CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02236_s0_p7 (2494)

Formula C₇H₁₄N₂O₈P

MW 285.17

InChIKey OBQMLSFOUZUIOB-HIUASGESNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -5.06

logP -3.7086

PSA 183

MR 56.0965

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.28567

PM7_Total_Energy_ev -3961.08678

PM7_Electronic_Energy_ev -25381.57874

PM7_Dipole_Debye 15.33271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.444

PM7_LUMO_Energy_ev 2.45

PM7_COSMO_Area_square_ang 242.81

PM7_COSMO_Volue_cubic_ang 279.33

PM7_Electron_Affinity_ev -2.45

PM7_Ionization_Energy_ev 3.444

PM7_Energy_Gap_ev 5.894

PM7_Global_Hardness_ev 2.947

PM7_Global_Softness_ev 0.33932813030200204

PM7_Chemical_Potential_ev -0.497

PM7_Electronigativity_ev 0.497

PM7_Back_Donation_Energy_ev -0.73675

PM7_Electrophilicity_ev 0.04190855106888361

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

SMILES C(=O)(C[NH3+])NC1C(C(C(O1)COP(=O)([O-])[O-])O)O

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

InChI 1/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p-1/fC7H14N2O8P/h8-9H/q-1

InChI_3D 1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p+1/t3-,5-,6-,7-/m1/s1

AuxInfo 1/1/N:6,7,4,1,2,3,5,8,9,10,13,14,11,15,16,17,12,18/E:(13,14,15)/F:m/E:m/rA:32cCCCCCCCN+NOOOOOO-O-OPHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1;s4;s6;s1s5;d1;;s4s5;s2;s3;;;s7;d11s15s16s17;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s13;s14;s8;/rC: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;3.8161,3.5472,0;1.8142,1.8173,0;3.3133,.9497,0;-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;3.7479,2.4313,0;2.8824,2.9322,0;-1.6163,2.2155,0;-.751,2.7167,0;3.3833,3.7977,0;4.2488,3.2968,0;1.5647,2.2506,0;-.2234,-2.0341,0;2.8664,-.8424,0;4.0665,3.98,0;

Duplicates DB02236_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02236_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02236_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02236_s0_p7.sdf

Formula	C₇H₁₄N₂O₈P
MW	285.17
InChIKey	OBQMLSFOUZUIOB-HIUASGESNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-5.06
logP	-3.7086
PSA	183
MR	56.0965
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.28567
PM7_Total_Energy_ev	-3961.08678
PM7_Electronic_Energy_ev	-25381.57874
PM7_Dipole_Debye	15.33271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.444
PM7_LUMO_Energy_ev	2.45
PM7_COSMO_Area_square_ang	242.81
PM7_COSMO_Volue_cubic_ang	279.33
PM7_Electron_Affinity_ev	-2.45
PM7_Ionization_Energy_ev	3.444
PM7_Energy_Gap_ev	5.894
PM7_Global_Hardness_ev	2.947
PM7_Global_Softness_ev	0.33932813030200204
PM7_Chemical_Potential_ev	-0.497
PM7_Electronigativity_ev	0.497
PM7_Back_Donation_Energy_ev	-0.73675
PM7_Electrophilicity_ev	0.04190855106888361
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-[(2-azaniumylacetyl)amino]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
SMILES	C(=O)(C[NH3+])NC1C(C(C(O1)COP(=O)([O-])[O-])O)O
Canonical_SMILES	[NH3+]CC(=O)N[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O
InChI	1/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p-1/fC7H14N2O8P/h8-9H/q-1
InChI_3D	1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p+1/t3-,5-,6-,7-/m1/s1
AuxInfo	1/1/N:6,7,4,1,2,3,5,8,9,10,13,14,11,15,16,17,12,18/E:(13,14,15)/F:m/E:m/rA:32cCCCCCCCN+NOOOOOO-O-OPHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1;s4;s6;s1s5;d1;;s4s5;s2;s3;;;s7;d11s15s16s17;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s13;s14;s8;/rC: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;3.8161,3.5472,0;1.8142,1.8173,0;3.3133,.9497,0;-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;3.7479,2.4313,0;2.8824,2.9322,0;-1.6163,2.2155,0;-.751,2.7167,0;3.3833,3.7977,0;4.2488,3.2968,0;1.5647,2.2506,0;-.2234,-2.0341,0;2.8664,-.8424,0;4.0665,3.98,0;
Duplicates	DB02236_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02236_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02236_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02236_s0_p7.sdf