CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17671_p0_t0 (6535)

Formula C₉H₁₁NO₆

MW 229.19

InChIKey OAPFPZKGGMKELA-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.69

logP 0.1405

PSA 137.92

MR 52.4518

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.07976

PM7_Total_Energy_ev -3211.17396

PM7_Electronic_Energy_ev -17652.79069

PM7_Dipole_Debye 4.36217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.822

PM7_LUMO_Energy_ev -1.695

PM7_COSMO_Area_square_ang 246.72

PM7_COSMO_Volue_cubic_ang 262.45

PM7_Electron_Affinity_ev 1.695

PM7_Ionization_Energy_ev 9.822

PM7_Energy_Gap_ev 8.127

PM7_Global_Hardness_ev 4.0635

PM7_Global_Softness_ev 0.2460932693490833

PM7_Chemical_Potential_ev -5.7585

PM7_Electronigativity_ev 5.7585

PM7_Back_Donation_Energy_ev -1.015875

PM7_Electrophilicity_ev 4.080266057585825

OPENEYE_Name (2~{E},4~{Z},7~{S})-7-amino-5-formyl-2-hydroxy-octa-2,4-dienedioic acid

SMILES C(=C(C=O)CC(C(=O)O)N)C=C(C(=O)O)O

Canonical_SMILES O=C/C(=CC=C(/C(=O)O)O)/C[C@@H](C(=O)O)N

InChI 1/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/b5-1-,7-2+/t6-/m0/s1

AuxInfo 1/1/N:1,2,8,3,4,9,5,7,6,10,11,14,13,16,12,15/E:(13,14)(15,16)/F:1,2,8,3,4,9,5,7,6,10,11,14,16,13,15,12/rA:27cCCCCCCCCCNOOOOOOHHHHHHHHHHH/rB:s1;;w1s3;w2;s5;;s4;s7s8;s9;d3;d6;d7;s5;s6;s7;s1;s2;s3;s8;s8;s9;s10;s10;s14;s15;s16;/rC:;-.5,-.866,0;0,1.7321,0;-.5,.866,0;0,-1.7321,0;1,-1.7321,0;-2.5,1.866,0;-1.5,.866,0;-2.5,.866,0;-3.5,.866,0;-.5,2.5981,0;1.5,-2.5981,0;-3.366,2.366,0;-.5,-2.5981,0;1.5,-.866,0;-1.634,2.366,0;.5,0,0;-1,-.866,0;.5,1.7321,0;-1.5,1.366,0;-1.5,.366,0;-2.5,.366,0;-3.75,1.299,0;-3.75,.433,0;-.25,-3.0311,0;2,-.866,0;-1.634,2.866,0;

Duplicates ChEBI17671_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17671_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17671_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17671_p0_t0.sdf

Formula	C₉H₁₁NO₆
MW	229.19
InChIKey	OAPFPZKGGMKELA-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.69
logP	0.1405
PSA	137.92
MR	52.4518
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.07976
PM7_Total_Energy_ev	-3211.17396
PM7_Electronic_Energy_ev	-17652.79069
PM7_Dipole_Debye	4.36217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.822
PM7_LUMO_Energy_ev	-1.695
PM7_COSMO_Area_square_ang	246.72
PM7_COSMO_Volue_cubic_ang	262.45
PM7_Electron_Affinity_ev	1.695
PM7_Ionization_Energy_ev	9.822
PM7_Energy_Gap_ev	8.127
PM7_Global_Hardness_ev	4.0635
PM7_Global_Softness_ev	0.2460932693490833
PM7_Chemical_Potential_ev	-5.7585
PM7_Electronigativity_ev	5.7585
PM7_Back_Donation_Energy_ev	-1.015875
PM7_Electrophilicity_ev	4.080266057585825
OPENEYE_Name	(2~{E},4~{Z},7~{S})-7-amino-5-formyl-2-hydroxy-octa-2,4-dienedioic acid
SMILES	C(=C(C=O)CC(C(=O)O)N)C=C(C(=O)O)O
Canonical_SMILES	O=C/C(=CC=C(/C(=O)O)O)/C[C@@H](C(=O)O)N
InChI	1/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/b5-1-,7-2+/t6-/m0/s1
AuxInfo	1/1/N:1,2,8,3,4,9,5,7,6,10,11,14,13,16,12,15/E:(13,14)(15,16)/F:1,2,8,3,4,9,5,7,6,10,11,14,16,13,15,12/rA:27cCCCCCCCCCNOOOOOOHHHHHHHHHHH/rB:s1;;w1s3;w2;s5;;s4;s7s8;s9;d3;d6;d7;s5;s6;s7;s1;s2;s3;s8;s8;s9;s10;s10;s14;s15;s16;/rC:;-.5,-.866,0;0,1.7321,0;-.5,.866,0;0,-1.7321,0;1,-1.7321,0;-2.5,1.866,0;-1.5,.866,0;-2.5,.866,0;-3.5,.866,0;-.5,2.5981,0;1.5,-2.5981,0;-3.366,2.366,0;-.5,-2.5981,0;1.5,-.866,0;-1.634,2.366,0;.5,0,0;-1,-.866,0;.5,1.7321,0;-1.5,1.366,0;-1.5,.366,0;-2.5,.366,0;-3.75,1.299,0;-3.75,.433,0;-.25,-3.0311,0;2,-.866,0;-1.634,2.866,0;
Duplicates	ChEBI17671_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17671_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17671_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17671_p0_t0.sdf