CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100933_s0 (982)

Formula C₁₈H₂₃NO₆

MW 349.38

InChIKey XRRXSTWFJPJINX-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 2.169

PSA 101.93

MR 89.2935

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.7413

PM7_Total_Energy_ev -4480.05951

PM7_Electronic_Energy_ev -33348.73634

PM7_Dipole_Debye 3.25331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.928

PM7_LUMO_Energy_ev -0.272

PM7_COSMO_Area_square_ang 375.34

PM7_COSMO_Volue_cubic_ang 423.17

PM7_Electron_Affinity_ev 0.272

PM7_Ionization_Energy_ev 9.928

PM7_Energy_Gap_ev 9.656

PM7_Global_Hardness_ev 4.828

PM7_Global_Softness_ev 0.2071251035625518

PM7_Chemical_Potential_ev -5.1

PM7_Electronigativity_ev 5.1

PM7_Back_Donation_Energy_ev -1.207

PM7_Electrophilicity_ev 2.693661971830986

OPENEYE_Name benzyl ~{N}-[(1~{R})-3-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-1-isopropyl-2-oxo-propyl]carbamate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)CC2CC(=O)OC2O)C(C)C

Canonical_SMILES O=C(N[C@@H](C(=O)C[C@H]1CC(=O)O[C@@H]1O)C(C)C)OCc1ccccc1

InChI 1/C18H23NO6/c1-11(2)16(14(20)8-13-9-15(21)25-17(13)22)19-18(23)24-10-12-6-4-3-5-7-12/h3-7,11,13,16-17,22H,8-10H2,1-2H3,(H,19,23)/f/h19H

InChI_3D 1S/C18H23NO6/c1-11(2)16(14(20)8-13-9-15(21)25-17(13)22)19-18(23)24-10-12-6-4-3-5-7-12/h3-7,11,13,16-17,22H,8-10H2,1-2H3,(H,19,23)/t13-,16+,17-/m0/s1

AuxInfo 1/1/N:13,14,1,2,3,4,5,16,10,15,18,6,11,8,7,17,12,9,19,21,20,24,22,25,23/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s10;s11;;;s6;s8s11;s8;s13s14s17;s9s17;d7;d8;d9;s7s12;s12;s9s15;s1;s2;s3;s4;s5;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s24;/rC:9.8792,.5231,0;9.1391,1.1956,0;9.6726,-.4554,0;8.1826,.8865,0;8.7161,-.7645,0;7.9662,-.0951,0;-.3065,.9518,0;2.9571,-.419,0;5.3211,-.0397,0;;1.0015,0,0;1.3133,.9518,0;3.5557,1.7355,0;4.9681,1.8072,0;7.0147,-.4026,0;1.9793,-.2095,0;3.6274,.3231,0;4.2978,1.0652,0;4.3695,-.3472,0;-1.2577,1.2604,0;3.2646,-1.3705,0;5.5306,.9381,0;.5008,1.5426,0;1.8142,1.8173,0;6.0631,-.7101,0;10.355,.6768,0;9.2446,1.6843,0;10.0441,-.79,0;7.8126,1.2227,0;8.6128,-1.2537,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;3.2205,1.3645,0;3.8909,2.1065,0;3.1847,2.0707,0;4.5971,2.1424,0;5.3391,1.4721,0;5.3033,2.1783,0;6.8609,.0732,0;7.1684,-.8784,0;2.0841,.2794,0;1.8746,-.6984,0;3.2564,.6583,0;4.6688,.73,0;4.2648,-.8361,0;1.5647,2.2506,0;

Duplicates CHEMBL100933_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100933_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100933_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100933_s0.sdf

Formula	C₁₈H₂₃NO₆
MW	349.38
InChIKey	XRRXSTWFJPJINX-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	2.169
PSA	101.93
MR	89.2935
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.7413
PM7_Total_Energy_ev	-4480.05951
PM7_Electronic_Energy_ev	-33348.73634
PM7_Dipole_Debye	3.25331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.928
PM7_LUMO_Energy_ev	-0.272
PM7_COSMO_Area_square_ang	375.34
PM7_COSMO_Volue_cubic_ang	423.17
PM7_Electron_Affinity_ev	0.272
PM7_Ionization_Energy_ev	9.928
PM7_Energy_Gap_ev	9.656
PM7_Global_Hardness_ev	4.828
PM7_Global_Softness_ev	0.2071251035625518
PM7_Chemical_Potential_ev	-5.1
PM7_Electronigativity_ev	5.1
PM7_Back_Donation_Energy_ev	-1.207
PM7_Electrophilicity_ev	2.693661971830986
OPENEYE_Name	benzyl ~{N}-[(1~{R})-3-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-1-isopropyl-2-oxo-propyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)CC2CC(=O)OC2O)C(C)C
Canonical_SMILES	O=C(N[C@@H](C(=O)C[C@H]1CC(=O)O[C@@H]1O)C(C)C)OCc1ccccc1
InChI	1/C18H23NO6/c1-11(2)16(14(20)8-13-9-15(21)25-17(13)22)19-18(23)24-10-12-6-4-3-5-7-12/h3-7,11,13,16-17,22H,8-10H2,1-2H3,(H,19,23)/f/h19H
InChI_3D	1S/C18H23NO6/c1-11(2)16(14(20)8-13-9-15(21)25-17(13)22)19-18(23)24-10-12-6-4-3-5-7-12/h3-7,11,13,16-17,22H,8-10H2,1-2H3,(H,19,23)/t13-,16+,17-/m0/s1
AuxInfo	1/1/N:13,14,1,2,3,4,5,16,10,15,18,6,11,8,7,17,12,9,19,21,20,24,22,25,23/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s10;s11;;;s6;s8s11;s8;s13s14s17;s9s17;d7;d8;d9;s7s12;s12;s9s15;s1;s2;s3;s4;s5;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s24;/rC:9.8792,.5231,0;9.1391,1.1956,0;9.6726,-.4554,0;8.1826,.8865,0;8.7161,-.7645,0;7.9662,-.0951,0;-.3065,.9518,0;2.9571,-.419,0;5.3211,-.0397,0;;1.0015,0,0;1.3133,.9518,0;3.5557,1.7355,0;4.9681,1.8072,0;7.0147,-.4026,0;1.9793,-.2095,0;3.6274,.3231,0;4.2978,1.0652,0;4.3695,-.3472,0;-1.2577,1.2604,0;3.2646,-1.3705,0;5.5306,.9381,0;.5008,1.5426,0;1.8142,1.8173,0;6.0631,-.7101,0;10.355,.6768,0;9.2446,1.6843,0;10.0441,-.79,0;7.8126,1.2227,0;8.6128,-1.2537,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;3.2205,1.3645,0;3.8909,2.1065,0;3.1847,2.0707,0;4.5971,2.1424,0;5.3391,1.4721,0;5.3033,2.1783,0;6.8609,.0732,0;7.1684,-.8784,0;2.0841,.2794,0;1.8746,-.6984,0;3.2564,.6583,0;4.6688,.73,0;4.2648,-.8361,0;1.5647,2.2506,0;
Duplicates	CHEMBL100933_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100933_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100933_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100933_s0.sdf