CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28036_s0 (7986)

Formula C₁₃H₁₅NO₆

MW 281.26

InChIKey CYRKYXZJUIBBJX-SUQPFBMJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.16

logP 0.7598

PSA 123.93

MR 68.8183

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.87021

PM7_Total_Energy_ev -3758.49594

PM7_Electronic_Energy_ev -24573.84755

PM7_Dipole_Debye 4.21928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.443

PM7_LUMO_Energy_ev -0.35

PM7_COSMO_Area_square_ang 286.56

PM7_COSMO_Volue_cubic_ang 323.8

PM7_Electron_Affinity_ev 0.35

PM7_Ionization_Energy_ev 9.443

PM7_Energy_Gap_ev 9.093

PM7_Global_Hardness_ev 4.5465

PM7_Global_Softness_ev 0.2199494116353239

PM7_Chemical_Potential_ev -4.8965

PM7_Electronigativity_ev 4.8965

PM7_Back_Donation_Energy_ev -1.136625

PM7_Electrophilicity_ev 2.6367219014626637

OPENEYE_Name (2~{S})-2-[[2-(4-hydroxyphenyl)acetyl]amino]pentanedioic acid

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

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

InChI 1/C13H15NO6/c15-9-3-1-8(2-4-9)7-11(16)14-10(13(19)20)5-6-12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)(H,19,20)/f/h14,17,19H

InChI_3D 1S/C13H15NO6/c15-9-3-1-8(2-4-9)7-11(16)14-10(13(19)20)5-6-12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)(H,19,20)/t10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,12,11,10,5,6,13,7,8,9,14,18,15,16,19,17,20/E:(1,2)(3,4)(17,18)(19,20)/F:1,2,3,4,12,11,10,5,6,13,7,8,9,14,18,15,19,16,20,17/E:(1,2)(3,4)/rA:35cCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s7;s8;s11;s9s12;s7s13;d7;d8;d9;s6;s8;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;-.134,-5.5,0;1.866,-3.5,0;0,-1,0;-.134,-4.5,0;-.134,-3.5,0;.866,-3.5,0;.866,-2.5,0;-.866,-2.5,0;.7321,-6,0;2.366,-2.634,0;0,3.0104,0;-1,-6,0;2.366,-4.366,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.366,-4.5,0;-.634,-4.5,0;-.134,-3,0;-.634,-3.5,0;.866,-4,0;1.299,-2.25,0;-.433,3.2604,0;-1,-6.5,0;2.866,-4.366,0;

Duplicates ChEBI28036_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28036_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28036_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28036_s0.sdf

Formula	C₁₃H₁₅NO₆
MW	281.26
InChIKey	CYRKYXZJUIBBJX-SUQPFBMJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.16
logP	0.7598
PSA	123.93
MR	68.8183
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.87021
PM7_Total_Energy_ev	-3758.49594
PM7_Electronic_Energy_ev	-24573.84755
PM7_Dipole_Debye	4.21928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.443
PM7_LUMO_Energy_ev	-0.35
PM7_COSMO_Area_square_ang	286.56
PM7_COSMO_Volue_cubic_ang	323.8
PM7_Electron_Affinity_ev	0.35
PM7_Ionization_Energy_ev	9.443
PM7_Energy_Gap_ev	9.093
PM7_Global_Hardness_ev	4.5465
PM7_Global_Softness_ev	0.2199494116353239
PM7_Chemical_Potential_ev	-4.8965
PM7_Electronigativity_ev	4.8965
PM7_Back_Donation_Energy_ev	-1.136625
PM7_Electrophilicity_ev	2.6367219014626637
OPENEYE_Name	(2~{S})-2-[[2-(4-hydroxyphenyl)acetyl]amino]pentanedioic acid
SMILES	c1cc(ccc1CC(=O)NC(C(=O)O)CCC(=O)O)O
Canonical_SMILES	O=C(N[C@H](C(=O)O)CCC(=O)O)Cc1ccc(cc1)O
InChI	1/C13H15NO6/c15-9-3-1-8(2-4-9)7-11(16)14-10(13(19)20)5-6-12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)(H,19,20)/f/h14,17,19H
InChI_3D	1S/C13H15NO6/c15-9-3-1-8(2-4-9)7-11(16)14-10(13(19)20)5-6-12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)(H,19,20)/t10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,12,11,10,5,6,13,7,8,9,14,18,15,16,19,17,20/E:(1,2)(3,4)(17,18)(19,20)/F:1,2,3,4,12,11,10,5,6,13,7,8,9,14,18,15,19,16,20,17/E:(1,2)(3,4)/rA:35cCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s7;s8;s11;s9s12;s7s13;d7;d8;d9;s6;s8;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;-.134,-5.5,0;1.866,-3.5,0;0,-1,0;-.134,-4.5,0;-.134,-3.5,0;.866,-3.5,0;.866,-2.5,0;-.866,-2.5,0;.7321,-6,0;2.366,-2.634,0;0,3.0104,0;-1,-6,0;2.366,-4.366,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.366,-4.5,0;-.634,-4.5,0;-.134,-3,0;-.634,-3.5,0;.866,-4,0;1.299,-2.25,0;-.433,3.2604,0;-1,-6.5,0;2.866,-4.366,0;
Duplicates	ChEBI28036_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28036_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28036_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28036_s0.sdf