CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17284_s0_p7 (6280)

Formula C₅H₁₁NO₇P

MW 228.12

InChIKey SKCBPEVYGOQGJN-CSUMWASUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.18

logP -3.2157

PSA 153.9

MR 43.4808

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -347.51453

PM7_Total_Energy_ev -3193.92632

PM7_Electronic_Energy_ev -17704.37392

PM7_Dipole_Debye 11.61604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.439

PM7_LUMO_Energy_ev 4.472

PM7_COSMO_Area_square_ang 197.9

PM7_COSMO_Volue_cubic_ang 214.88

PM7_Electron_Affinity_ev -4.472

PM7_Ionization_Energy_ev 4.439

PM7_Energy_Gap_ev 8.911

PM7_Global_Hardness_ev 4.4555

PM7_Global_Softness_ev 0.22444170126809562

PM7_Chemical_Potential_ev 0.0165

PM7_Electronigativity_ev -0.0165

PM7_Back_Donation_Energy_ev -1.113875

PM7_Electrophilicity_ev 0.00003055212658511951

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

SMILES C1(C(C(OC1COP(=O)([O-])[O-])[NH3+])O)O

Canonical_SMILES O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1O)[NH3+]

InChI 1/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/p-1/fC5H11NO7P/h6H/q-1

InChI_3D 1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/p+1/t2-,3-,4-,5-/m1/s1

AuxInfo 1/1/N:5,3,1,2,4,6,9,10,7,11,12,13,8,14/E:(9,10,11)/F:m/E:m/rA:25cCCCCCN+OOOOO-O-OPHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s3s4;s1;s2;;;s5;d7s11s12s13;s1;s2;s3;s4;s5;s5;s6;s6;s9;s10;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;1.8142,1.8173,0;-2.6874,5.062,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;-1.3208,4.698,0;-3.0514,3.6955,0;-1.6849,3.3314,0;-2.1861,4.1967,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;1.3815,2.0678,0;2.247,1.5668,0;-.2234,-2.0341,0;2.8664,-.8424,0;2.0647,2.25,0;

Duplicates ChEBI17284_s0_p7;ChEBI37737_p7;ChEBI58089_s0;ChEBI58681

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17284_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17284_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17284_s0_p7.sdf

Formula	C₅H₁₁NO₇P
MW	228.12
InChIKey	SKCBPEVYGOQGJN-CSUMWASUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.18
logP	-3.2157
PSA	153.9
MR	43.4808
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-347.51453
PM7_Total_Energy_ev	-3193.92632
PM7_Electronic_Energy_ev	-17704.37392
PM7_Dipole_Debye	11.61604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.439
PM7_LUMO_Energy_ev	4.472
PM7_COSMO_Area_square_ang	197.9
PM7_COSMO_Volue_cubic_ang	214.88
PM7_Electron_Affinity_ev	-4.472
PM7_Ionization_Energy_ev	4.439
PM7_Energy_Gap_ev	8.911
PM7_Global_Hardness_ev	4.4555
PM7_Global_Softness_ev	0.22444170126809562
PM7_Chemical_Potential_ev	0.0165
PM7_Electronigativity_ev	-0.0165
PM7_Back_Donation_Energy_ev	-1.113875
PM7_Electrophilicity_ev	0.00003055212658511951
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-azaniumyl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
SMILES	C1(C(C(OC1COP(=O)([O-])[O-])[NH3+])O)O
Canonical_SMILES	O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1O)[NH3+]
InChI	1/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/p-1/fC5H11NO7P/h6H/q-1
InChI_3D	1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/p+1/t2-,3-,4-,5-/m1/s1
AuxInfo	1/1/N:5,3,1,2,4,6,9,10,7,11,12,13,8,14/E:(9,10,11)/F:m/E:m/rA:25cCCCCCN+OOOOO-O-OPHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s3s4;s1;s2;;;s5;d7s11s12s13;s1;s2;s3;s4;s5;s5;s6;s6;s9;s10;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;1.8142,1.8173,0;-2.6874,5.062,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;-1.3208,4.698,0;-3.0514,3.6955,0;-1.6849,3.3314,0;-2.1861,4.1967,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;1.3815,2.0678,0;2.247,1.5668,0;-.2234,-2.0341,0;2.8664,-.8424,0;2.0647,2.25,0;
Duplicates	ChEBI17284_s0_p7;ChEBI37737_p7;ChEBI58089_s0;ChEBI58681
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17284_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17284_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17284_s0_p7.sdf