CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112241_s0 (13404)

Formula C₁₈H₂₁NO₆

MW 347.37

InChIKey QKMSGRRTZKSWCS-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 0.5532

PSA 108.25

MR 89.5471

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.07607

PM7_Total_Energy_ev -4451.96394

PM7_Electronic_Energy_ev -34577.96175

PM7_Dipole_Debye 4.84681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.475

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 352.24

PM7_COSMO_Volue_cubic_ang 407.47

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 8.475

PM7_Energy_Gap_ev 7.817

PM7_Global_Hardness_ev 3.9085

PM7_Global_Softness_ev 0.2558526288857618

PM7_Chemical_Potential_ev -4.5665

PM7_Electronigativity_ev 4.5665

PM7_Back_Donation_Energy_ev -0.977125

PM7_Electrophilicity_ev 2.6676374888064474

OPENEYE_Name ~{N}-[(2~{R},3~{S},4~{S},5~{S},6~{S})-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-naphthyloxy)tetrahydropyran-3-yl]acetamide

SMILES c1ccc2cc(ccc2c1)OC3C(C(C(C(O3)CO)O)O)NC(=O)C

Canonical_SMILES OC[C@@H]1O[C@H](Oc2ccc3c(c2)cccc3)[C@H]([C@@H]([C@@H]1O)O)NC(=O)C

InChI 1/C18H21NO6/c1-10(21)19-15-17(23)16(22)14(9-20)25-18(15)24-13-7-6-11-4-2-3-5-12(11)8-13/h2-8,14-18,20,22-23H,9H2,1H3,(H,19,21)/f/h19H

InChI_3D 1S/C18H21NO6/c1-10(21)19-15-17(23)16(22)14(9-20)25-18(15)24-13-7-6-11-4-2-3-5-12(11)8-13/h2-8,14-18,20,22-23H,9H2,1H3,(H,19,21)/t14-,15-,16+,17-,18-/m0/s1

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,18,11,8,9,10,15,12,14,13,16,19,24,20,23,22,25,21/F:m/rA:46cCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;s12;s13;s14;s12;s11;s15;s11s12;d11;s15s16;s13;s14;s18;s10s16;s1;s2;s3;s4;s5;s6;s7;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s22;s23;s24;/rC:-4.8359,5.2032,0;-3.8457,5.3795,0;-5.1738,4.2615,0;-3.1937,4.6141,0;-4.8705,2.5523,0;-4.2245,1.7826,0;-2.8909,2.9074,0;-4.5313,3.493,0;-3.5414,3.6706,0;-3.2346,1.9602,0;-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-2.5903,1.1954,0;-5.1585,5.5852,0;-3.6769,5.8501,0;-5.6661,4.174,0;-2.7014,4.7017,0;-5.3628,2.4647,0;-4.3948,1.3125,0;-2.3988,2.9964,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates CHEMBL112241_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112241_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112241_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112241_s0.sdf

Formula	C₁₈H₂₁NO₆
MW	347.37
InChIKey	QKMSGRRTZKSWCS-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	0.5532
PSA	108.25
MR	89.5471
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.07607
PM7_Total_Energy_ev	-4451.96394
PM7_Electronic_Energy_ev	-34577.96175
PM7_Dipole_Debye	4.84681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.475
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	352.24
PM7_COSMO_Volue_cubic_ang	407.47
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	8.475
PM7_Energy_Gap_ev	7.817
PM7_Global_Hardness_ev	3.9085
PM7_Global_Softness_ev	0.2558526288857618
PM7_Chemical_Potential_ev	-4.5665
PM7_Electronigativity_ev	4.5665
PM7_Back_Donation_Energy_ev	-0.977125
PM7_Electrophilicity_ev	2.6676374888064474
OPENEYE_Name	~{N}-[(2~{R},3~{S},4~{S},5~{S},6~{S})-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-naphthyloxy)tetrahydropyran-3-yl]acetamide
SMILES	c1ccc2cc(ccc2c1)OC3C(C(C(C(O3)CO)O)O)NC(=O)C
Canonical_SMILES	OC[C@@H]1O[C@H](Oc2ccc3c(c2)cccc3)[C@H]([C@@H]([C@@H]1O)O)NC(=O)C
InChI	1/C18H21NO6/c1-10(21)19-15-17(23)16(22)14(9-20)25-18(15)24-13-7-6-11-4-2-3-5-12(11)8-13/h2-8,14-18,20,22-23H,9H2,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C18H21NO6/c1-10(21)19-15-17(23)16(22)14(9-20)25-18(15)24-13-7-6-11-4-2-3-5-12(11)8-13/h2-8,14-18,20,22-23H,9H2,1H3,(H,19,21)/t14-,15-,16+,17-,18-/m0/s1
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,18,11,8,9,10,15,12,14,13,16,19,24,20,23,22,25,21/F:m/rA:46cCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;s12;s13;s14;s12;s11;s15;s11s12;d11;s15s16;s13;s14;s18;s10s16;s1;s2;s3;s4;s5;s6;s7;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s22;s23;s24;/rC:-4.8359,5.2032,0;-3.8457,5.3795,0;-5.1738,4.2615,0;-3.1937,4.6141,0;-4.8705,2.5523,0;-4.2245,1.7826,0;-2.8909,2.9074,0;-4.5313,3.493,0;-3.5414,3.6706,0;-3.2346,1.9602,0;-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-2.5903,1.1954,0;-5.1585,5.5852,0;-3.6769,5.8501,0;-5.6661,4.174,0;-2.7014,4.7017,0;-5.3628,2.4647,0;-4.3948,1.3125,0;-2.3988,2.9964,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	CHEMBL112241_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112241_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112241_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112241_s0.sdf