CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02213 (2465)

Formula C₁₂H₁₅NO₈

MW 301.25

InChIKey VCCMGHVCRFMITI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.41

logP -0.7033

PSA 145.2

MR 69.4092

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.42257

PM7_Total_Energy_ev -4221.37438

PM7_Electronic_Energy_ev -28623.31398

PM7_Dipole_Debye 1.88864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.924

PM7_LUMO_Energy_ev -1.315

PM7_COSMO_Area_square_ang 289.7

PM7_COSMO_Volue_cubic_ang 328.62

PM7_Electron_Affinity_ev 1.315

PM7_Ionization_Energy_ev 9.924

PM7_Energy_Gap_ev 8.609

PM7_Global_Hardness_ev 4.3045

PM7_Global_Softness_ev 0.23231501916598907

PM7_Chemical_Potential_ev -5.6195

PM7_Electronigativity_ev 5.6195

PM7_Back_Donation_Energy_ev -1.076125

PM7_Electrophilicity_ev 3.6681124695086536

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

SMILES c1cc(cc(c1)OC2C(C(C(C(O2)CO)O)O)O)N(=O)=O

Canonical_SMILES OC[C@H]1O[C@H](Oc2cccc(c2)N(=O)=O)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-2-6(4-7)13(18)19/h1-4,8-12,14-17H,5H2

InChI_3D 1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-2-6(4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12+/m1/s1

AuxInfo 1/0/N:1,2,3,4,12,5,6,10,8,7,9,11,13,20,18,17,19,14,15,21,16/E:(18,19)/CRV:13.5/rA:36cCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s8;s9;s10;s5;d13;d13;s10s11;s7;s8;s9;s12;s6s11;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s17;s18;s19;s20;/rC:3.8369,2.0128,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;3.5424,3.7226,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;3.8894,4.6604,0;3.2508,5.4299,0;4.8752,4.8287,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.1574,1.6289,0;4.6727,3.037,0;2.6748,1.3724,0;2.233,3.9371,0;-.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;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates DB02213

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02213.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02213.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02213.sdf

Formula	C₁₂H₁₅NO₈
MW	301.25
InChIKey	VCCMGHVCRFMITI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.41
logP	-0.7033
PSA	145.2
MR	69.4092
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.42257
PM7_Total_Energy_ev	-4221.37438
PM7_Electronic_Energy_ev	-28623.31398
PM7_Dipole_Debye	1.88864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.924
PM7_LUMO_Energy_ev	-1.315
PM7_COSMO_Area_square_ang	289.7
PM7_COSMO_Volue_cubic_ang	328.62
PM7_Electron_Affinity_ev	1.315
PM7_Ionization_Energy_ev	9.924
PM7_Energy_Gap_ev	8.609
PM7_Global_Hardness_ev	4.3045
PM7_Global_Softness_ev	0.23231501916598907
PM7_Chemical_Potential_ev	-5.6195
PM7_Electronigativity_ev	5.6195
PM7_Back_Donation_Energy_ev	-1.076125
PM7_Electrophilicity_ev	3.6681124695086536
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(3-nitrophenoxy)tetrahydropyran-3,4,5-triol
SMILES	c1cc(cc(c1)OC2C(C(C(C(O2)CO)O)O)O)N(=O)=O
Canonical_SMILES	OC[C@H]1O[C@H](Oc2cccc(c2)N(=O)=O)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-2-6(4-7)13(18)19/h1-4,8-12,14-17H,5H2
InChI_3D	1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-2-6(4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12+/m1/s1
AuxInfo	1/0/N:1,2,3,4,12,5,6,10,8,7,9,11,13,20,18,17,19,14,15,21,16/E:(18,19)/CRV:13.5/rA:36cCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s8;s9;s10;s5;d13;d13;s10s11;s7;s8;s9;s12;s6s11;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s17;s18;s19;s20;/rC:3.8369,2.0128,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;3.5424,3.7226,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;3.8894,4.6604,0;3.2508,5.4299,0;4.8752,4.8287,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.1574,1.6289,0;4.6727,3.037,0;2.6748,1.3724,0;2.233,3.9371,0;-.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;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	DB02213
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02213.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02213.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02213.sdf