CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28904 (8482)

Formula C₆H₉NO₅

MW 175.14

InChIKey QXAHNKVDGAGBNU-CUNNJMNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.21

logP 0.0772

PSA 103.7

MR 37.8903

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.02057

PM7_Total_Energy_ev -2522.3852

PM7_Electronic_Energy_ev -12276.36994

PM7_Dipole_Debye 3.54375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.281

PM7_LUMO_Energy_ev 0.303

PM7_COSMO_Area_square_ang 193.59

PM7_COSMO_Volue_cubic_ang 199.3

PM7_Electron_Affinity_ev -0.303

PM7_Ionization_Energy_ev 10.281

PM7_Energy_Gap_ev 10.584

PM7_Global_Hardness_ev 5.292

PM7_Global_Softness_ev 0.1889644746787604

PM7_Chemical_Potential_ev -4.989

PM7_Electronigativity_ev 4.989

PM7_Back_Donation_Energy_ev -1.323

PM7_Electrophilicity_ev 2.3516743197278913

OPENEYE_Name 3-formamidopentanedioic acid

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

Canonical_SMILES O=CNC(CC(=O)O)CC(=O)O

InChI 1/C6H9NO5/c8-3-7-4(1-5(9)10)2-6(11)12/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H

InChI_3D 1S/C6H9NO5/c8-3-7-4(1-5(9)10)2-6(11)12/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

AuxInfo 1/1/N:4,5,1,6,2,3,7,8,9,11,10,12/E:(1,2)(5,6)(9,10,11,12)/gE:(2,3)/F:4,5,1,6,2,3,7,8,11,9,12,10/E:(1,2)(5,6)(9,11)(10,12)/rA:21nCCCCCCNOOOOOHHHHHHHHH/rB:;;s2;s3;s4s5;s1s6;d1;d2;d3;s2;s3;s1;s4;s4;s5;s5;s6;s7;s11;s12;/rC:;-1.5,-2.866,0;-1.5,1.134,0;-1.5,-1.866,0;-1.5,.134,0;-1.5,-.866,0;-.5,-.866,0;1,0,0;-.634,-3.366,0;-2.366,1.634,0;-2.366,-3.366,0;-.634,1.634,0;-.25,.433,0;-1,-1.866,0;-2,-1.866,0;-2,.134,0;-1,.134,0;-2,-.866,0;-.25,-1.299,0;-2.366,-3.866,0;-.634,2.134,0;

Duplicates ChEBI28904

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28904.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28904.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28904.sdf

Formula	C₆H₉NO₅
MW	175.14
InChIKey	QXAHNKVDGAGBNU-CUNNJMNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.21
logP	0.0772
PSA	103.7
MR	37.8903
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.02057
PM7_Total_Energy_ev	-2522.3852
PM7_Electronic_Energy_ev	-12276.36994
PM7_Dipole_Debye	3.54375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.281
PM7_LUMO_Energy_ev	0.303
PM7_COSMO_Area_square_ang	193.59
PM7_COSMO_Volue_cubic_ang	199.3
PM7_Electron_Affinity_ev	-0.303
PM7_Ionization_Energy_ev	10.281
PM7_Energy_Gap_ev	10.584
PM7_Global_Hardness_ev	5.292
PM7_Global_Softness_ev	0.1889644746787604
PM7_Chemical_Potential_ev	-4.989
PM7_Electronigativity_ev	4.989
PM7_Back_Donation_Energy_ev	-1.323
PM7_Electrophilicity_ev	2.3516743197278913
OPENEYE_Name	3-formamidopentanedioic acid
SMILES	C(=O)NC(CC(=O)O)CC(=O)O
Canonical_SMILES	O=CNC(CC(=O)O)CC(=O)O
InChI	1/C6H9NO5/c8-3-7-4(1-5(9)10)2-6(11)12/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H
InChI_3D	1S/C6H9NO5/c8-3-7-4(1-5(9)10)2-6(11)12/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
AuxInfo	1/1/N:4,5,1,6,2,3,7,8,9,11,10,12/E:(1,2)(5,6)(9,10,11,12)/gE:(2,3)/F:4,5,1,6,2,3,7,8,11,9,12,10/E:(1,2)(5,6)(9,11)(10,12)/rA:21nCCCCCCNOOOOOHHHHHHHHH/rB:;;s2;s3;s4s5;s1s6;d1;d2;d3;s2;s3;s1;s4;s4;s5;s5;s6;s7;s11;s12;/rC:;-1.5,-2.866,0;-1.5,1.134,0;-1.5,-1.866,0;-1.5,.134,0;-1.5,-.866,0;-.5,-.866,0;1,0,0;-.634,-3.366,0;-2.366,1.634,0;-2.366,-3.366,0;-.634,1.634,0;-.25,.433,0;-1,-1.866,0;-2,-1.866,0;-2,.134,0;-1,.134,0;-2,-.866,0;-.25,-1.299,0;-2.366,-3.866,0;-.634,2.134,0;
Duplicates	ChEBI28904
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28904.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28904.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28904.sdf