CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194099 (107427)

Formula C₁₁H₁₁NO₆

MW 253.21

InChIKey XNEKKBFYRQYNOH-AIDMAQPDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 9

Unbranched_Chain 1

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 -1.4

logP 0.4408

PSA 123.93

MR 59.4258

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.78532

PM7_Total_Energy_ev -3458.38221

PM7_Electronic_Energy_ev -20123.35438

PM7_Dipole_Debye 4.581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.796

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 262.51

PM7_COSMO_Volue_cubic_ang 279.63

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 9.796

PM7_Energy_Gap_ev 9.141

PM7_Global_Hardness_ev 4.5705

PM7_Global_Softness_ev 0.2187944426211574

PM7_Chemical_Potential_ev -5.2255

PM7_Electronigativity_ev 5.2255

PM7_Back_Donation_Energy_ev -1.142625

PM7_Electrophilicity_ev 2.987184142872771

OPENEYE_Name (2~{S})-2-[(4-hydroxybenzoyl)amino]butanedioic acid

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CC(=O)O)O

Canonical_SMILES OC(=O)C[C@@H](C(=O)O)NC(=O)c1ccc(cc1)O

InChI 1/C11H11NO6/c13-7-3-1-6(2-4-7)10(16)12-8(11(17)18)5-9(14)15/h1-4,8,13H,5H2,(H,12,16)(H,14,15)(H,17,18)/f/h12,14,17H

InChI_3D 1S/C11H11NO6/c13-7-3-1-6(2-4-7)10(16)12-8(11(17)18)5-9(14)15/h1-4,8,13H,5H2,(H,12,16)(H,14,15)(H,17,18)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,10,5,6,11,8,7,9,12,16,14,17,13,15,18/E:(1,2)(3,4)(14,15)(17,18)/F:1,2,3,4,10,5,6,11,8,7,9,12,16,17,14,13,18,15/E:(1,2)(3,4)/rA:29cCCCCCCCCCCCNOOOOOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9s10;s7s11;d7;d8;d9;s6;s8;s9;s1;s2;s3;s4;s10;s10;s11;s12;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-4.5,0;1.866,-2.5,0;.866,-3.5,0;.866,-2.5,0;.866,-1.5,0;-.866,-1.5,0;1.7321,-5,0;2.366,-1.634,0;0,3.0104,0;0,-5,0;2.366,-3.366,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,-3.5,0;.366,-3.5,0;.366,-2.5,0;1.299,-1.25,0;-.433,3.2604,0;0,-5.5,0;2.866,-3.366,0;

Duplicates ChEBI194099

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194099.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194099.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194099.sdf

Formula	C₁₁H₁₁NO₆
MW	253.21
InChIKey	XNEKKBFYRQYNOH-AIDMAQPDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	9
Unbranched_Chain	1
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	-1.4
logP	0.4408
PSA	123.93
MR	59.4258
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.78532
PM7_Total_Energy_ev	-3458.38221
PM7_Electronic_Energy_ev	-20123.35438
PM7_Dipole_Debye	4.581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.796
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	262.51
PM7_COSMO_Volue_cubic_ang	279.63
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	9.796
PM7_Energy_Gap_ev	9.141
PM7_Global_Hardness_ev	4.5705
PM7_Global_Softness_ev	0.2187944426211574
PM7_Chemical_Potential_ev	-5.2255
PM7_Electronigativity_ev	5.2255
PM7_Back_Donation_Energy_ev	-1.142625
PM7_Electrophilicity_ev	2.987184142872771
OPENEYE_Name	(2~{S})-2-[(4-hydroxybenzoyl)amino]butanedioic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CC(=O)O)O
Canonical_SMILES	OC(=O)C[C@@H](C(=O)O)NC(=O)c1ccc(cc1)O
InChI	1/C11H11NO6/c13-7-3-1-6(2-4-7)10(16)12-8(11(17)18)5-9(14)15/h1-4,8,13H,5H2,(H,12,16)(H,14,15)(H,17,18)/f/h12,14,17H
InChI_3D	1S/C11H11NO6/c13-7-3-1-6(2-4-7)10(16)12-8(11(17)18)5-9(14)15/h1-4,8,13H,5H2,(H,12,16)(H,14,15)(H,17,18)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,10,5,6,11,8,7,9,12,16,14,17,13,15,18/E:(1,2)(3,4)(14,15)(17,18)/F:1,2,3,4,10,5,6,11,8,7,9,12,16,17,14,13,18,15/E:(1,2)(3,4)/rA:29cCCCCCCCCCCCNOOOOOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9s10;s7s11;d7;d8;d9;s6;s8;s9;s1;s2;s3;s4;s10;s10;s11;s12;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-4.5,0;1.866,-2.5,0;.866,-3.5,0;.866,-2.5,0;.866,-1.5,0;-.866,-1.5,0;1.7321,-5,0;2.366,-1.634,0;0,3.0104,0;0,-5,0;2.366,-3.366,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,-3.5,0;.366,-3.5,0;.366,-2.5,0;1.299,-1.25,0;-.433,3.2604,0;0,-5.5,0;2.866,-3.366,0;
Duplicates	ChEBI194099
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194099.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194099.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194099.sdf