CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI388118 (108733)

Formula C₁₅H₁₉N₃O₆

MW 337.33

InChIKey OPSLITXOPCRIRO-JWJFZDTNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.21

logP -0.0709

PSA 144.83

MR 82.6639

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.03566

PM7_Total_Energy_ev -4431.06245

PM7_Electronic_Energy_ev -33166.06974

PM7_Dipole_Debye 4.60466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.154

PM7_LUMO_Energy_ev -0.036

PM7_COSMO_Area_square_ang 326.44

PM7_COSMO_Volue_cubic_ang 395.51

PM7_Electron_Affinity_ev 0.036

PM7_Ionization_Energy_ev 9.154

PM7_Energy_Gap_ev 9.118

PM7_Global_Hardness_ev 4.559

PM7_Global_Softness_ev 0.21934634788330773

PM7_Chemical_Potential_ev -4.595

PM7_Electronigativity_ev 4.595

PM7_Back_Donation_Energy_ev -1.13975

PM7_Electrophilicity_ev 2.3156421364334285

OPENEYE_Name 2-[[2-[[(2~{S})-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetic acid

SMILES c1cc(ccc1CC(C(=O)NCC(=O)NCC(=O)O)NC(=O)C)O

Canonical_SMILES O=C(CNC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C)NCC(=O)O

InChI 1/C15H19N3O6/c1-9(19)18-12(6-10-2-4-11(20)5-3-10)15(24)17-7-13(21)16-8-14(22)23/h2-5,12,20H,6-8H2,1H3,(H,16,21)(H,17,24)(H,18,19)(H,22,23)/f/h16-18,22H

InChI_3D 1S/C15H19N3O6/c1-9(19)18-12(6-10-2-4-11(20)5-3-10)15(24)17-7-13(21)16-8-14(22)23/h2-5,12,20H,6-8H2,1H3,(H,16,21)(H,17,24)(H,18,19)(H,22,23)/t12-/m0/s1

AuxInfo 1/1/N:11,1,2,3,4,12,13,14,7,5,6,15,8,10,9,17,16,18,19,23,20,22,24,21/E:(2,3)(4,5)(22,23)/F:11,1,2,3,4,12,13,14,7,5,6,15,8,10,9,17,16,18,19,23,20,24,22,21/E:(2,3)(4,5)/rA:43cCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7;s5;s8;s10;s9s12;s9s13;s8s14;s7s15;d7;d8;d9;d10;s6;s10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;3.5,-2.866,0;1,-2,0;6,-3.732,0;-2.5,-2.866,0;0,-1,0;2.5,-2.866,0;5,-3.7321,0;0,-2,0;1.5,-2.866,0;4,-3.7321,0;-1,-2,0;-1,-3.7321,0;4,-2,0;1.5,-1.134,0;6.5,-2.866,0;0,3.0104,0;6.5,-4.5981,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;.5,-1,0;-.5,-1,0;2.5,-2.366,0;2.5,-3.366,0;5,-3.2321,0;5,-4.232,0;0,-2.5,0;1.25,-3.299,0;3.75,-4.1651,0;-1.25,-1.567,0;-.433,3.2604,0;7,-4.5981,0;

Duplicates ChEBI388118

mol2_Path /CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000388000-0000388249/ChEBI388118.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000388000-0000388249/ChEBI388118.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000388000-0000388249/ChEBI388118.sdf

Formula	C₁₅H₁₉N₃O₆
MW	337.33
InChIKey	OPSLITXOPCRIRO-JWJFZDTNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.21
logP	-0.0709
PSA	144.83
MR	82.6639
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.03566
PM7_Total_Energy_ev	-4431.06245
PM7_Electronic_Energy_ev	-33166.06974
PM7_Dipole_Debye	4.60466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.154
PM7_LUMO_Energy_ev	-0.036
PM7_COSMO_Area_square_ang	326.44
PM7_COSMO_Volue_cubic_ang	395.51
PM7_Electron_Affinity_ev	0.036
PM7_Ionization_Energy_ev	9.154
PM7_Energy_Gap_ev	9.118
PM7_Global_Hardness_ev	4.559
PM7_Global_Softness_ev	0.21934634788330773
PM7_Chemical_Potential_ev	-4.595
PM7_Electronigativity_ev	4.595
PM7_Back_Donation_Energy_ev	-1.13975
PM7_Electrophilicity_ev	2.3156421364334285
OPENEYE_Name	2-[[2-[[(2~{S})-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetic acid
SMILES	c1cc(ccc1CC(C(=O)NCC(=O)NCC(=O)O)NC(=O)C)O
Canonical_SMILES	O=C(CNC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C)NCC(=O)O
InChI	1/C15H19N3O6/c1-9(19)18-12(6-10-2-4-11(20)5-3-10)15(24)17-7-13(21)16-8-14(22)23/h2-5,12,20H,6-8H2,1H3,(H,16,21)(H,17,24)(H,18,19)(H,22,23)/f/h16-18,22H
InChI_3D	1S/C15H19N3O6/c1-9(19)18-12(6-10-2-4-11(20)5-3-10)15(24)17-7-13(21)16-8-14(22)23/h2-5,12,20H,6-8H2,1H3,(H,16,21)(H,17,24)(H,18,19)(H,22,23)/t12-/m0/s1
AuxInfo	1/1/N:11,1,2,3,4,12,13,14,7,5,6,15,8,10,9,17,16,18,19,23,20,22,24,21/E:(2,3)(4,5)(22,23)/F:11,1,2,3,4,12,13,14,7,5,6,15,8,10,9,17,16,18,19,23,20,24,22,21/E:(2,3)(4,5)/rA:43cCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7;s5;s8;s10;s9s12;s9s13;s8s14;s7s15;d7;d8;d9;d10;s6;s10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;3.5,-2.866,0;1,-2,0;6,-3.732,0;-2.5,-2.866,0;0,-1,0;2.5,-2.866,0;5,-3.7321,0;0,-2,0;1.5,-2.866,0;4,-3.7321,0;-1,-2,0;-1,-3.7321,0;4,-2,0;1.5,-1.134,0;6.5,-2.866,0;0,3.0104,0;6.5,-4.5981,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;.5,-1,0;-.5,-1,0;2.5,-2.366,0;2.5,-3.366,0;5,-3.2321,0;5,-4.232,0;0,-2.5,0;1.25,-3.299,0;3.75,-4.1651,0;-1.25,-1.567,0;-.433,3.2604,0;7,-4.5981,0;
Duplicates	ChEBI388118
mol2_Path	/CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000388000-0000388249/ChEBI388118.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000388000-0000388249/ChEBI388118.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000388000-0000388249/ChEBI388118.sdf