CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17382 (6344)

Formula C₁₄H₂₁NO₈

MW 331.32

InChIKey MDLTWTOQCHCLSZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -2.59

logP -2.0956

PSA 152.73

MR 75.865

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.31723

PM7_Total_Energy_ev -4551.05456

PM7_Electronic_Energy_ev -33713.02163

PM7_Dipole_Debye 5.24291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev -0.21

PM7_COSMO_Area_square_ang 319.08

PM7_COSMO_Volue_cubic_ang 369.1

PM7_Electron_Affinity_ev 0.21

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 9.014

PM7_Global_Hardness_ev 4.507

PM7_Global_Softness_ev 0.2218770800976259

PM7_Chemical_Potential_ev -4.717

PM7_Electronigativity_ev 4.717

PM7_Back_Donation_Energy_ev -1.12675

PM7_Electrophilicity_ev 2.468392389616153

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1c(c(c(c(n1)C)O)CO)COC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OCc2cnc(c(c2CO)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C14H21NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2,9,11-14,16-21H,3-5H2,1H3

InChI_3D 1S/C14H21NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2,9,11-14,16-21H,3-5H2,1H3/t9-,11-,12+,13-,14-/m1/s1

AuxInfo 1/0/N:11,1,13,14,12,5,2,3,9,4,7,6,8,10,15,21,22,17,19,18,20,23,16/rA:44cCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s6;s6;s7;s8;s5;s2;s3;s9;s1d5;s9s10;s4;s6;s7;s8;s13;s14;s10s12;s1;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-5.0906,-1.6086,0;-5.4404,-.6717,0;-4.1054,-1.7798,0;-4.7985,.1018,0;-3.4634,-1.0063,0;1.735,2.0001,0;-1.7328,-.0038,0;0,-1,0;-4.2153,1.7518,0;0,2.0104,0;-3.8067,-.0616,0;1.7328,-.0038,0;-5.0829,-3.3585,0;-6.9495,-1.5578,0;-2.586,-2.6481,0;0,-2,0;-3.882,2.6946,0;-2.5981,-.505,0;-1.3012,1.7514,0;-5.5825,-1.6985,0;-5.7643,-.2907,0;-4.2748,-2.2502,0;-5.2333,.3486,0;-3.1407,-1.3882,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.4822,-.4364,0;-1.9834,.4289,0;.5,-1,0;-.5,-1,0;-4.6867,1.9184,0;-3.7439,1.5851,0;2.1662,.2456,0;-5.5148,-3.6105,0;-7.3844,-1.311,0;-2.5838,-3.1481,0;.433,-2.25,0;-4.207,3.0746,0;

Duplicates ChEBI17382

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17382.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17382.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17382.sdf

Formula	C₁₄H₂₁NO₈
MW	331.32
InChIKey	MDLTWTOQCHCLSZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-2.59
logP	-2.0956
PSA	152.73
MR	75.865
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.31723
PM7_Total_Energy_ev	-4551.05456
PM7_Electronic_Energy_ev	-33713.02163
PM7_Dipole_Debye	5.24291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	-0.21
PM7_COSMO_Area_square_ang	319.08
PM7_COSMO_Volue_cubic_ang	369.1
PM7_Electron_Affinity_ev	0.21
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	9.014
PM7_Global_Hardness_ev	4.507
PM7_Global_Softness_ev	0.2218770800976259
PM7_Chemical_Potential_ev	-4.717
PM7_Electronigativity_ev	4.717
PM7_Back_Donation_Energy_ev	-1.12675
PM7_Electrophilicity_ev	2.468392389616153
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1c(c(c(c(n1)C)O)CO)COC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OCc2cnc(c(c2CO)O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C14H21NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2,9,11-14,16-21H,3-5H2,1H3
InChI_3D	1S/C14H21NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2,9,11-14,16-21H,3-5H2,1H3/t9-,11-,12+,13-,14-/m1/s1
AuxInfo	1/0/N:11,1,13,14,12,5,2,3,9,4,7,6,8,10,15,21,22,17,19,18,20,23,16/rA:44cCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s6;s6;s7;s8;s5;s2;s3;s9;s1d5;s9s10;s4;s6;s7;s8;s13;s14;s10s12;s1;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-5.0906,-1.6086,0;-5.4404,-.6717,0;-4.1054,-1.7798,0;-4.7985,.1018,0;-3.4634,-1.0063,0;1.735,2.0001,0;-1.7328,-.0038,0;0,-1,0;-4.2153,1.7518,0;0,2.0104,0;-3.8067,-.0616,0;1.7328,-.0038,0;-5.0829,-3.3585,0;-6.9495,-1.5578,0;-2.586,-2.6481,0;0,-2,0;-3.882,2.6946,0;-2.5981,-.505,0;-1.3012,1.7514,0;-5.5825,-1.6985,0;-5.7643,-.2907,0;-4.2748,-2.2502,0;-5.2333,.3486,0;-3.1407,-1.3882,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.4822,-.4364,0;-1.9834,.4289,0;.5,-1,0;-.5,-1,0;-4.6867,1.9184,0;-3.7439,1.5851,0;2.1662,.2456,0;-5.5148,-3.6105,0;-7.3844,-1.311,0;-2.5838,-3.1481,0;.433,-2.25,0;-4.207,3.0746,0;
Duplicates	ChEBI17382
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17382.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17382.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17382.sdf