CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194317_p0 (107581)

Formula C₁₃H₁₈N₂O₄

MW 266.3

InChIKey XXCSYVQZYURDLB-NMHRWYTENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.7

logP 0.5994

PSA 112.65

MR 68.8927

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.22814

PM7_Total_Energy_ev -3393.90254

PM7_Electronic_Energy_ev -22487.36942

PM7_Dipole_Debye 2.66629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.601

PM7_LUMO_Energy_ev 0.177

PM7_COSMO_Area_square_ang 294.59

PM7_COSMO_Volue_cubic_ang 330.18

PM7_Electron_Affinity_ev -0.177

PM7_Ionization_Energy_ev 9.601

PM7_Energy_Gap_ev 9.778

PM7_Global_Hardness_ev 4.889

PM7_Global_Softness_ev 0.2045408058907752

PM7_Chemical_Potential_ev -4.712

PM7_Electronigativity_ev 4.712

PM7_Back_Donation_Energy_ev -1.22225

PM7_Electrophilicity_ev 2.270704029453876

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-amino-3-hydroxy-propanoyl]amino]-4-phenyl-butanoic acid

SMILES c1ccc(cc1)CCC(C(=O)O)NC(=O)C(CO)N

Canonical_SMILES OC[C@@H](C(=O)N[C@H](C(=O)O)CCc1ccccc1)N

InChI 1/C13H18N2O4/c14-10(8-16)12(17)15-11(13(18)19)7-6-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8,14H2,(H,15,17)(H,18,19)/f/h15,18H

InChI_3D 1S/C13H18N2O4/c14-10(8-16)12(17)15-11(13(18)19)7-6-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8,14H2,(H,15,17)(H,18,19)/t10-,11-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,9,10,11,6,12,13,7,8,14,15,19,16,17,18/E:(2,3)(4,5)(18,19)/F:1,2,3,4,5,9,10,11,6,12,13,7,8,14,15,19,16,18,17/E:(2,3)(4,5)/rA:37cCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s9;;s7s11;s8s10;s12;s7s13;d7;d8;s8;s11;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,6.5104,0;-1,5.0104,0;0,3.0104,0;0,4.0104,0;.866,8.5104,0;.866,7.5104,0;0,5.0104,0;1.866,7.5104,0;0,6.0104,0;1.7321,6.0104,0;-1.5,5.8764,0;-1.5,4.1444,0;.866,9.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;1.366,8.5104,0;.366,8.5104,0;.366,7.5104,0;.5,5.0104,0;2.116,7.0774,0;2.116,7.9434,0;-.433,6.2604,0;-2,4.1444,0;1.299,9.7604,0;

Duplicates ChEBI194317_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194317_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194317_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194317_p0.sdf

Formula	C₁₃H₁₈N₂O₄
MW	266.3
InChIKey	XXCSYVQZYURDLB-NMHRWYTENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.7
logP	0.5994
PSA	112.65
MR	68.8927
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.22814
PM7_Total_Energy_ev	-3393.90254
PM7_Electronic_Energy_ev	-22487.36942
PM7_Dipole_Debye	2.66629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.601
PM7_LUMO_Energy_ev	0.177
PM7_COSMO_Area_square_ang	294.59
PM7_COSMO_Volue_cubic_ang	330.18
PM7_Electron_Affinity_ev	-0.177
PM7_Ionization_Energy_ev	9.601
PM7_Energy_Gap_ev	9.778
PM7_Global_Hardness_ev	4.889
PM7_Global_Softness_ev	0.2045408058907752
PM7_Chemical_Potential_ev	-4.712
PM7_Electronigativity_ev	4.712
PM7_Back_Donation_Energy_ev	-1.22225
PM7_Electrophilicity_ev	2.270704029453876
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-amino-3-hydroxy-propanoyl]amino]-4-phenyl-butanoic acid
SMILES	c1ccc(cc1)CCC(C(=O)O)NC(=O)C(CO)N
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)O)CCc1ccccc1)N
InChI	1/C13H18N2O4/c14-10(8-16)12(17)15-11(13(18)19)7-6-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8,14H2,(H,15,17)(H,18,19)/f/h15,18H
InChI_3D	1S/C13H18N2O4/c14-10(8-16)12(17)15-11(13(18)19)7-6-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8,14H2,(H,15,17)(H,18,19)/t10-,11-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,9,10,11,6,12,13,7,8,14,15,19,16,17,18/E:(2,3)(4,5)(18,19)/F:1,2,3,4,5,9,10,11,6,12,13,7,8,14,15,19,16,18,17/E:(2,3)(4,5)/rA:37cCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s9;;s7s11;s8s10;s12;s7s13;d7;d8;s8;s11;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,6.5104,0;-1,5.0104,0;0,3.0104,0;0,4.0104,0;.866,8.5104,0;.866,7.5104,0;0,5.0104,0;1.866,7.5104,0;0,6.0104,0;1.7321,6.0104,0;-1.5,5.8764,0;-1.5,4.1444,0;.866,9.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;1.366,8.5104,0;.366,8.5104,0;.366,7.5104,0;.5,5.0104,0;2.116,7.0774,0;2.116,7.9434,0;-.433,6.2604,0;-2,4.1444,0;1.299,9.7604,0;
Duplicates	ChEBI194317_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194317_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194317_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194317_p0.sdf