CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194317_p7 (107582)

Formula C₁₃H₁₈N₂O₄

MW 266.3

InChIKey XXCSYVQZYURDLB-VPQZEOPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 38

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 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.99

logP -0.8177

PSA 114.27

MR 70.1504

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.18119

PM7_Total_Energy_ev -3392.62983

PM7_Electronic_Energy_ev -23011.35477

PM7_Dipole_Debye 10.89446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev -0.518

PM7_COSMO_Area_square_ang 282.93

PM7_COSMO_Volue_cubic_ang 319.48

PM7_Electron_Affinity_ev 0.518

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 8.451

PM7_Global_Hardness_ev 4.2255

PM7_Global_Softness_ev 0.23665838362323985

PM7_Chemical_Potential_ev -4.7435

PM7_Electronigativity_ev 4.7435

PM7_Back_Donation_Energy_ev -1.056375

PM7_Electrophilicity_ev 2.662500562063661

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

SMILES c1ccc(cc1)CCC(C(=O)[O-])NC(=O)C(CO)[NH3+]

Canonical_SMILES OC[C@@H](C(=O)N[C@H](C(=O)O)CCc1ccccc1)[NH3+]

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/h14-15H

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)/p+1/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:m/E:m/rA:37cCCCCCCCCCCCCCN+NOOO-OHHHHHHHHHHHHHHHHHH/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;s19;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,5.8764,0;-1,5.0104,0;0,3.0104,0;0,4.0104,0;2.5,6.8764,0;2.5,5.8764,0;0,5.0104,0;2.5,4.8764,0;1,5.0104,0;1,6.7425,0;-1.5,5.8764,0;-1.5,4.1444,0;2.5,7.8764,0;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;2,6.8764,0;3,6.8764,0;3,5.8764,0;0,5.5104,0;3,4.8764,0;2,4.8764,0;1.25,4.5774,0;2.067,8.1264,0;2.5,4.3764,0;

Duplicates ChEBI194317_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194317_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194317_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194317_p7.sdf

Formula	C₁₃H₁₈N₂O₄
MW	266.3
InChIKey	XXCSYVQZYURDLB-VPQZEOPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	38
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	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.99
logP	-0.8177
PSA	114.27
MR	70.1504
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.18119
PM7_Total_Energy_ev	-3392.62983
PM7_Electronic_Energy_ev	-23011.35477
PM7_Dipole_Debye	10.89446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	-0.518
PM7_COSMO_Area_square_ang	282.93
PM7_COSMO_Volue_cubic_ang	319.48
PM7_Electron_Affinity_ev	0.518
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	8.451
PM7_Global_Hardness_ev	4.2255
PM7_Global_Softness_ev	0.23665838362323985
PM7_Chemical_Potential_ev	-4.7435
PM7_Electronigativity_ev	4.7435
PM7_Back_Donation_Energy_ev	-1.056375
PM7_Electrophilicity_ev	2.662500562063661
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-azaniumyl-3-hydroxy-propanoyl]amino]-4-phenyl-butanoate
SMILES	c1ccc(cc1)CCC(C(=O)[O-])NC(=O)C(CO)[NH3+]
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)O)CCc1ccccc1)[NH3+]
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/h14-15H
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)/p+1/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:m/E:m/rA:37cCCCCCCCCCCCCCN+NOOO-OHHHHHHHHHHHHHHHHHH/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;s19;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,5.8764,0;-1,5.0104,0;0,3.0104,0;0,4.0104,0;2.5,6.8764,0;2.5,5.8764,0;0,5.0104,0;2.5,4.8764,0;1,5.0104,0;1,6.7425,0;-1.5,5.8764,0;-1.5,4.1444,0;2.5,7.8764,0;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;2,6.8764,0;3,6.8764,0;3,5.8764,0;0,5.5104,0;3,4.8764,0;2,4.8764,0;1.25,4.5774,0;2.067,8.1264,0;2.5,4.3764,0;
Duplicates	ChEBI194317_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194317_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194317_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194317_p7.sdf