CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194802 (107986)

Formula C₁₀H₉NO

MW 159.19

InChIKey SLNKACMTMZYMNA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 3.11

PSA 39.16

MR 48.5484

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.67032

PM7_Total_Energy_ev -1830.17081

PM7_Electronic_Energy_ev -9590.38849

PM7_Dipole_Debye 1.90905

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.382

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 194.39

PM7_COSMO_Volue_cubic_ang 194.29

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 8.382

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -4.3625

PM7_Electronigativity_ev 4.3625

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 2.367384780445329

OPENEYE_Name 3-(2-furyl)aniline

SMILES c1cc(cc(c1)N)c2ccco2

Canonical_SMILES Nc1cccc(c1)c1ccco1

InChI 1/C10H9NO/c11-9-4-1-3-8(7-9)10-5-2-6-12-10/h1-7H,11H2

InChI_3D 1S/C10H9NO/c11-9-4-1-3-8(7-9)10-5-2-6-12-10/h1-7H,11H2

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,9,10,11,12/rA:21nCCCCCCCCCCNOHHHHHHHHH/rB:;d1;s1;s2;;d2;s3d6;d4s6;d5s8;s9;s7s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;/rC:3.4257,2.5489,0;;2.4755,2.2371,0;4.1727,1.8763,0;1.0015,0,0;3.0118,.5869,0;-.3065,.9518,0;2.2648,1.2595,0;3.9696,.8919,0;1.3133,.9518,0;4.7128,.2228,0;.5008,1.5426,0;3.5289,3.0381,0;-.2944,-.4041,0;2.1039,2.5716,0;4.6478,2.0323,0;1.2949,-.4049,0;2.9065,.0981,0;-.7821,1.1061,0;5.1883,.3774,0;4.6088,-.2663,0;

Duplicates ChEBI194802

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194802.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194802.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194802.sdf

Formula	C₁₀H₉NO
MW	159.19
InChIKey	SLNKACMTMZYMNA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	3.11
PSA	39.16
MR	48.5484
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.67032
PM7_Total_Energy_ev	-1830.17081
PM7_Electronic_Energy_ev	-9590.38849
PM7_Dipole_Debye	1.90905
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.382
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	194.39
PM7_COSMO_Volue_cubic_ang	194.29
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	8.382
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-4.3625
PM7_Electronigativity_ev	4.3625
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	2.367384780445329
OPENEYE_Name	3-(2-furyl)aniline
SMILES	c1cc(cc(c1)N)c2ccco2
Canonical_SMILES	Nc1cccc(c1)c1ccco1
InChI	1/C10H9NO/c11-9-4-1-3-8(7-9)10-5-2-6-12-10/h1-7H,11H2
InChI_3D	1S/C10H9NO/c11-9-4-1-3-8(7-9)10-5-2-6-12-10/h1-7H,11H2
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,9,10,11,12/rA:21nCCCCCCCCCCNOHHHHHHHHH/rB:;d1;s1;s2;;d2;s3d6;d4s6;d5s8;s9;s7s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;/rC:3.4257,2.5489,0;;2.4755,2.2371,0;4.1727,1.8763,0;1.0015,0,0;3.0118,.5869,0;-.3065,.9518,0;2.2648,1.2595,0;3.9696,.8919,0;1.3133,.9518,0;4.7128,.2228,0;.5008,1.5426,0;3.5289,3.0381,0;-.2944,-.4041,0;2.1039,2.5716,0;4.6478,2.0323,0;1.2949,-.4049,0;2.9065,.0981,0;-.7821,1.1061,0;5.1883,.3774,0;4.6088,-.2663,0;
Duplicates	ChEBI194802
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194802.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194802.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194802.sdf