CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190246_p0 (104342)

Formula C₁₃H₂₃NO₈

MW 321.33

InChIKey OCTNNXHKAOLDJL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 8

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 -4.77

logP -4.168

PSA 162.87

MR 71.9223

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.18278

PM7_Total_Energy_ev -4455.31603

PM7_Electronic_Energy_ev -32433.28691

PM7_Dipole_Debye 6.11271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.708

PM7_LUMO_Energy_ev 0.145

PM7_COSMO_Area_square_ang 318.19

PM7_COSMO_Volue_cubic_ang 367.31

PM7_Electron_Affinity_ev -0.145

PM7_Ionization_Energy_ev 9.708

PM7_Energy_Gap_ev 9.853

PM7_Global_Hardness_ev 4.9265

PM7_Global_Softness_ev 0.20298386278290875

PM7_Chemical_Potential_ev -4.7815

PM7_Electronigativity_ev 4.7815

PM7_Back_Donation_Energy_ev -1.231625

PM7_Electrophilicity_ev 2.3203838678575055

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

SMILES C1=C(C(C(C(C1NC2COC(C(C2O)O)CO)O)O)O)CO

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

InChI 1/C13H23NO8/c15-2-5-1-6(10(18)13(21)9(5)17)14-7-4-22-8(3-16)12(20)11(7)19/h1,6-21H,2-4H2

InChI_3D 1S/C13H23NO8/c15-2-5-1-6(10(18)13(21)9(5)17)14-7-4-22-8(3-16)12(20)11(7)19/h1,6-21H,2-4H2/t6-,7-,8+,9+,10-,11+,12+,13-/m0/s1

AuxInfo 1/0/N:1,12,13,3,2,4,6,11,5,7,9,10,8,14,21,22,16,17,19,20,18,15/rA:45cCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;s4;s5s7;s6;s9;s10;s2;s11;s4s6;s3s11;s5;s7;s8;s9;s10;s12;s13;s1;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s16;s17;s18;s19;s20;s21;s22;/rC:-4.1712,-1.2855,0;-4.8155,-2.0503,0;-.8675,1.5027,0;-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;-6.5387,-1.7456,0;1.4725,3.1448,0;-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;-7.5235,-1.5715,0;1.8182,4.0831,0;-4.3426,-.8158,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-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;-6.4517,-1.2532,0;-6.6258,-2.238,0;1.0033,3.3177,0;1.9417,2.9719,0;-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;-7.6942,-1.1015,0;1.4983,4.4674,0;

Duplicates ChEBI190246_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190246_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190246_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190246_p0.sdf

Formula	C₁₃H₂₃NO₈
MW	321.33
InChIKey	OCTNNXHKAOLDJL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	8
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	-4.77
logP	-4.168
PSA	162.87
MR	71.9223
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.18278
PM7_Total_Energy_ev	-4455.31603
PM7_Electronic_Energy_ev	-32433.28691
PM7_Dipole_Debye	6.11271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.708
PM7_LUMO_Energy_ev	0.145
PM7_COSMO_Area_square_ang	318.19
PM7_COSMO_Volue_cubic_ang	367.31
PM7_Electron_Affinity_ev	-0.145
PM7_Ionization_Energy_ev	9.708
PM7_Energy_Gap_ev	9.853
PM7_Global_Hardness_ev	4.9265
PM7_Global_Softness_ev	0.20298386278290875
PM7_Chemical_Potential_ev	-4.7815
PM7_Electronigativity_ev	4.7815
PM7_Back_Donation_Energy_ev	-1.231625
PM7_Electrophilicity_ev	2.3203838678575055
OPENEYE_Name	(1~{S},2~{S},3~{R},6~{S})-6-[[(3~{S},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILES	C1=C(C(C(C(C1NC2COC(C(C2O)O)CO)O)O)O)CO
Canonical_SMILES	OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)N[C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C13H23NO8/c15-2-5-1-6(10(18)13(21)9(5)17)14-7-4-22-8(3-16)12(20)11(7)19/h1,6-21H,2-4H2
InChI_3D	1S/C13H23NO8/c15-2-5-1-6(10(18)13(21)9(5)17)14-7-4-22-8(3-16)12(20)11(7)19/h1,6-21H,2-4H2/t6-,7-,8+,9+,10-,11+,12+,13-/m0/s1
AuxInfo	1/0/N:1,12,13,3,2,4,6,11,5,7,9,10,8,14,21,22,16,17,19,20,18,15/rA:45cCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;s4;s5s7;s6;s9;s10;s2;s11;s4s6;s3s11;s5;s7;s8;s9;s10;s12;s13;s1;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s16;s17;s18;s19;s20;s21;s22;/rC:-4.1712,-1.2855,0;-4.8155,-2.0503,0;-.8675,1.5027,0;-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;-6.5387,-1.7456,0;1.4725,3.1448,0;-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;-7.5235,-1.5715,0;1.8182,4.0831,0;-4.3426,-.8158,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-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;-6.4517,-1.2532,0;-6.6258,-2.238,0;1.0033,3.3177,0;1.9417,2.9719,0;-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;-7.6942,-1.1015,0;1.4983,4.4674,0;
Duplicates	ChEBI190246_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190246_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190246_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190246_p0.sdf