CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16098_p0_t0 (5392)

Formula C₉H₁₁NO₆

MW 229.19

InChIKey FNEGJFDTWWXQES-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 3

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 -212.31265

PM7_Total_Energy_ev -3211.14752

PM7_Electronic_Energy_ev -18340.70068

PM7_Dipole_Debye 3.97519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.098

PM7_LUMO_Energy_ev -1.131

PM7_COSMO_Area_square_ang 235.61

PM7_COSMO_Volue_cubic_ang 261.11

PM7_Electron_Affinity_ev 1.131

PM7_Ionization_Energy_ev 10.098

PM7_Energy_Gap_ev 8.967

PM7_Global_Hardness_ev 4.4835

PM7_Global_Softness_ev 0.2230400356864057

PM7_Chemical_Potential_ev -5.6145

PM7_Electronigativity_ev 5.6145

PM7_Back_Donation_Energy_ev -1.120875

PM7_Electrophilicity_ev 3.515402057544329

OPENEYE_Name (~{E},4~{Z},6~{S})-6-amino-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioic acid

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

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

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

AuxInfo 1/1/N:1,3,8,2,4,9,5,7,6,10,11,14,13,16,12,15/E:(13,14)(15,16)/F:1,3,8,2,4,9,5,7,6,10,11,14,16,13,15,12/rA:27cCCCCCCCCCNOOOOOOHHHHHHHHHHH/rB:;s1;w1s2;w2;s5;;s4;s7s8;s9;d3;d6;d7;s5;s6;s7;s1;s2;s3;s8;s8;s9;s10;s10;s14;s15;s16;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,1.7321,0;1.5,2.5981,0;-3.5,.866,0;-1.5,.866,0;-2.5,.866,0;-2.5,1.866,0;-1.5,-.866,0;2.5,2.5981,0;-4,1.7321,0;1.5,.866,0;1,3.4641,0;-4,0,0;.5,0,0;-.25,2.1651,0;-.25,-1.299,0;-1.5,.366,0;-1.5,1.366,0;-2.5,.366,0;-2.933,2.116,0;-2.067,2.116,0;2,.866,0;1.25,3.8971,0;-4.5,0,0;

Duplicates ChEBI16098_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16098_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16098_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16098_p0_t0.sdf

Formula	C₉H₁₁NO₆
MW	229.19
InChIKey	FNEGJFDTWWXQES-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	3
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	-212.31265
PM7_Total_Energy_ev	-3211.14752
PM7_Electronic_Energy_ev	-18340.70068
PM7_Dipole_Debye	3.97519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.098
PM7_LUMO_Energy_ev	-1.131
PM7_COSMO_Area_square_ang	235.61
PM7_COSMO_Volue_cubic_ang	261.11
PM7_Electron_Affinity_ev	1.131
PM7_Ionization_Energy_ev	10.098
PM7_Energy_Gap_ev	8.967
PM7_Global_Hardness_ev	4.4835
PM7_Global_Softness_ev	0.2230400356864057
PM7_Chemical_Potential_ev	-5.6145
PM7_Electronigativity_ev	5.6145
PM7_Back_Donation_Energy_ev	-1.120875
PM7_Electrophilicity_ev	3.515402057544329
OPENEYE_Name	(~{E},4~{Z},6~{S})-6-amino-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioic acid
SMILES	C(=C(C=C(C(=O)O)O)CC(C(=O)O)N)C=O
Canonical_SMILES	O=C/C=C(C=C(/C(=O)O)O)/C[C@@H](C(=O)O)N
InChI	1/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(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(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/b5-1-,7-4+/t6-/m0/s1
AuxInfo	1/1/N:1,3,8,2,4,9,5,7,6,10,11,14,13,16,12,15/E:(13,14)(15,16)/F:1,3,8,2,4,9,5,7,6,10,11,14,16,13,15,12/rA:27cCCCCCCCCCNOOOOOOHHHHHHHHHHH/rB:;s1;w1s2;w2;s5;;s4;s7s8;s9;d3;d6;d7;s5;s6;s7;s1;s2;s3;s8;s8;s9;s10;s10;s14;s15;s16;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,1.7321,0;1.5,2.5981,0;-3.5,.866,0;-1.5,.866,0;-2.5,.866,0;-2.5,1.866,0;-1.5,-.866,0;2.5,2.5981,0;-4,1.7321,0;1.5,.866,0;1,3.4641,0;-4,0,0;.5,0,0;-.25,2.1651,0;-.25,-1.299,0;-1.5,.366,0;-1.5,1.366,0;-2.5,.366,0;-2.933,2.116,0;-2.067,2.116,0;2,.866,0;1.25,3.8971,0;-4.5,0,0;
Duplicates	ChEBI16098_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16098_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16098_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16098_p0_t0.sdf