CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178114_s0_p7 (94274)

Formula C₈H₈NO₅

MW 198.15

InChIKey XZTCUENJMGJQGJ-SSJFMKPLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.74

logP -0.7846

PSA 115.38

MR 45.9842

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.30641

PM7_Total_Energy_ev -2754.95312

PM7_Electronic_Energy_ev -14353.44366

PM7_Dipole_Debye 5.33941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.225

PM7_LUMO_Energy_ev 3.164

PM7_COSMO_Area_square_ang 202.54

PM7_COSMO_Volue_cubic_ang 213.33

PM7_Electron_Affinity_ev -3.164

PM7_Ionization_Energy_ev 6.225

PM7_Energy_Gap_ev 9.389

PM7_Global_Hardness_ev 4.6945

PM7_Global_Softness_ev 0.2130152305889871

PM7_Chemical_Potential_ev -1.5305

PM7_Electronigativity_ev 1.5305

PM7_Back_Donation_Energy_ev -1.173625

PM7_Electrophilicity_ev 0.24948665992118438

OPENEYE_Name 4-[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]furan-3-carboxylate

SMILES c1c(c(co1)CC(C(=O)[O-])[NH3+])C(=O)[O-]

Canonical_SMILES [NH3+][C@@H](C(=O)O)Cc1cocc1C(=O)O

InChI 1/C8H9NO5/c9-6(8(12)13)1-4-2-14-3-5(4)7(10)11/h2-3,6H,1,9H2,(H,10,11)(H,12,13)/p-1/fC8H8NO5/h9H/q-1

InChI_3D 1S/C8H9NO5/c9-6(8(12)13)1-4-2-14-3-5(4)7(10)11/h2-3,6H,1,9H2,(H,10,11)(H,12,13)/p+1/t6-/m1/s1

AuxInfo 1/1/N:7,2,1,4,3,8,5,6,9,10,13,11,14,12/E:(10,11)(12,13)/F:m/E:m/rA:22cCCCCCCCCN+OOOO-O-HHHHHHHH/rB:;d1;d2s3;s3;;s4;s6s7;s8;d5;d6;s1s2;s5;s6;s1;s2;s7;s7;s8;s9;s9;s9;/rC:-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;-.5888,-.8082,0;2.9848,-1.0326,0;1.5883,-.8097,0;2.1751,-1.6195,0;2.7619,-2.4292,0;-1.5832,-.7024,0;2.8815,-.038,0;.5008,1.5426,0;-.1833,-1.7223,0;3.8979,-1.4405,0;-.7821,1.1061,0;1.789,1.1056,0;1.1834,-1.1031,0;1.9932,-.5163,0;1.7703,-1.9129,0;2.3571,-2.7226,0;3.1668,-2.1358,0;3.0553,-2.834,0;

Duplicates ChEBI178114_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178114_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178114_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178114_s0_p7.sdf

Formula	C₈H₈NO₅
MW	198.15
InChIKey	XZTCUENJMGJQGJ-SSJFMKPLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.74
logP	-0.7846
PSA	115.38
MR	45.9842
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.30641
PM7_Total_Energy_ev	-2754.95312
PM7_Electronic_Energy_ev	-14353.44366
PM7_Dipole_Debye	5.33941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.225
PM7_LUMO_Energy_ev	3.164
PM7_COSMO_Area_square_ang	202.54
PM7_COSMO_Volue_cubic_ang	213.33
PM7_Electron_Affinity_ev	-3.164
PM7_Ionization_Energy_ev	6.225
PM7_Energy_Gap_ev	9.389
PM7_Global_Hardness_ev	4.6945
PM7_Global_Softness_ev	0.2130152305889871
PM7_Chemical_Potential_ev	-1.5305
PM7_Electronigativity_ev	1.5305
PM7_Back_Donation_Energy_ev	-1.173625
PM7_Electrophilicity_ev	0.24948665992118438
OPENEYE_Name	4-[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]furan-3-carboxylate
SMILES	c1c(c(co1)CC(C(=O)[O-])[NH3+])C(=O)[O-]
Canonical_SMILES	[NH3+][C@@H](C(=O)O)Cc1cocc1C(=O)O
InChI	1/C8H9NO5/c9-6(8(12)13)1-4-2-14-3-5(4)7(10)11/h2-3,6H,1,9H2,(H,10,11)(H,12,13)/p-1/fC8H8NO5/h9H/q-1
InChI_3D	1S/C8H9NO5/c9-6(8(12)13)1-4-2-14-3-5(4)7(10)11/h2-3,6H,1,9H2,(H,10,11)(H,12,13)/p+1/t6-/m1/s1
AuxInfo	1/1/N:7,2,1,4,3,8,5,6,9,10,13,11,14,12/E:(10,11)(12,13)/F:m/E:m/rA:22cCCCCCCCCN+OOOO-O-HHHHHHHH/rB:;d1;d2s3;s3;;s4;s6s7;s8;d5;d6;s1s2;s5;s6;s1;s2;s7;s7;s8;s9;s9;s9;/rC:-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;-.5888,-.8082,0;2.9848,-1.0326,0;1.5883,-.8097,0;2.1751,-1.6195,0;2.7619,-2.4292,0;-1.5832,-.7024,0;2.8815,-.038,0;.5008,1.5426,0;-.1833,-1.7223,0;3.8979,-1.4405,0;-.7821,1.1061,0;1.789,1.1056,0;1.1834,-1.1031,0;1.9932,-.5163,0;1.7703,-1.9129,0;2.3571,-2.7226,0;3.1668,-2.1358,0;3.0553,-2.834,0;
Duplicates	ChEBI178114_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178114_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178114_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178114_s0_p7.sdf