ChEBI147287_t1;ChEBI190761_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18413_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18413_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18413_s0_p0_t1.sdf