CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2877_p0 (877)

Formula C₁₄H₁₈N₂O₅

MW 294.31

InChIKey IAOZJIPTCAWIRG-XQMQJMAZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.87

logP 0.7801

PSA 118.72

MR 73.8229

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.26905

PM7_Total_Energy_ev -3812.21763

PM7_Electronic_Energy_ev -27665.8763

PM7_Dipole_Debye 3.51811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.718

PM7_LUMO_Energy_ev 0.033

PM7_COSMO_Area_square_ang 292.1

PM7_COSMO_Volue_cubic_ang 350.28

PM7_Electron_Affinity_ev -0.033

PM7_Ionization_Energy_ev 9.718

PM7_Energy_Gap_ev 9.751

PM7_Global_Hardness_ev 4.8755

PM7_Global_Softness_ev 0.20510716849553892

PM7_Chemical_Potential_ev -4.8425

PM7_Electronigativity_ev 4.8425

PM7_Back_Donation_Energy_ev -1.218875

PM7_Electrophilicity_ev 2.4048616808532457

OPENEYE_Name (3~{S})-3-amino-4-[[(1~{S})-1-benzyl-2-methoxy-2-oxo-ethyl]amino]-4-oxo-butanoic acid

SMILES c1ccc(cc1)CC(C(=O)OC)NC(=O)C(CC(=O)O)N

Canonical_SMILES COC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)Cc1ccccc1

InChI 1/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/f/h16-17H

InChI_3D 1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1

AuxInfo 1/1/N:10,1,2,3,4,5,11,12,6,13,14,8,7,9,15,16,18,20,17,19,21/E:(3,4)(5,6)(17,18)/F:10,1,2,3,4,5,11,12,6,13,14,8,7,9,15,16,20,18,17,19,21/E:(3,4)(5,6)/rA:39cCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;s8;s7s12;s9s11;s13;s7s14;d7;d8;d9;s8;s9s10;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;-.866,8.5104,0;1,4.0104,0;2.5,4.8764,0;0,3.0104,0;-.866,7.5104,0;-.866,6.5104,0;0,4.0104,0;-1.866,6.5104,0;0,5.0104,0;-1.7321,5.0104,0;0,9.0104,0;1.5,3.1444,0;-1.7321,9.0104,0;1.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5,4.3764,0;3,4.8764,0;2.5,5.3764,0;-.5,3.0104,0;.5,3.0104,0;-.366,7.5104,0;-1.366,7.5104,0;-.366,6.5104,0;-.5,4.0104,0;-2.116,6.0774,0;-2.116,6.9434,0;.433,5.2604,0;-1.7321,9.5104,0;

Duplicates ChEBI2877_p0;ChEBI177838_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2877_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2877_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2877_p0.sdf

Formula	C₁₄H₁₈N₂O₅
MW	294.31
InChIKey	IAOZJIPTCAWIRG-XQMQJMAZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.87
logP	0.7801
PSA	118.72
MR	73.8229
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.26905
PM7_Total_Energy_ev	-3812.21763
PM7_Electronic_Energy_ev	-27665.8763
PM7_Dipole_Debye	3.51811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.718
PM7_LUMO_Energy_ev	0.033
PM7_COSMO_Area_square_ang	292.1
PM7_COSMO_Volue_cubic_ang	350.28
PM7_Electron_Affinity_ev	-0.033
PM7_Ionization_Energy_ev	9.718
PM7_Energy_Gap_ev	9.751
PM7_Global_Hardness_ev	4.8755
PM7_Global_Softness_ev	0.20510716849553892
PM7_Chemical_Potential_ev	-4.8425
PM7_Electronigativity_ev	4.8425
PM7_Back_Donation_Energy_ev	-1.218875
PM7_Electrophilicity_ev	2.4048616808532457
OPENEYE_Name	(3~{S})-3-amino-4-[[(1~{S})-1-benzyl-2-methoxy-2-oxo-ethyl]amino]-4-oxo-butanoic acid
SMILES	c1ccc(cc1)CC(C(=O)OC)NC(=O)C(CC(=O)O)N
Canonical_SMILES	COC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)Cc1ccccc1
InChI	1/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/f/h16-17H
InChI_3D	1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
AuxInfo	1/1/N:10,1,2,3,4,5,11,12,6,13,14,8,7,9,15,16,18,20,17,19,21/E:(3,4)(5,6)(17,18)/F:10,1,2,3,4,5,11,12,6,13,14,8,7,9,15,16,20,18,17,19,21/E:(3,4)(5,6)/rA:39cCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;s8;s7s12;s9s11;s13;s7s14;d7;d8;d9;s8;s9s10;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;-.866,8.5104,0;1,4.0104,0;2.5,4.8764,0;0,3.0104,0;-.866,7.5104,0;-.866,6.5104,0;0,4.0104,0;-1.866,6.5104,0;0,5.0104,0;-1.7321,5.0104,0;0,9.0104,0;1.5,3.1444,0;-1.7321,9.0104,0;1.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5,4.3764,0;3,4.8764,0;2.5,5.3764,0;-.5,3.0104,0;.5,3.0104,0;-.366,7.5104,0;-1.366,7.5104,0;-.366,6.5104,0;-.5,4.0104,0;-2.116,6.0774,0;-2.116,6.9434,0;.433,5.2604,0;-1.7321,9.5104,0;
Duplicates	ChEBI2877_p0;ChEBI177838_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2877_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2877_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2877_p0.sdf