CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02382_s0 (2649)

Formula C₁₁H₁₄NO₉P

MW 335.21

InChIKey JOUIQRNQJGXQDC-KJQBJTEXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -4.66

logP -1.5992

PSA 167.44

MR 69.587

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -385.24023

PM7_Total_Energy_ev -4560.76659

PM7_Electronic_Energy_ev -31954.71181

PM7_Dipole_Debye 10.30792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev -1.924

PM7_COSMO_Area_square_ang 274.83

PM7_COSMO_Volue_cubic_ang 327.78

PM7_Electron_Affinity_ev 1.924

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 7.109

PM7_Global_Hardness_ev 3.5545

PM7_Global_Softness_ev 0.2813335208890139

PM7_Chemical_Potential_ev -5.4785

PM7_Electronigativity_ev 5.4785

PM7_Back_Donation_Energy_ev -0.888625

PM7_Electrophilicity_ev 4.221966837811225

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate

SMILES c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])O)O)O)C(=O)O

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1[n+]1cccc(c1)C(=O)O)COP(=O)(O)O

InChI 1/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/f/h15,17H

InChI_3D 1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p+1/t7-,8-,9-,10-/m1/s1

AuxInfo 1/2/N:1,2,3,4,11,5,9,7,8,10,6,12,18,19,14,17,13,15,20,21,16,22/E:(15,16)(17,18,19)/F:1,2,3,4,11,5,9,7,8,10,6,12,18,19,17,14,20,13,15,21,16,22/E:(18,19)/CRV:12+1,17-1/rA:36cCCCCCCCCCCCN+O-OOOOOOOOPHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;d3s4s10;;d6;;s9s10;s6;s7;s8;;s11;s13d15s20s21;s1;s2;s3;s4;s7;s8;s9;s10;s11;s11;s17;s18;s19;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;.6599,4.492,0;-.2069,3.9904,0;1.4019,3.8218,0;0,3.0104,0;2.9196,2.9506,0;0,2.0104,0;5.152,2.8221,0;1.7313,-1.0038,0;4.1563,1.0876,0;.9992,2.9061,0;2.5995,.495,0;-.369,5.9076,0;-1.8716,3.4505,0;5.5214,1.457,0;3.7869,2.4527,0;4.6542,1.9549,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0317,4.8263,0;-.4104,4.4471,0;1.6956,4.2264,0;-.4973,2.9585,0;3.1686,3.3842,0;2.6707,2.5169,0;3.0322,.2444,0;-.1657,6.3644,0;-2.243,3.7853,0;5.9538,1.7081,0;

Duplicates DB02382_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02382_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02382_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02382_s0.sdf

Formula	C₁₁H₁₄NO₉P
MW	335.21
InChIKey	JOUIQRNQJGXQDC-KJQBJTEXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-4.66
logP	-1.5992
PSA	167.44
MR	69.587
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-385.24023
PM7_Total_Energy_ev	-4560.76659
PM7_Electronic_Energy_ev	-31954.71181
PM7_Dipole_Debye	10.30792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	-1.924
PM7_COSMO_Area_square_ang	274.83
PM7_COSMO_Volue_cubic_ang	327.78
PM7_Electron_Affinity_ev	1.924
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	7.109
PM7_Global_Hardness_ev	3.5545
PM7_Global_Softness_ev	0.2813335208890139
PM7_Chemical_Potential_ev	-5.4785
PM7_Electronigativity_ev	5.4785
PM7_Back_Donation_Energy_ev	-0.888625
PM7_Electrophilicity_ev	4.221966837811225
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
SMILES	c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])O)O)O)C(=O)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1[n+]1cccc(c1)C(=O)O)COP(=O)(O)O
InChI	1/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/f/h15,17H
InChI_3D	1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p+1/t7-,8-,9-,10-/m1/s1
AuxInfo	1/2/N:1,2,3,4,11,5,9,7,8,10,6,12,18,19,14,17,13,15,20,21,16,22/E:(15,16)(17,18,19)/F:1,2,3,4,11,5,9,7,8,10,6,12,18,19,17,14,20,13,15,21,16,22/E:(18,19)/CRV:12+1,17-1/rA:36cCCCCCCCCCCCN+O-OOOOOOOOPHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;d3s4s10;;d6;;s9s10;s6;s7;s8;;s11;s13d15s20s21;s1;s2;s3;s4;s7;s8;s9;s10;s11;s11;s17;s18;s19;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;.6599,4.492,0;-.2069,3.9904,0;1.4019,3.8218,0;0,3.0104,0;2.9196,2.9506,0;0,2.0104,0;5.152,2.8221,0;1.7313,-1.0038,0;4.1563,1.0876,0;.9992,2.9061,0;2.5995,.495,0;-.369,5.9076,0;-1.8716,3.4505,0;5.5214,1.457,0;3.7869,2.4527,0;4.6542,1.9549,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0317,4.8263,0;-.4104,4.4471,0;1.6956,4.2264,0;-.4973,2.9585,0;3.1686,3.3842,0;2.6707,2.5169,0;3.0322,.2444,0;-.1657,6.3644,0;-2.243,3.7853,0;5.9538,1.7081,0;
Duplicates	DB02382_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02382_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02382_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02382_s0.sdf