CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195015 (108216)

Formula C₁₃H₁₃NO₂

MW 215.25

InChIKey JXBQSQNRBAFMRW-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 2.643

PSA 42.24

MR 60.9982

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.36127

PM7_Total_Energy_ev -2548.07203

PM7_Electronic_Energy_ev -15536.65534

PM7_Dipole_Debye 3.59372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.419

PM7_LUMO_Energy_ev -0.391

PM7_COSMO_Area_square_ang 249.37

PM7_COSMO_Volue_cubic_ang 269.86

PM7_Electron_Affinity_ev 0.391

PM7_Ionization_Energy_ev 9.419

PM7_Energy_Gap_ev 9.028

PM7_Global_Hardness_ev 4.514

PM7_Global_Softness_ev 0.22153300841825432

PM7_Chemical_Potential_ev -4.905

PM7_Electronigativity_ev 4.905

PM7_Back_Donation_Energy_ev -1.1285

PM7_Electrophilicity_ev 2.6649340939299955

OPENEYE_Name ~{N}-(2-phenylethyl)furan-2-carboxamide

SMILES c1ccc(cc1)CCNC(=O)c2ccco2

Canonical_SMILES O=C(c1ccco1)NCCc1ccccc1

InChI 1/C13H13NO2/c15-13(12-7-4-10-16-12)14-9-8-11-5-2-1-3-6-11/h1-7,10H,8-9H2,(H,14,15)/f/h14H

InChI_3D 1S/C13H13NO2/c15-13(12-7-4-10-16-12)14-9-8-11-5-2-1-3-6-11/h1-7,10H,8-9H2,(H,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,7,12,13,8,9,10,11,14,15,16/E:(2,3)(5,6)/F:m/E:m/rA:29nCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;s10;s9;s12;s11s13;d11;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;/rC:7.2414,3.779,0;7.035,2.8005,0;6.5011,4.4513,0;;6.0785,2.4912,0;5.5447,4.142,0;1.0015,0,0;-.3065,.9518,0;5.3285,3.1604,0;1.3133,.9518,0;2.2648,1.2595,0;4.377,2.8527,0;3.4256,2.545,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;7.7172,3.9328,0;7.4065,2.4659,0;6.6065,4.9401,0;-.2944,-.4041,0;5.9753,2.002,0;5.1746,4.4782,0;1.2949,-.4049,0;-.7821,1.1061,0;4.5309,2.377,0;4.2232,3.3285,0;3.5794,2.0693,0;3.2717,3.0208,0;2.103,2.5724,0;

Duplicates ChEBI195015

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195015.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195015.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195015.sdf

Formula	C₁₃H₁₃NO₂
MW	215.25
InChIKey	JXBQSQNRBAFMRW-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	2.643
PSA	42.24
MR	60.9982
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.36127
PM7_Total_Energy_ev	-2548.07203
PM7_Electronic_Energy_ev	-15536.65534
PM7_Dipole_Debye	3.59372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.419
PM7_LUMO_Energy_ev	-0.391
PM7_COSMO_Area_square_ang	249.37
PM7_COSMO_Volue_cubic_ang	269.86
PM7_Electron_Affinity_ev	0.391
PM7_Ionization_Energy_ev	9.419
PM7_Energy_Gap_ev	9.028
PM7_Global_Hardness_ev	4.514
PM7_Global_Softness_ev	0.22153300841825432
PM7_Chemical_Potential_ev	-4.905
PM7_Electronigativity_ev	4.905
PM7_Back_Donation_Energy_ev	-1.1285
PM7_Electrophilicity_ev	2.6649340939299955
OPENEYE_Name	~{N}-(2-phenylethyl)furan-2-carboxamide
SMILES	c1ccc(cc1)CCNC(=O)c2ccco2
Canonical_SMILES	O=C(c1ccco1)NCCc1ccccc1
InChI	1/C13H13NO2/c15-13(12-7-4-10-16-12)14-9-8-11-5-2-1-3-6-11/h1-7,10H,8-9H2,(H,14,15)/f/h14H
InChI_3D	1S/C13H13NO2/c15-13(12-7-4-10-16-12)14-9-8-11-5-2-1-3-6-11/h1-7,10H,8-9H2,(H,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,7,12,13,8,9,10,11,14,15,16/E:(2,3)(5,6)/F:m/E:m/rA:29nCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;s10;s9;s12;s11s13;d11;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;/rC:7.2414,3.779,0;7.035,2.8005,0;6.5011,4.4513,0;;6.0785,2.4912,0;5.5447,4.142,0;1.0015,0,0;-.3065,.9518,0;5.3285,3.1604,0;1.3133,.9518,0;2.2648,1.2595,0;4.377,2.8527,0;3.4256,2.545,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;7.7172,3.9328,0;7.4065,2.4659,0;6.6065,4.9401,0;-.2944,-.4041,0;5.9753,2.002,0;5.1746,4.4782,0;1.2949,-.4049,0;-.7821,1.1061,0;4.5309,2.377,0;4.2232,3.3285,0;3.5794,2.0693,0;3.2717,3.0208,0;2.103,2.5724,0;
Duplicates	ChEBI195015
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195015.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195015.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195015.sdf