CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108915_s0 (9543)

Formula C₁₉H₂₈N₂O₇

MW 396.44

InChIKey QOKLOQJODPKFJR-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 1.9105

PSA 128.39

MR 100.701

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.141

PM7_Total_Energy_ev -5152.60167

PM7_Electronic_Energy_ev -41819.11369

PM7_Dipole_Debye 3.53034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.065

PM7_LUMO_Energy_ev -0.091

PM7_COSMO_Area_square_ang 422.09

PM7_COSMO_Volue_cubic_ang 484.07

PM7_Electron_Affinity_ev 0.091

PM7_Ionization_Energy_ev 9.065

PM7_Energy_Gap_ev 8.974

PM7_Global_Hardness_ev 4.487

PM7_Global_Softness_ev 0.22286605749944283

PM7_Chemical_Potential_ev -4.578

PM7_Electronigativity_ev 4.578

PM7_Back_Donation_Energy_ev -1.12175

PM7_Electrophilicity_ev 2.3354227769110762

OPENEYE_Name [(1~{R})-1-[[(2~{S})-3-[4-(2-amino-2-oxo-ethyl)phenoxy]-2-hydroxy-propyl]-isopropyl-carbamoyl]oxyethyl] acetate

SMILES c1cc(ccc1CC(=O)N)OCC(CN(C(=O)OC(C)OC(=O)C)C(C)C)O

Canonical_SMILES O[C@@H](CN(C(=O)O[C@@H](OC(=O)C)C)C(C)C)COc1ccc(cc1)CC(=O)N

InChI 1/C19H28N2O7/c1-12(2)21(19(25)28-14(4)27-13(3)22)10-16(23)11-26-17-7-5-15(6-8-17)9-18(20)24/h5-8,12,14,16,23H,9-11H2,1-4H3,(H2,20,24)/f/h20H2

InChI_3D 1S/C19H28N2O7/c1-12(2)21(19(25)28-14(4)27-13(3)22)10-16(23)11-26-17-7-5-15(6-8-17)9-18(20)24/h5-8,12,14,16,23H,9-11H2,1-4H3,(H2,20,24)/t14-,16+/m1/s1

AuxInfo 1/1/N:11,12,10,13,1,2,3,4,14,15,16,17,8,19,5,18,6,7,9,20,21,23,25,22,24,26,27,28/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;;;;s5s7;;;s11s12;s15s16;s13;s7;s9s15s17;d7;d8;d9;s18;s6s16;s8s19;s9s19;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;2.8301,8.3764,0;3.4641,6.0104,0;1.8301,8.3764,0;4.8301,5.3764,0;3.8301,3.6444,0;5.3301,7.5104,0;0,-1,0;2.5981,4.5104,0;.866,3.5104,0;4.3301,4.5104,0;1.7321,4.0104,0;4.3301,7.5104,0;.866,-2.5,0;3.4641,5.0104,0;-.866,-2.5,0;3.3301,9.2425,0;2.5981,6.5104,0;1.2321,4.8764,0;0,3.0104,0;3.3301,7.5104,0;4.3301,6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.8301,8.8764,0;1.8301,7.8764,0;1.3301,8.3764,0;5.2631,5.1264,0;4.3971,5.6264,0;5.0801,5.8094,0;4.2631,3.3944,0;3.3971,3.8944,0;3.5801,3.2114,0;5.3301,7.0104,0;5.3301,8.0104,0;5.8301,7.5104,0;.5,-1,0;-.5,-1,0;2.3481,4.9434,0;2.8481,4.0774,0;.616,3.9434,0;1.116,3.0774,0;4.7631,4.2604,0;1.9821,3.5774,0;4.3301,8.0104,0;1.299,-2.25,0;.866,-3,0;1.4821,5.3094,0;

Duplicates CHEMBL108915_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108915_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108915_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108915_s0.sdf

Formula	C₁₉H₂₈N₂O₇
MW	396.44
InChIKey	QOKLOQJODPKFJR-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	1.9105
PSA	128.39
MR	100.701
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.141
PM7_Total_Energy_ev	-5152.60167
PM7_Electronic_Energy_ev	-41819.11369
PM7_Dipole_Debye	3.53034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.065
PM7_LUMO_Energy_ev	-0.091
PM7_COSMO_Area_square_ang	422.09
PM7_COSMO_Volue_cubic_ang	484.07
PM7_Electron_Affinity_ev	0.091
PM7_Ionization_Energy_ev	9.065
PM7_Energy_Gap_ev	8.974
PM7_Global_Hardness_ev	4.487
PM7_Global_Softness_ev	0.22286605749944283
PM7_Chemical_Potential_ev	-4.578
PM7_Electronigativity_ev	4.578
PM7_Back_Donation_Energy_ev	-1.12175
PM7_Electrophilicity_ev	2.3354227769110762
OPENEYE_Name	[(1~{R})-1-[[(2~{S})-3-[4-(2-amino-2-oxo-ethyl)phenoxy]-2-hydroxy-propyl]-isopropyl-carbamoyl]oxyethyl] acetate
SMILES	c1cc(ccc1CC(=O)N)OCC(CN(C(=O)OC(C)OC(=O)C)C(C)C)O
Canonical_SMILES	O[C@@H](CN(C(=O)O[C@@H](OC(=O)C)C)C(C)C)COc1ccc(cc1)CC(=O)N
InChI	1/C19H28N2O7/c1-12(2)21(19(25)28-14(4)27-13(3)22)10-16(23)11-26-17-7-5-15(6-8-17)9-18(20)24/h5-8,12,14,16,23H,9-11H2,1-4H3,(H2,20,24)/f/h20H2
InChI_3D	1S/C19H28N2O7/c1-12(2)21(19(25)28-14(4)27-13(3)22)10-16(23)11-26-17-7-5-15(6-8-17)9-18(20)24/h5-8,12,14,16,23H,9-11H2,1-4H3,(H2,20,24)/t14-,16+/m1/s1
AuxInfo	1/1/N:11,12,10,13,1,2,3,4,14,15,16,17,8,19,5,18,6,7,9,20,21,23,25,22,24,26,27,28/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;;;;s5s7;;;s11s12;s15s16;s13;s7;s9s15s17;d7;d8;d9;s18;s6s16;s8s19;s9s19;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;2.8301,8.3764,0;3.4641,6.0104,0;1.8301,8.3764,0;4.8301,5.3764,0;3.8301,3.6444,0;5.3301,7.5104,0;0,-1,0;2.5981,4.5104,0;.866,3.5104,0;4.3301,4.5104,0;1.7321,4.0104,0;4.3301,7.5104,0;.866,-2.5,0;3.4641,5.0104,0;-.866,-2.5,0;3.3301,9.2425,0;2.5981,6.5104,0;1.2321,4.8764,0;0,3.0104,0;3.3301,7.5104,0;4.3301,6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.8301,8.8764,0;1.8301,7.8764,0;1.3301,8.3764,0;5.2631,5.1264,0;4.3971,5.6264,0;5.0801,5.8094,0;4.2631,3.3944,0;3.3971,3.8944,0;3.5801,3.2114,0;5.3301,7.0104,0;5.3301,8.0104,0;5.8301,7.5104,0;.5,-1,0;-.5,-1,0;2.3481,4.9434,0;2.8481,4.0774,0;.616,3.9434,0;1.116,3.0774,0;4.7631,4.2604,0;1.9821,3.5774,0;4.3301,8.0104,0;1.299,-2.25,0;.866,-3,0;1.4821,5.3094,0;
Duplicates	CHEMBL108915_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108915_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108915_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108915_s0.sdf