CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08297_t0 (7875)

Formula C₁₂H₁₅NO₇

MW 285.25

InChIKey SWRPIVXPHLYETN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.19

logP 0.2157

PSA 128.81

MR 66.6669

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.00888

PM7_Total_Energy_ev -3926.21179

PM7_Electronic_Energy_ev -26988.59882

PM7_Dipole_Debye 5.47951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.343

PM7_LUMO_Energy_ev -1.142

PM7_COSMO_Area_square_ang 271.55

PM7_COSMO_Volue_cubic_ang 319.75

PM7_Electron_Affinity_ev 1.142

PM7_Ionization_Energy_ev 10.343

PM7_Energy_Gap_ev 9.201

PM7_Global_Hardness_ev 4.6005

PM7_Global_Softness_ev 0.2173676774263667

PM7_Chemical_Potential_ev -5.7425

PM7_Electronigativity_ev 5.7425

PM7_Back_Donation_Energy_ev -1.150125

PM7_Electrophilicity_ev 3.58399154983154

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R},6~{S})-2-methyl-6-(2-nitrophenoxy)tetrahydropyran-3,4,5-triol

SMILES c1ccc(c(c1)[N+](=O)[O-])OC2C(C(C(C(O2)C)O)O)O

Canonical_SMILES O[C@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)C)Oc1ccccc1[N](=O)O

InChI 1/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3

InChI_3D 1S/C12H16NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3,(H,17,18)/t6-,9+,10+,11-,12+/m1/s1

AuxInfo 1/0/N:12,1,2,3,4,10,5,6,8,7,9,11,13,18,17,19,14,15,16,20/E:(17,18)/CRV:13.5/rA:35cCCCCCCCCCCCCN+O-OOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s10;s5;s13;d13;s10s11;s7;s8;s9;s6s11;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s12;s17;s18;s19;/rC:4.1799,2.9521,0;3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.9143,4.3224,0;.9283,4.1555,0;2.2627,5.2597,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;1.2132,2.441,0;4.6727,3.037,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;

Duplicates DB08297_t0;DB08297_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08297_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08297_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08297_t0.sdf

Formula	C₁₂H₁₅NO₇
MW	285.25
InChIKey	SWRPIVXPHLYETN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.19
logP	0.2157
PSA	128.81
MR	66.6669
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.00888
PM7_Total_Energy_ev	-3926.21179
PM7_Electronic_Energy_ev	-26988.59882
PM7_Dipole_Debye	5.47951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.343
PM7_LUMO_Energy_ev	-1.142
PM7_COSMO_Area_square_ang	271.55
PM7_COSMO_Volue_cubic_ang	319.75
PM7_Electron_Affinity_ev	1.142
PM7_Ionization_Energy_ev	10.343
PM7_Energy_Gap_ev	9.201
PM7_Global_Hardness_ev	4.6005
PM7_Global_Softness_ev	0.2173676774263667
PM7_Chemical_Potential_ev	-5.7425
PM7_Electronigativity_ev	5.7425
PM7_Back_Donation_Energy_ev	-1.150125
PM7_Electrophilicity_ev	3.58399154983154
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R},6~{S})-2-methyl-6-(2-nitrophenoxy)tetrahydropyran-3,4,5-triol
SMILES	c1ccc(c(c1)[N+](=O)[O-])OC2C(C(C(C(O2)C)O)O)O
Canonical_SMILES	O[C@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)C)Oc1ccccc1[N](=O)O
InChI	1/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3
InChI_3D	1S/C12H16NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3,(H,17,18)/t6-,9+,10+,11-,12+/m1/s1
AuxInfo	1/0/N:12,1,2,3,4,10,5,6,8,7,9,11,13,18,17,19,14,15,16,20/E:(17,18)/CRV:13.5/rA:35cCCCCCCCCCCCCN+O-OOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s10;s5;s13;d13;s10s11;s7;s8;s9;s6s11;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s12;s17;s18;s19;/rC:4.1799,2.9521,0;3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.9143,4.3224,0;.9283,4.1555,0;2.2627,5.2597,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;1.2132,2.441,0;4.6727,3.037,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;
Duplicates	DB08297_t0;DB08297_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08297_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08297_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08297_t0.sdf