CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199246_s0 (2542204)

Formula C₁₆H₂₆N₃O₇

MW 372.4

InChIKey RWFVUTWSZHEQJE-IHYZPVKJNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 1.5885

PSA 131.85

MR 91.7364

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.32645

PM7_Total_Energy_ev -4932.51523

PM7_Electronic_Energy_ev -39894.49543

PM7_Dipole_Debye 9.33761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.233

PM7_LUMO_Energy_ev -7.579

PM7_COSMO_Area_square_ang 377.2

PM7_COSMO_Volue_cubic_ang 455.7

PM7_Electron_Affinity_ev 7.579

PM7_Ionization_Energy_ev 13.233

PM7_Energy_Gap_ev 5.654

PM7_Global_Hardness_ev 2.827

PM7_Global_Softness_ev 0.3537318712415989

PM7_Chemical_Potential_ev -10.406

PM7_Electronigativity_ev 10.406

PM7_Back_Donation_Energy_ev -0.70675

PM7_Electrophilicity_ev 19.151898832684825

OPENEYE_Name [(5~{S})-5-[[(1~{S})-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-6-ethoxy-2,6-dioxo-hexylidene]-imino-ammonium

SMILES C(=[N+]=N)C(=O)CCC(C(=O)OCC)NC(=O)OC(C)OC(=O)C(C)(C)C

Canonical_SMILES CCOC(=O)[C@@H](NC(=O)O[C@H](OC(=O)C(C)(C)C)C)CCC(=O)C=[N]=N

InChI 1/C16H25N3O7/c1-6-24-13(21)12(8-7-11(20)9-18-17)19-15(23)26-10(2)25-14(22)16(3,4)5/h9-10,12,17H,6-8H2,1-5H3/p+1/fC16H26N3O7/h19H/q+1

InChI_3D 1S/C16H26N3O7/c1-6-24-13(21)12(8-7-11(20)9-18-17)19-15(23)26-10(2)25-14(22)16(3,4)5/h9-10,12,17H,6-8H2,1-5H3,(H,19,23)/t10-,12-/m0/s1

AuxInfo 1/5/N:6,7,8,9,10,13,11,12,1,15,2,14,3,4,5,16,17,18,19,20,21,22,23,24,25,26/E:(3,4,5)/F:m/E:m/CRV:18+1,23-1/rA:52cCCCCCCCCCCCCCCCCNN+NOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s2;s11;s6;s3s12;s7;s4s8s9s10;;d1d17;s5s14;d2;d3;d4;d5;s3s13;s4s15;s5s15;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s19;/rC:;-.5,-.866,0;-4.5,-.866,0;-.9019,-5.366,0;-2.634,-2.366,0;-4,1.7321,0;-2.2679,-4.7321,0;-.5359,-6.7321,0;.4641,-5,0;.8301,-6.366,0;-1.5,-.866,0;-2.5,-.866,0;-4.5,.866,0;-3.5,-.866,0;-1.7679,-3.866,0;-.0359,-5.866,0;-1,1.7321,0;-.5,.866,0;-3.5,-1.866,0;0,-1.7321,0;-5,-1.7321,0;-1.7679,-5.866,0;-1.7679,-1.866,0;-5,0,0;-.9019,-4.366,0;-2.634,-3.366,0;.5,0,0;-4.433,1.9821,0;-3.567,1.4821,0;-3.75,2.1651,0;-1.8349,-4.9821,0;-2.701,-4.4821,0;-2.5179,-5.1651,0;-.9689,-6.4821,0;-.1029,-6.9821,0;-.7859,-7.1651,0;.8971,-5.25,0;.0311,-4.75,0;.7141,-4.567,0;1.0801,-5.933,0;.5801,-6.799,0;1.2631,-6.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.5,-.366,0;-2.5,-1.366,0;-4.067,.616,0;-4.933,1.116,0;-3.5,-.366,0;-1.5179,-3.433,0;-1.5,1.7321,0;-3.933,-2.116,0;

Duplicates CHEMBL5199246_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199246_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199246_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199246_s0.sdf

