CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185817_s0 (100405)

Formula C₈H₉NO₄

MW 183.16

InChIKey VNYWJRJEGHPIQW-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.48

logP 0.8734

PSA 79.54

MR 43.09

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.85616

PM7_Total_Energy_ev -2471.15913

PM7_Electronic_Energy_ev -12591.65674

PM7_Dipole_Debye 2.25284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.803

PM7_LUMO_Energy_ev -0.53

PM7_COSMO_Area_square_ang 208.05

PM7_COSMO_Volue_cubic_ang 208.25

PM7_Electron_Affinity_ev 0.53

PM7_Ionization_Energy_ev 9.803

PM7_Energy_Gap_ev 9.273

PM7_Global_Hardness_ev 4.6365

PM7_Global_Softness_ev 0.21567993098242208

PM7_Chemical_Potential_ev -5.1665

PM7_Electronigativity_ev 5.1665

PM7_Back_Donation_Energy_ev -1.159125

PM7_Electrophilicity_ev 2.8785422463064814

OPENEYE_Name (2~{S})-2-(furan-2-carbonylamino)propanoic acid

SMILES c1cc(oc1)C(=O)NC(C(=O)O)C

Canonical_SMILES OC(=O)[C@@H](NC(=O)c1ccco1)C

InChI 1/C8H9NO4/c1-5(8(11)12)9-7(10)6-3-2-4-13-6/h2-5H,1H3,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C8H9NO4/c1-5(8(11)12)9-7(10)6-3-2-4-13-6/h2-5H,1H3,(H,9,10)(H,11,12)/t5-/m0/s1

AuxInfo 1/1/N:7,1,2,3,8,4,5,6,9,10,11,13,12/E:(11,12)/F:7,1,2,3,8,4,5,6,9,10,13,11,12/rA:22cCCCCCCCCNOOOOHHHHHHHHH/rB:s1;d1;d2;s4;;;s6s7;s5s8;d5;d6;s3s4;s6;s1;s2;s3;s7;s7;s7;s8;s9;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;4.377,2.8527,0;3.1179,3.4965,0;3.4256,2.545,0;2.4741,2.2373,0;3.007,.5893,0;4.5863,3.8306,0;.5008,1.5426,0;5.1193,2.1825,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;3.5936,3.6504,0;2.6421,3.3427,0;2.964,3.9723,0;3.5794,2.0693,0;2.103,2.5724,0;5.595,2.3364,0;

Duplicates ChEBI185817_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185817_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185817_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185817_s0.sdf

Formula	C₈H₉NO₄
MW	183.16
InChIKey	VNYWJRJEGHPIQW-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.48
logP	0.8734
PSA	79.54
MR	43.09
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.85616
PM7_Total_Energy_ev	-2471.15913
PM7_Electronic_Energy_ev	-12591.65674
PM7_Dipole_Debye	2.25284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.803
PM7_LUMO_Energy_ev	-0.53
PM7_COSMO_Area_square_ang	208.05
PM7_COSMO_Volue_cubic_ang	208.25
PM7_Electron_Affinity_ev	0.53
PM7_Ionization_Energy_ev	9.803
PM7_Energy_Gap_ev	9.273
PM7_Global_Hardness_ev	4.6365
PM7_Global_Softness_ev	0.21567993098242208
PM7_Chemical_Potential_ev	-5.1665
PM7_Electronigativity_ev	5.1665
PM7_Back_Donation_Energy_ev	-1.159125
PM7_Electrophilicity_ev	2.8785422463064814
OPENEYE_Name	(2~{S})-2-(furan-2-carbonylamino)propanoic acid
SMILES	c1cc(oc1)C(=O)NC(C(=O)O)C
Canonical_SMILES	OC(=O)[C@@H](NC(=O)c1ccco1)C
InChI	1/C8H9NO4/c1-5(8(11)12)9-7(10)6-3-2-4-13-6/h2-5H,1H3,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C8H9NO4/c1-5(8(11)12)9-7(10)6-3-2-4-13-6/h2-5H,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
AuxInfo	1/1/N:7,1,2,3,8,4,5,6,9,10,11,13,12/E:(11,12)/F:7,1,2,3,8,4,5,6,9,10,13,11,12/rA:22cCCCCCCCCNOOOOHHHHHHHHH/rB:s1;d1;d2;s4;;;s6s7;s5s8;d5;d6;s3s4;s6;s1;s2;s3;s7;s7;s7;s8;s9;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;4.377,2.8527,0;3.1179,3.4965,0;3.4256,2.545,0;2.4741,2.2373,0;3.007,.5893,0;4.5863,3.8306,0;.5008,1.5426,0;5.1193,2.1825,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;3.5936,3.6504,0;2.6421,3.3427,0;2.964,3.9723,0;3.5794,2.0693,0;2.103,2.5724,0;5.595,2.3364,0;
Duplicates	ChEBI185817_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185817_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185817_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185817_s0.sdf