CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194318_p0 (107583)

Formula C₁₃H₁₈N₂O₅

MW 282.3

InChIKey VTXDCXOQJZWDCI-NMHRWYTENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.33

logP 0.2179

PSA 121.88

MR 70.5777

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.46185

PM7_Total_Energy_ev -3688.98797

PM7_Electronic_Energy_ev -25018.57192

PM7_Dipole_Debye 4.97689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.077

PM7_LUMO_Energy_ev -0.039

PM7_COSMO_Area_square_ang 300.22

PM7_COSMO_Volue_cubic_ang 338.54

PM7_Electron_Affinity_ev 0.039

PM7_Ionization_Energy_ev 9.077

PM7_Energy_Gap_ev 9.038

PM7_Global_Hardness_ev 4.519

PM7_Global_Softness_ev 0.2212878955521133

PM7_Chemical_Potential_ev -4.558

PM7_Electronigativity_ev 4.558

PM7_Back_Donation_Energy_ev -1.12975

PM7_Electrophilicity_ev 2.2986682894445676

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

SMILES c1cc(ccc1CC(C(=O)O)NC(=O)C(CO)N)OC

Canonical_SMILES OC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OC)N

InChI 1/C13H18N2O5/c1-20-9-4-2-8(3-5-9)6-11(13(18)19)15-12(17)10(14)7-16/h2-5,10-11,16H,6-7,14H2,1H3,(H,15,17)(H,18,19)/f/h15,18H

InChI_3D 1S/C13H18N2O5/c1-20-9-4-2-8(3-5-9)6-11(13(18)19)15-12(17)10(14)7-16/h2-5,10-11,16H,6-7,14H2,1H3,(H,15,17)(H,18,19)/t10-,11-/m0/s1

AuxInfo 1/1/N:9,1,2,3,4,10,11,5,6,12,13,7,8,14,15,19,16,17,18,20/E:(2,3)(4,5)(18,19)/F:9,1,2,3,4,10,11,5,6,12,13,7,8,14,15,19,16,18,17,20/E:(2,3)(4,5)/rA:38cCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;;s7s11;s8s10;s12;s7s13;d7;d8;s8;s11;s6s9;s1;s2;s3;s4;s9;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,-3.5,0;-1,-2,0;-.866,3.5104,0;0,-1,0;.866,-5.5,0;.866,-4.5,0;0,-2,0;1.866,-4.5,0;0,-3,0;1.7321,-3,0;-1.5,-1.134,0;-1.5,-2.866,0;.866,-6.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;1.366,-5.5,0;.366,-5.5,0;.366,-4.5,0;.5,-2,0;2.116,-4.067,0;2.116,-4.933,0;-.433,-3.25,0;-2,-2.866,0;1.299,-6.75,0;

Duplicates ChEBI194318_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194318_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194318_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194318_p0.sdf

Formula	C₁₃H₁₈N₂O₅
MW	282.3
InChIKey	VTXDCXOQJZWDCI-NMHRWYTENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.33
logP	0.2179
PSA	121.88
MR	70.5777
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.46185
PM7_Total_Energy_ev	-3688.98797
PM7_Electronic_Energy_ev	-25018.57192
PM7_Dipole_Debye	4.97689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.077
PM7_LUMO_Energy_ev	-0.039
PM7_COSMO_Area_square_ang	300.22
PM7_COSMO_Volue_cubic_ang	338.54
PM7_Electron_Affinity_ev	0.039
PM7_Ionization_Energy_ev	9.077
PM7_Energy_Gap_ev	9.038
PM7_Global_Hardness_ev	4.519
PM7_Global_Softness_ev	0.2212878955521133
PM7_Chemical_Potential_ev	-4.558
PM7_Electronigativity_ev	4.558
PM7_Back_Donation_Energy_ev	-1.12975
PM7_Electrophilicity_ev	2.2986682894445676
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-amino-3-hydroxy-propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)NC(=O)C(CO)N)OC
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OC)N
InChI	1/C13H18N2O5/c1-20-9-4-2-8(3-5-9)6-11(13(18)19)15-12(17)10(14)7-16/h2-5,10-11,16H,6-7,14H2,1H3,(H,15,17)(H,18,19)/f/h15,18H
InChI_3D	1S/C13H18N2O5/c1-20-9-4-2-8(3-5-9)6-11(13(18)19)15-12(17)10(14)7-16/h2-5,10-11,16H,6-7,14H2,1H3,(H,15,17)(H,18,19)/t10-,11-/m0/s1
AuxInfo	1/1/N:9,1,2,3,4,10,11,5,6,12,13,7,8,14,15,19,16,17,18,20/E:(2,3)(4,5)(18,19)/F:9,1,2,3,4,10,11,5,6,12,13,7,8,14,15,19,16,18,17,20/E:(2,3)(4,5)/rA:38cCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;;s7s11;s8s10;s12;s7s13;d7;d8;s8;s11;s6s9;s1;s2;s3;s4;s9;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,-3.5,0;-1,-2,0;-.866,3.5104,0;0,-1,0;.866,-5.5,0;.866,-4.5,0;0,-2,0;1.866,-4.5,0;0,-3,0;1.7321,-3,0;-1.5,-1.134,0;-1.5,-2.866,0;.866,-6.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;1.366,-5.5,0;.366,-5.5,0;.366,-4.5,0;.5,-2,0;2.116,-4.067,0;2.116,-4.933,0;-.433,-3.25,0;-2,-2.866,0;1.299,-6.75,0;
Duplicates	ChEBI194318_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194318_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194318_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194318_p0.sdf