Formula	C₁₆H₂₆N₃O₇
MW	372.4
InChIKey	RWFVUTWSZHEQJE-IHYZPVKJNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	1.5885
PSA	131.85
MR	91.7364
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.32645
PM7_Total_Energy_ev	-4932.51523
PM7_Electronic_Energy_ev	-39894.49543
PM7_Dipole_Debye	9.33761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.233
PM7_LUMO_Energy_ev	-7.579
PM7_COSMO_Area_square_ang	377.2
PM7_COSMO_Volue_cubic_ang	455.7
PM7_Electron_Affinity_ev	7.579
PM7_Ionization_Energy_ev	13.233
PM7_Energy_Gap_ev	5.654
PM7_Global_Hardness_ev	2.827
PM7_Global_Softness_ev	0.3537318712415989
PM7_Chemical_Potential_ev	-10.406
PM7_Electronigativity_ev	10.406
PM7_Back_Donation_Energy_ev	-0.70675
PM7_Electrophilicity_ev	19.151898832684825
OPENEYE_Name	[(5~{S})-5-[[(1~{S})-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-6-ethoxy-2,6-dioxo-hexylidene]-imino-ammonium
SMILES	C(=[N+]=N)C(=O)CCC(C(=O)OCC)NC(=O)OC(C)OC(=O)C(C)(C)C
Canonical_SMILES	CCOC(=O)[C@@H](NC(=O)O[C@H](OC(=O)C(C)(C)C)C)CCC(=O)C=[N]=N
InChI	1/C16H25N3O7/c1-6-24-13(21)12(8-7-11(20)9-18-17)19-15(23)26-10(2)25-14(22)16(3,4)5/h9-10,12,17H,6-8H2,1-5H3/p+1/fC16H26N3O7/h19H/q+1
InChI_3D	1S/C16H26N3O7/c1-6-24-13(21)12(8-7-11(20)9-18-17)19-15(23)26-10(2)25-14(22)16(3,4)5/h9-10,12,17H,6-8H2,1-5H3,(H,19,23)/t10-,12-/m0/s1
AuxInfo	1/5/N:6,7,8,9,10,13,11,12,1,15,2,14,3,4,5,16,17,18,19,20,21,22,23,24,25,26/E:(3,4,5)/F:m/E:m/CRV:18+1,23-1/rA:52cCCCCCCCCCCCCCCCCNN+NOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s2;s11;s6;s3s12;s7;s4s8s9s10;;d1d17;s5s14;d2;d3;d4;d5;s3s13;s4s15;s5s15;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s19;/rC:;-.5,-.866,0;-4.5,-.866,0;-.9019,-5.366,0;-2.634,-2.366,0;-4,1.7321,0;-2.2679,-4.7321,0;-.5359,-6.7321,0;.4641,-5,0;.8301,-6.366,0;-1.5,-.866,0;-2.5,-.866,0;-4.5,.866,0;-3.5,-.866,0;-1.7679,-3.866,0;-.0359,-5.866,0;-1,1.7321,0;-.5,.866,0;-3.5,-1.866,0;0,-1.7321,0;-5,-1.7321,0;-1.7679,-5.866,0;-1.7679,-1.866,0;-5,0,0;-.9019,-4.366,0;-2.634,-3.366,0;.5,0,0;-4.433,1.9821,0;-3.567,1.4821,0;-3.75,2.1651,0;-1.8349,-4.9821,0;-2.701,-4.4821,0;-2.5179,-5.1651,0;-.9689,-6.4821,0;-.1029,-6.9821,0;-.7859,-7.1651,0;.8971,-5.25,0;.0311,-4.75,0;.7141,-4.567,0;1.0801,-5.933,0;.5801,-6.799,0;1.2631,-6.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.5,-.366,0;-2.5,-1.366,0;-4.067,.616,0;-4.933,1.116,0;-3.5,-.366,0;-1.5179,-3.433,0;-1.5,1.7321,0;-3.933,-2.116,0;
Duplicates	CHEMBL5199246_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199246_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199246_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199246_s0.sdf