CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189291 (103539)

Formula C₁₈H₃₄N₂O₄

MW 342.48

InChIKey XXVNMZAXMRIAPY-NPVYFSBINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.1932

PSA 84.5

MR 95.9284

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.66125

PM7_Total_Energy_ev -4226.15376

PM7_Electronic_Energy_ev -35408.78019

PM7_Dipole_Debye 2.93924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.568

PM7_LUMO_Energy_ev 0.839

PM7_COSMO_Area_square_ang 403.64

PM7_COSMO_Volue_cubic_ang 470.17

PM7_Electron_Affinity_ev -0.839

PM7_Ionization_Energy_ev 9.568

PM7_Energy_Gap_ev 10.407

PM7_Global_Hardness_ev 5.2035

PM7_Global_Softness_ev 0.19217834150091284

PM7_Chemical_Potential_ev -4.3645

PM7_Electronigativity_ev 4.3645

PM7_Back_Donation_Energy_ev -1.300875

PM7_Electrophilicity_ev 1.830389185163832

OPENEYE_Name butyl (2~{S})-2-[[(2~{S})-2-acetamido-4-methyl-pentanoyl]amino]-4-methyl-pentanoate

SMILES C(=O)(C)NC(C(=O)NC(C(=O)OCCCC)CC(C)C)CC(C)C

Canonical_SMILES CCCCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(C)C

InChI 1/C18H34N2O4/c1-7-8-9-24-18(23)16(11-13(4)5)20-17(22)15(10-12(2)3)19-14(6)21/h12-13,15-16H,7-11H2,1-6H3,(H,19,21)(H,20,22)/f/h19-20H

InChI_3D 1S/C18H34N2O4/c1-7-8-9-24-18(23)16(11-13(4)5)20-17(22)15(10-12(2)3)19-14(6)21/h12-13,15-16H,7-11H2,1-6H3,(H,19,21)(H,20,22)/t15-,16-/m0/s1

AuxInfo 1/1/N:5,6,7,8,9,4,10,11,14,12,13,17,18,1,15,16,2,3,19,20,21,22,23,24/E:(2,3)(4,5)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;;;;s5;s10;;;s11;s2s12;s3s13;s6s7s12;s8s9s13;s1s15;s2s16;d1;d2;d3;s3s14;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;-2.5,.866,0;-5,0,0;-.5,-.866,0;-9.5,-.866,0;-.5,2.866,0;-1.5,3.866,0;-3,-2,0;-4,-3,0;-8.5,-.866,0;-7.5,-.866,0;-1.5,1.866,0;-4,-1,0;-6.5,-.866,0;-1.5,.866,0;-4,0,0;-1.5,2.866,0;-4,-2,0;-.5,.866,0;-3,0,0;1,0,0;-3,1.7321,0;-5.5,.866,0;-5.5,-.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-9.5,-.366,0;-9.5,-1.366,0;-10,-.866,0;-.5,2.366,0;-.5,3.366,0;0,2.866,0;-1,3.866,0;-2,3.866,0;-1.5,4.366,0;-3,-1.5,0;-3,-2.5,0;-2.5,-2,0;-3.5,-3,0;-4.5,-3,0;-4,-3.5,0;-8.5,-.366,0;-8.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-2,1.866,0;-1,1.866,0;-4.5,-1,0;-3.5,-1,0;-6.5,-.366,0;-6.5,-1.366,0;-1.5,.366,0;-4,.5,0;-2,2.866,0;-4.5,-2,0;-.25,1.299,0;-2.75,-.433,0;

Duplicates ChEBI189291

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189291.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189291.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189291.sdf

Formula	C₁₈H₃₄N₂O₄
MW	342.48
InChIKey	XXVNMZAXMRIAPY-NPVYFSBINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.1932
PSA	84.5
MR	95.9284
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.66125
PM7_Total_Energy_ev	-4226.15376
PM7_Electronic_Energy_ev	-35408.78019
PM7_Dipole_Debye	2.93924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.568
PM7_LUMO_Energy_ev	0.839
PM7_COSMO_Area_square_ang	403.64
PM7_COSMO_Volue_cubic_ang	470.17
PM7_Electron_Affinity_ev	-0.839
PM7_Ionization_Energy_ev	9.568
PM7_Energy_Gap_ev	10.407
PM7_Global_Hardness_ev	5.2035
PM7_Global_Softness_ev	0.19217834150091284
PM7_Chemical_Potential_ev	-4.3645
PM7_Electronigativity_ev	4.3645
PM7_Back_Donation_Energy_ev	-1.300875
PM7_Electrophilicity_ev	1.830389185163832
OPENEYE_Name	butyl (2~{S})-2-[[(2~{S})-2-acetamido-4-methyl-pentanoyl]amino]-4-methyl-pentanoate
SMILES	C(=O)(C)NC(C(=O)NC(C(=O)OCCCC)CC(C)C)CC(C)C
Canonical_SMILES	CCCCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(C)C
InChI	1/C18H34N2O4/c1-7-8-9-24-18(23)16(11-13(4)5)20-17(22)15(10-12(2)3)19-14(6)21/h12-13,15-16H,7-11H2,1-6H3,(H,19,21)(H,20,22)/f/h19-20H
InChI_3D	1S/C18H34N2O4/c1-7-8-9-24-18(23)16(11-13(4)5)20-17(22)15(10-12(2)3)19-14(6)21/h12-13,15-16H,7-11H2,1-6H3,(H,19,21)(H,20,22)/t15-,16-/m0/s1
AuxInfo	1/1/N:5,6,7,8,9,4,10,11,14,12,13,17,18,1,15,16,2,3,19,20,21,22,23,24/E:(2,3)(4,5)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;;;;s5;s10;;;s11;s2s12;s3s13;s6s7s12;s8s9s13;s1s15;s2s16;d1;d2;d3;s3s14;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;-2.5,.866,0;-5,0,0;-.5,-.866,0;-9.5,-.866,0;-.5,2.866,0;-1.5,3.866,0;-3,-2,0;-4,-3,0;-8.5,-.866,0;-7.5,-.866,0;-1.5,1.866,0;-4,-1,0;-6.5,-.866,0;-1.5,.866,0;-4,0,0;-1.5,2.866,0;-4,-2,0;-.5,.866,0;-3,0,0;1,0,0;-3,1.7321,0;-5.5,.866,0;-5.5,-.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-9.5,-.366,0;-9.5,-1.366,0;-10,-.866,0;-.5,2.366,0;-.5,3.366,0;0,2.866,0;-1,3.866,0;-2,3.866,0;-1.5,4.366,0;-3,-1.5,0;-3,-2.5,0;-2.5,-2,0;-3.5,-3,0;-4.5,-3,0;-4,-3.5,0;-8.5,-.366,0;-8.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-2,1.866,0;-1,1.866,0;-4.5,-1,0;-3.5,-1,0;-6.5,-.366,0;-6.5,-1.366,0;-1.5,.366,0;-4,.5,0;-2,2.866,0;-4.5,-2,0;-.25,1.299,0;-2.75,-.433,0;
Duplicates	ChEBI189291
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189291.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189291.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189291.sdf