CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184067_p7 (98806)

Formula C₁₃H₂₇N₂O₃

MW 259.37

InChIKey AJMOLNFDYWTVQW-DYOZCVDJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 0.7378

PSA 83.04

MR 72.8568

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.17889

PM7_Total_Energy_ev -3214.57886

PM7_Electronic_Energy_ev -23907.33353

PM7_Dipole_Debye 12.11822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.403

PM7_LUMO_Energy_ev -3.867

PM7_COSMO_Area_square_ang 314.17

PM7_COSMO_Volue_cubic_ang 356.92

PM7_Electron_Affinity_ev 3.867

PM7_Ionization_Energy_ev 13.403

PM7_Energy_Gap_ev 9.536

PM7_Global_Hardness_ev 4.768

PM7_Global_Softness_ev 0.20973154362416108

PM7_Chemical_Potential_ev -8.635

PM7_Electronigativity_ev 8.635

PM7_Back_Donation_Energy_ev -1.192

PM7_Electrophilicity_ev 7.8191301384228185

OPENEYE_Name [(1~{S})-1-[[(1~{S})-1-methoxycarbonyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]ammonium

SMILES C(=O)(C(CC(C)C)[NH3+])NC(C(=O)OC)CC(C)C

Canonical_SMILES COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH3+])CC(C)C

InChI 1/C13H26N2O3/c1-8(2)6-10(14)12(16)15-11(7-9(3)4)13(17)18-5/h8-11H,6-7,14H2,1-5H3,(H,15,16)/p+1/fC13H27N2O3/h14-15H/q+1

InChI_3D 1S/C13H26N2O3/c1-8(2)6-10(14)12(16)15-11(7-9(3)4)13(17)18-5/h8-11H,6-7,14H2,1-5H3,(H,15,16)/p+1/t10-,11-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,8,9,12,13,10,11,1,2,14,15,16,17,18/E:(1,2)(3,4)/F:m/E:m/rA:45cCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s9;s3s4s8;s5s6s9;s10;s1s11;d1;d2;s2s7;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s15;s14;/rC:;.5,2.5981,0;.7321,-2.7321,0;2.0981,-2.366,0;2.2321,1.5981,0;2.5981,.232,0;-1,3.4641,0;.366,-1.366,0;.866,1.2321,0;-.5,-.866,0;0,1.7321,0;1.2321,-1.866,0;1.7321,.7321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;1.1651,-2.9821,0;.299,-2.4821,0;.4821,-3.1651,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;1.799,1.8481,0;2.4821,2.0311,0;2.6651,1.3481,0;2.8481,.6651,0;2.3481,-.201,0;3.0311,-.018,0;-1,3.9641,0;-1,2.9641,0;-1.5,3.4641,0;.116,-1.799,0;.616,-.933,0;1.116,1.6651,0;.616,.799,0;-.75,-1.299,0;-.433,1.9821,0;1.4821,-1.433,0;1.4821,.299,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-1.799,-.116,0;

Duplicates ChEBI184067_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184067_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184067_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184067_p7.sdf

Formula	C₁₃H₂₇N₂O₃
MW	259.37
InChIKey	AJMOLNFDYWTVQW-DYOZCVDJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	0.7378
PSA	83.04
MR	72.8568
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.17889
PM7_Total_Energy_ev	-3214.57886
PM7_Electronic_Energy_ev	-23907.33353
PM7_Dipole_Debye	12.11822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.403
PM7_LUMO_Energy_ev	-3.867
PM7_COSMO_Area_square_ang	314.17
PM7_COSMO_Volue_cubic_ang	356.92
PM7_Electron_Affinity_ev	3.867
PM7_Ionization_Energy_ev	13.403
PM7_Energy_Gap_ev	9.536
PM7_Global_Hardness_ev	4.768
PM7_Global_Softness_ev	0.20973154362416108
PM7_Chemical_Potential_ev	-8.635
PM7_Electronigativity_ev	8.635
PM7_Back_Donation_Energy_ev	-1.192
PM7_Electrophilicity_ev	7.8191301384228185
OPENEYE_Name	[(1~{S})-1-[[(1~{S})-1-methoxycarbonyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]ammonium
SMILES	C(=O)(C(CC(C)C)[NH3+])NC(C(=O)OC)CC(C)C
Canonical_SMILES	COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH3+])CC(C)C
InChI	1/C13H26N2O3/c1-8(2)6-10(14)12(16)15-11(7-9(3)4)13(17)18-5/h8-11H,6-7,14H2,1-5H3,(H,15,16)/p+1/fC13H27N2O3/h14-15H/q+1
InChI_3D	1S/C13H26N2O3/c1-8(2)6-10(14)12(16)15-11(7-9(3)4)13(17)18-5/h8-11H,6-7,14H2,1-5H3,(H,15,16)/p+1/t10-,11-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,8,9,12,13,10,11,1,2,14,15,16,17,18/E:(1,2)(3,4)/F:m/E:m/rA:45cCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s9;s3s4s8;s5s6s9;s10;s1s11;d1;d2;s2s7;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s15;s14;/rC:;.5,2.5981,0;.7321,-2.7321,0;2.0981,-2.366,0;2.2321,1.5981,0;2.5981,.232,0;-1,3.4641,0;.366,-1.366,0;.866,1.2321,0;-.5,-.866,0;0,1.7321,0;1.2321,-1.866,0;1.7321,.7321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;1.1651,-2.9821,0;.299,-2.4821,0;.4821,-3.1651,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;1.799,1.8481,0;2.4821,2.0311,0;2.6651,1.3481,0;2.8481,.6651,0;2.3481,-.201,0;3.0311,-.018,0;-1,3.9641,0;-1,2.9641,0;-1.5,3.4641,0;.116,-1.799,0;.616,-.933,0;1.116,1.6651,0;.616,.799,0;-.75,-1.299,0;-.433,1.9821,0;1.4821,-1.433,0;1.4821,.299,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-1.799,-.116,0;
Duplicates	ChEBI184067_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184067_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184067_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184067_p7.sdf