CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194264 (107532)

Formula C₁₄H₈N₂O₂S

MW 268.29

InChIKey QIJGSXWHQIOUEW-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.23508

PSA 98.03

MR 72.7927

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.05617

PM7_Total_Energy_ev -2964.96824

PM7_Electronic_Energy_ev -18450.87559

PM7_Dipole_Debye 8.97457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.378

PM7_LUMO_Energy_ev -1.825

PM7_COSMO_Area_square_ang 275.27

PM7_COSMO_Volue_cubic_ang 297.03

PM7_Electron_Affinity_ev 1.825

PM7_Ionization_Energy_ev 9.378

PM7_Energy_Gap_ev 7.553

PM7_Global_Hardness_ev 3.7765

PM7_Global_Softness_ev 0.26479544551833706

PM7_Chemical_Potential_ev -5.6015

PM7_Electronigativity_ev 5.6015

PM7_Back_Donation_Energy_ev -0.944125

PM7_Electrophilicity_ev 4.154217165364756

OPENEYE_Name 4-(2-furyl)-2-oxo-6-(2-thienyl)-1~{H}-pyridine-3-carbonitrile

SMILES C(#N)c1c(cc([nH]c1=O)c2cccs2)c3ccco3

Canonical_SMILES N#Cc1c(=O)[nH]c(cc1c1ccco1)c1cccs1

InChI 1/C14H8N2O2S/c15-8-10-9(12-3-1-5-18-12)7-11(16-14(10)17)13-4-2-6-19-13/h1-7H,(H,16,17)/f/h16H

InChI_3D 1S/C14H8N2O2S/c15-8-10-9(12-3-1-5-18-12)7-11(16-14(10)17)13-4-2-6-19-13/h1-7H,(H,16,17)

AuxInfo 1/1/N:2,3,4,5,6,7,10,1,12,11,13,8,9,14,15,16,17,18,19/F:m/rA:27nCCCCCCCCCCCCCCNNOOSHHHHHHHH/rB:;;s2;s3;d2;d3;d4;d5;;s1;s8s10d11;s9d10;s11;t1;s13s14;d14;s6s8;s7s9;s2;s3;s4;s5;s6;s7;s10;s16;/rC:1.7328,-.0038,0;.5015,-2.5424,0;-3.3226,2.3323,0;.8097,-1.5895,0;-2.6492,1.591,0;-.4984,-2.5412,0;-2.8241,3.1992,0;0,-1,0;-1.735,2.0001,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;-.8121,-1.5913,0;-1.844,2.9988,0;.7955,-2.9469,0;-3.8197,2.2786,0;1.2852,-1.4349,0;-2.7516,1.1016,0;-.7915,-2.9463,0;-3.0296,3.655,0;-1.3001,.2469,0;0,2.5104,0;

Duplicates ChEBI194264

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194264.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194264.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194264.sdf

Formula	C₁₄H₈N₂O₂S
MW	268.29
InChIKey	QIJGSXWHQIOUEW-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.23508
PSA	98.03
MR	72.7927
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.05617
PM7_Total_Energy_ev	-2964.96824
PM7_Electronic_Energy_ev	-18450.87559
PM7_Dipole_Debye	8.97457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.378
PM7_LUMO_Energy_ev	-1.825
PM7_COSMO_Area_square_ang	275.27
PM7_COSMO_Volue_cubic_ang	297.03
PM7_Electron_Affinity_ev	1.825
PM7_Ionization_Energy_ev	9.378
PM7_Energy_Gap_ev	7.553
PM7_Global_Hardness_ev	3.7765
PM7_Global_Softness_ev	0.26479544551833706
PM7_Chemical_Potential_ev	-5.6015
PM7_Electronigativity_ev	5.6015
PM7_Back_Donation_Energy_ev	-0.944125
PM7_Electrophilicity_ev	4.154217165364756
OPENEYE_Name	4-(2-furyl)-2-oxo-6-(2-thienyl)-1~{H}-pyridine-3-carbonitrile
SMILES	C(#N)c1c(cc([nH]c1=O)c2cccs2)c3ccco3
Canonical_SMILES	N#Cc1c(=O)[nH]c(cc1c1ccco1)c1cccs1
InChI	1/C14H8N2O2S/c15-8-10-9(12-3-1-5-18-12)7-11(16-14(10)17)13-4-2-6-19-13/h1-7H,(H,16,17)/f/h16H
InChI_3D	1S/C14H8N2O2S/c15-8-10-9(12-3-1-5-18-12)7-11(16-14(10)17)13-4-2-6-19-13/h1-7H,(H,16,17)
AuxInfo	1/1/N:2,3,4,5,6,7,10,1,12,11,13,8,9,14,15,16,17,18,19/F:m/rA:27nCCCCCCCCCCCCCCNNOOSHHHHHHHH/rB:;;s2;s3;d2;d3;d4;d5;;s1;s8s10d11;s9d10;s11;t1;s13s14;d14;s6s8;s7s9;s2;s3;s4;s5;s6;s7;s10;s16;/rC:1.7328,-.0038,0;.5015,-2.5424,0;-3.3226,2.3323,0;.8097,-1.5895,0;-2.6492,1.591,0;-.4984,-2.5412,0;-2.8241,3.1992,0;0,-1,0;-1.735,2.0001,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;-.8121,-1.5913,0;-1.844,2.9988,0;.7955,-2.9469,0;-3.8197,2.2786,0;1.2852,-1.4349,0;-2.7516,1.1016,0;-.7915,-2.9463,0;-3.0296,3.655,0;-1.3001,.2469,0;0,2.5104,0;
Duplicates	ChEBI194264
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194264.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194264.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194264.sdf