CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178114_s0_p0 (94273)

Formula C₈H₉NO₅

MW 199.16

InChIKey XZTCUENJMGJQGJ-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.82

logP 0.6325

PSA 113.76

MR 44.7265

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.32959

PM7_Total_Energy_ev -2766.5962

PM7_Electronic_Energy_ev -14672.18482

PM7_Dipole_Debye 3.66214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.908

PM7_LUMO_Energy_ev -0.644

PM7_COSMO_Area_square_ang 207.53

PM7_COSMO_Volue_cubic_ang 223.55

PM7_Electron_Affinity_ev 0.644

PM7_Ionization_Energy_ev 9.908

PM7_Energy_Gap_ev 9.264

PM7_Global_Hardness_ev 4.632

PM7_Global_Softness_ev 0.2158894645941278

PM7_Chemical_Potential_ev -5.276

PM7_Electronigativity_ev 5.276

PM7_Back_Donation_Energy_ev -1.158

PM7_Electrophilicity_ev 3.004768566493955

OPENEYE_Name 4-[(2~{R})-2-amino-2-carboxy-ethyl]furan-3-carboxylic acid

SMILES c1c(c(co1)CC(C(=O)O)N)C(=O)O

Canonical_SMILES N[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)/f/h10,12H

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)/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:7,2,1,4,3,8,5,6,9,13,10,14,11,12/rA:23cCCCCCCCCNOOOOOHHHHHHHHH/rB:;d1;d2s3;s3;;s4;s6s7;s8;d5;d6;s1s2;s5;s6;s1;s2;s7;s7;s8;s9;s9;s13;s14;/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;3.8979,-1.4405,0;.5008,1.5426,0;-.1833,-1.7223,0;2.8815,-.038,0;-.7821,1.1061,0;1.789,1.1056,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.7703,-1.9129,0;3.2592,-2.3775,0;2.558,-2.8857,0;-.4777,-2.1264,0;3.2864,.2554,0;

Duplicates ChEBI178114_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178114_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178114_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178114_s0_p0.sdf

Formula	C₈H₉NO₅
MW	199.16
InChIKey	XZTCUENJMGJQGJ-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.82
logP	0.6325
PSA	113.76
MR	44.7265
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.32959
PM7_Total_Energy_ev	-2766.5962
PM7_Electronic_Energy_ev	-14672.18482
PM7_Dipole_Debye	3.66214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.908
PM7_LUMO_Energy_ev	-0.644
PM7_COSMO_Area_square_ang	207.53
PM7_COSMO_Volue_cubic_ang	223.55
PM7_Electron_Affinity_ev	0.644
PM7_Ionization_Energy_ev	9.908
PM7_Energy_Gap_ev	9.264
PM7_Global_Hardness_ev	4.632
PM7_Global_Softness_ev	0.2158894645941278
PM7_Chemical_Potential_ev	-5.276
PM7_Electronigativity_ev	5.276
PM7_Back_Donation_Energy_ev	-1.158
PM7_Electrophilicity_ev	3.004768566493955
OPENEYE_Name	4-[(2~{R})-2-amino-2-carboxy-ethyl]furan-3-carboxylic acid
SMILES	c1c(c(co1)CC(C(=O)O)N)C(=O)O
Canonical_SMILES	N[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)/f/h10,12H
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)/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:7,2,1,4,3,8,5,6,9,13,10,14,11,12/rA:23cCCCCCCCCNOOOOOHHHHHHHHH/rB:;d1;d2s3;s3;;s4;s6s7;s8;d5;d6;s1s2;s5;s6;s1;s2;s7;s7;s8;s9;s9;s13;s14;/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;3.8979,-1.4405,0;.5008,1.5426,0;-.1833,-1.7223,0;2.8815,-.038,0;-.7821,1.1061,0;1.789,1.1056,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.7703,-1.9129,0;3.2592,-2.3775,0;2.558,-2.8857,0;-.4777,-2.1264,0;3.2864,.2554,0;
Duplicates	ChEBI178114_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178114_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178114_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178114_s0_p0.sdf