CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104906_s0 (5098)

Formula C₁₄H₁₉NO₇

MW 313.31

InChIKey JFBIJRBPQWEESG-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.8

logP -0.8964

PSA 128.48

MR 73.1509

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.85612

PM7_Total_Energy_ev -4229.04548

PM7_Electronic_Energy_ev -29249.73418

PM7_Dipole_Debye 6.34673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.871

PM7_LUMO_Energy_ev -0.303

PM7_COSMO_Area_square_ang 326.48

PM7_COSMO_Volue_cubic_ang 354.87

PM7_Electron_Affinity_ev 0.303

PM7_Ionization_Energy_ev 9.871

PM7_Energy_Gap_ev 9.568

PM7_Global_Hardness_ev 4.784

PM7_Global_Softness_ev 0.20903010033444816

PM7_Chemical_Potential_ev -5.087

PM7_Electronigativity_ev 5.087

PM7_Back_Donation_Energy_ev -1.196

PM7_Electrophilicity_ev 2.7045954222408026

OPENEYE_Name benzyl ~{N}-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]carbamate

SMILES c1ccc(cc1)COC(=O)NC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](NC(=O)OCc2ccccc2)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C14H19NO7/c16-6-9-10(17)11(18)12(19)13(22-9)15-14(20)21-7-8-4-2-1-3-5-8/h1-5,9-13,16-19H,6-7H2,(H,15,20)/f/h15H

InChI_3D 1S/C14H19NO7/c16-6-9-10(17)11(18)12(19)13(22-9)15-14(20)21-7-8-4-2-1-3-5-8/h1-5,9-13,16-19H,6-7H2,(H,15,20)/t9-,10+,11+,12-,13-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,14,13,6,11,9,8,10,12,7,15,21,19,18,20,16,22,17/E:(2,3)(4,5)/F:m/E:m/rA:41cCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s6;s11;s7s12;d7;s11s12;s8;s9;s10;s14;s7s13;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s13;s14;s14;s15;s18;s19;s20;s21;/rC:6.4966,4.23,0;6.1536,3.2906,0;5.859,5.0005,0;5.163,3.12,0;4.8684,4.8298,0;4.5154,3.8887,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5299,3.7189,0;-1.4725,3.1448,0;1.2132,2.441,0;2.8385,1.8422,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.5444,3.5492,0;6.9893,4.3149,0;6.474,2.9068,0;6.0326,5.4694,0;4.9915,2.6503,0;4.5497,5.215,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.6148,3.2262,0;3.445,4.2117,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.8933,2.8253,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates CHEMBL104906_s0;CHEMBL335891;CHEMBL3351137

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104906_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104906_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104906_s0.sdf

Formula	C₁₄H₁₉NO₇
MW	313.31
InChIKey	JFBIJRBPQWEESG-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.8
logP	-0.8964
PSA	128.48
MR	73.1509
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.85612
PM7_Total_Energy_ev	-4229.04548
PM7_Electronic_Energy_ev	-29249.73418
PM7_Dipole_Debye	6.34673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.871
PM7_LUMO_Energy_ev	-0.303
PM7_COSMO_Area_square_ang	326.48
PM7_COSMO_Volue_cubic_ang	354.87
PM7_Electron_Affinity_ev	0.303
PM7_Ionization_Energy_ev	9.871
PM7_Energy_Gap_ev	9.568
PM7_Global_Hardness_ev	4.784
PM7_Global_Softness_ev	0.20903010033444816
PM7_Chemical_Potential_ev	-5.087
PM7_Electronigativity_ev	5.087
PM7_Back_Donation_Energy_ev	-1.196
PM7_Electrophilicity_ev	2.7045954222408026
OPENEYE_Name	benzyl ~{N}-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]carbamate
SMILES	c1ccc(cc1)COC(=O)NC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](NC(=O)OCc2ccccc2)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C14H19NO7/c16-6-9-10(17)11(18)12(19)13(22-9)15-14(20)21-7-8-4-2-1-3-5-8/h1-5,9-13,16-19H,6-7H2,(H,15,20)/f/h15H
InChI_3D	1S/C14H19NO7/c16-6-9-10(17)11(18)12(19)13(22-9)15-14(20)21-7-8-4-2-1-3-5-8/h1-5,9-13,16-19H,6-7H2,(H,15,20)/t9-,10+,11+,12-,13-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,14,13,6,11,9,8,10,12,7,15,21,19,18,20,16,22,17/E:(2,3)(4,5)/F:m/E:m/rA:41cCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s6;s11;s7s12;d7;s11s12;s8;s9;s10;s14;s7s13;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s13;s14;s14;s15;s18;s19;s20;s21;/rC:6.4966,4.23,0;6.1536,3.2906,0;5.859,5.0005,0;5.163,3.12,0;4.8684,4.8298,0;4.5154,3.8887,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5299,3.7189,0;-1.4725,3.1448,0;1.2132,2.441,0;2.8385,1.8422,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.5444,3.5492,0;6.9893,4.3149,0;6.474,2.9068,0;6.0326,5.4694,0;4.9915,2.6503,0;4.5497,5.215,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.6148,3.2262,0;3.445,4.2117,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.8933,2.8253,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	CHEMBL104906_s0;CHEMBL335891;CHEMBL3351137
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104906_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104906_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104906_s0.sdf