CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02236_s0_p0 (2493)

Formula C₇H₁₅N₂O₈P

MW 286.18

InChIKey OBQMLSFOUZUIOB-RAIZMQIKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.74

logP -2.2915

PSA 181.38

MR 54.8388

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -414.3697

PM7_Total_Energy_ev -3976.18995

PM7_Electronic_Energy_ev -24916.50282

PM7_Dipole_Debye 2.45756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.126

PM7_LUMO_Energy_ev -0.64

PM7_COSMO_Area_square_ang 257.82

PM7_COSMO_Volue_cubic_ang 288.11

PM7_Electron_Affinity_ev 0.64

PM7_Ionization_Energy_ev 10.126

PM7_Energy_Gap_ev 9.486

PM7_Global_Hardness_ev 4.743

PM7_Global_Softness_ev 0.2108370229812355

PM7_Chemical_Potential_ev -5.383

PM7_Electronigativity_ev 5.383

PM7_Back_Donation_Energy_ev -1.18575

PM7_Electrophilicity_ev 3.054679422306557

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

SMILES C(=O)(CN)NC1C(C(C(O1)COP(=O)(O)O)O)O

Canonical_SMILES NCC(=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)/f/h9,13-14H

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)/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:6,7,4,1,2,3,5,8,9,10,13,14,15,16,11,17,12,18/E:(13,14)/rA:33cCCCCCCCNNOOOOOOOOPHHHHHHHHHHHHHHH/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;s15;s16;/rC:1.3151,2.6838,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.8161,3.5493,0;-1.1837,2.4661,0;2.317,4.4148,0;1.8142,1.8173,0;.3151,2.6849,0;-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;2.2488,3.2989,0;1.3833,3.7998,0;-1.6163,2.2155,0;-.751,2.7167,0;2.817,4.4143,0;2.0674,4.8481,0;2.3142,1.8168,0;-.2234,-2.0341,0;2.8664,-.8424,0;-1.3215,5.198,0;-3.0507,3.1955,0;

Duplicates DB02236_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02236_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02236_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02236_s0_p0.sdf

Formula	C₇H₁₅N₂O₈P
MW	286.18
InChIKey	OBQMLSFOUZUIOB-RAIZMQIKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.74
logP	-2.2915
PSA	181.38
MR	54.8388
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-414.3697
PM7_Total_Energy_ev	-3976.18995
PM7_Electronic_Energy_ev	-24916.50282
PM7_Dipole_Debye	2.45756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.126
PM7_LUMO_Energy_ev	-0.64
PM7_COSMO_Area_square_ang	257.82
PM7_COSMO_Volue_cubic_ang	288.11
PM7_Electron_Affinity_ev	0.64
PM7_Ionization_Energy_ev	10.126
PM7_Energy_Gap_ev	9.486
PM7_Global_Hardness_ev	4.743
PM7_Global_Softness_ev	0.2108370229812355
PM7_Chemical_Potential_ev	-5.383
PM7_Electronigativity_ev	5.383
PM7_Back_Donation_Energy_ev	-1.18575
PM7_Electrophilicity_ev	3.054679422306557
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-[(2-aminoacetyl)amino]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	C(=O)(CN)NC1C(C(C(O1)COP(=O)(O)O)O)O
Canonical_SMILES	NCC(=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)/f/h9,13-14H
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)/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:6,7,4,1,2,3,5,8,9,10,13,14,15,16,11,17,12,18/E:(13,14)/rA:33cCCCCCCCNNOOOOOOOOPHHHHHHHHHHHHHHH/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;s15;s16;/rC:1.3151,2.6838,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.8161,3.5493,0;-1.1837,2.4661,0;2.317,4.4148,0;1.8142,1.8173,0;.3151,2.6849,0;-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;2.2488,3.2989,0;1.3833,3.7998,0;-1.6163,2.2155,0;-.751,2.7167,0;2.817,4.4143,0;2.0674,4.8481,0;2.3142,1.8168,0;-.2234,-2.0341,0;2.8664,-.8424,0;-1.3215,5.198,0;-3.0507,3.1955,0;
Duplicates	DB02236_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02236_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02236_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02236_s0_p0.sdf