CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03242 (3520)

Formula C₁₂H₁₇NO₆

MW 271.27

InChIKey MIAKOEWBCMPCQR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.1

logP -0.9713

PSA 125.4

MR 64.9916

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.30552

PM7_Total_Energy_ev -3661.07615

PM7_Electronic_Energy_ev -24652.22291

PM7_Dipole_Debye 4.30598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.139

PM7_LUMO_Energy_ev 0.123

PM7_COSMO_Area_square_ang 276.05

PM7_COSMO_Volue_cubic_ang 308.96

PM7_Electron_Affinity_ev -0.123

PM7_Ionization_Energy_ev 8.139

PM7_Energy_Gap_ev 8.262

PM7_Global_Hardness_ev 4.131

PM7_Global_Softness_ev 0.2420721374969741

PM7_Chemical_Potential_ev -4.008

PM7_Electronigativity_ev 4.008

PM7_Back_Donation_Energy_ev -1.03275

PM7_Electrophilicity_ev 1.9443311546840958

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

SMILES c1cc(ccc1N)OC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@H](Oc2ccc(cc2)N)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2

InChI_3D 1S/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2/t8-,9+,10+,11-,12+/m1/s1

AuxInfo 1/0/N:1,2,3,4,12,5,6,10,8,7,9,11,13,18,16,15,17,19,14/E:(1,2)(3,4)/rA:36cCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s10;s5;s10s11;s7;s8;s9;s12;s6s11;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s13;s13;s15;s16;s17;s18;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.1654,3.1219,0;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;3.7159,4.1915,0;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;5.4853,2.7376,0;5.3383,3.5911,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates DB03242

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03242.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03242.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03242.sdf

Formula	C₁₂H₁₇NO₆
MW	271.27
InChIKey	MIAKOEWBCMPCQR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.1
logP	-0.9713
PSA	125.4
MR	64.9916
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.30552
PM7_Total_Energy_ev	-3661.07615
PM7_Electronic_Energy_ev	-24652.22291
PM7_Dipole_Debye	4.30598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.139
PM7_LUMO_Energy_ev	0.123
PM7_COSMO_Area_square_ang	276.05
PM7_COSMO_Volue_cubic_ang	308.96
PM7_Electron_Affinity_ev	-0.123
PM7_Ionization_Energy_ev	8.139
PM7_Energy_Gap_ev	8.262
PM7_Global_Hardness_ev	4.131
PM7_Global_Softness_ev	0.2420721374969741
PM7_Chemical_Potential_ev	-4.008
PM7_Electronigativity_ev	4.008
PM7_Back_Donation_Energy_ev	-1.03275
PM7_Electrophilicity_ev	1.9443311546840958
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(4-aminophenoxy)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(ccc1N)OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](Oc2ccc(cc2)N)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2
InChI_3D	1S/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2/t8-,9+,10+,11-,12+/m1/s1
AuxInfo	1/0/N:1,2,3,4,12,5,6,10,8,7,9,11,13,18,16,15,17,19,14/E:(1,2)(3,4)/rA:36cCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s10;s5;s10s11;s7;s8;s9;s12;s6s11;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s13;s13;s15;s16;s17;s18;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.1654,3.1219,0;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;3.7159,4.1915,0;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;5.4853,2.7376,0;5.3383,3.5911,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	DB03242
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03242.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03242.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03242.sdf