CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02218_p0 (2471)

Formula C₁₃H₂₃NO₈

MW 321.33

InChIKey RBZIIHWPZWOIDU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 9

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -4.26

logP -3.822

PSA 162.87

MR 71.9223

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.95494

PM7_Total_Energy_ev -4455.50621

PM7_Electronic_Energy_ev -33473.56802

PM7_Dipole_Debye 5.40677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev 0.447

PM7_COSMO_Area_square_ang 309.15

PM7_COSMO_Volue_cubic_ang 367.07

PM7_Electron_Affinity_ev -0.447

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 9.619

PM7_Global_Hardness_ev 4.8095

PM7_Global_Softness_ev 0.20792182139515542

PM7_Chemical_Potential_ev -4.3625

PM7_Electronigativity_ev 4.3625

PM7_Back_Donation_Energy_ev -1.202375

PM7_Electrophilicity_ev 1.9785223256055724

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-6-methyl-5-[[(1~{S},4~{R},5~{S},6~{S})-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]tetrahydropyran-2,3,4-triol

SMILES C1=C(C(C(C(C1NC2C(C(C(OC2C)O)O)O)O)O)O)CO

Canonical_SMILES OCC1=C[C@H](N[C@@H]2[C@@H](C)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C13H23NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-21H,3H2,1H3

InChI_3D 1S/C13H23NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-21H,3H2,1H3/t4-,6+,7-,8-,9+,10+,11+,12-,13+/m1/s1

AuxInfo 1/0/N:12,1,13,10,2,3,5,4,6,8,7,9,11,14,22,16,17,19,18,20,21,15/rA:45cCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;s4s6;s5;s8;s5;s9;s10;s2;s3s5;s10s11;s4;s6;s7;s8;s9;s11;s13;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s16;s17;s18;s19;s20;s21;s22;/rC:-4.1712,-1.2855,0;-4.8155,-2.0503,0;-3.1857,-1.4553,0;-4.4708,-2.9946,0;-.8675,.4975,0;-2.841,-2.3996,0;-3.4818,-3.174,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;-6.5387,-1.7456,0;-1.4629,-1.1481,0;0,2.0104,0;-5.4557,-3.1672,0;-1.7095,-3.7346,0;-4.0819,-4.8178,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-7.5235,-1.5715,0;-4.3426,-.8158,0;-3.1871,-.9553,0;-4.4722,-3.4946,0;-1.36,.5838,0;-2.4087,-2.1483,0;-3.048,-3.4227,0;-.321,-.3833,0;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;-6.4517,-1.2532,0;-6.6258,-2.238,0;-1.1407,-1.5305,0;-5.6272,-3.6369,0;-1.2176,-3.6454,0;-3.7609,-5.2012,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;-7.6942,-1.1015,0;

Duplicates DB02218_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02218_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02218_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02218_p0.sdf

Formula	C₁₃H₂₃NO₈
MW	321.33
InChIKey	RBZIIHWPZWOIDU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	9
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-4.26
logP	-3.822
PSA	162.87
MR	71.9223
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.95494
PM7_Total_Energy_ev	-4455.50621
PM7_Electronic_Energy_ev	-33473.56802
PM7_Dipole_Debye	5.40677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	0.447
PM7_COSMO_Area_square_ang	309.15
PM7_COSMO_Volue_cubic_ang	367.07
PM7_Electron_Affinity_ev	-0.447
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	9.619
PM7_Global_Hardness_ev	4.8095
PM7_Global_Softness_ev	0.20792182139515542
PM7_Chemical_Potential_ev	-4.3625
PM7_Electronigativity_ev	4.3625
PM7_Back_Donation_Energy_ev	-1.202375
PM7_Electrophilicity_ev	1.9785223256055724
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-6-methyl-5-[[(1~{S},4~{R},5~{S},6~{S})-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]tetrahydropyran-2,3,4-triol
SMILES	C1=C(C(C(C(C1NC2C(C(C(OC2C)O)O)O)O)O)O)CO
Canonical_SMILES	OCC1=C[C@H](N[C@@H]2[C@@H](C)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C13H23NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-21H,3H2,1H3
InChI_3D	1S/C13H23NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-21H,3H2,1H3/t4-,6+,7-,8-,9+,10+,11+,12-,13+/m1/s1
AuxInfo	1/0/N:12,1,13,10,2,3,5,4,6,8,7,9,11,14,22,16,17,19,18,20,21,15/rA:45cCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;s4s6;s5;s8;s5;s9;s10;s2;s3s5;s10s11;s4;s6;s7;s8;s9;s11;s13;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s16;s17;s18;s19;s20;s21;s22;/rC:-4.1712,-1.2855,0;-4.8155,-2.0503,0;-3.1857,-1.4553,0;-4.4708,-2.9946,0;-.8675,.4975,0;-2.841,-2.3996,0;-3.4818,-3.174,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;-6.5387,-1.7456,0;-1.4629,-1.1481,0;0,2.0104,0;-5.4557,-3.1672,0;-1.7095,-3.7346,0;-4.0819,-4.8178,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-7.5235,-1.5715,0;-4.3426,-.8158,0;-3.1871,-.9553,0;-4.4722,-3.4946,0;-1.36,.5838,0;-2.4087,-2.1483,0;-3.048,-3.4227,0;-.321,-.3833,0;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;-6.4517,-1.2532,0;-6.6258,-2.238,0;-1.1407,-1.5305,0;-5.6272,-3.6369,0;-1.2176,-3.6454,0;-3.7609,-5.2012,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;-7.6942,-1.1015,0;
Duplicates	DB02218_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02218_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02218_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02218_p0.sdf