CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183325 (98139)

Formula C₈H₈N₂O₂

MW 164.16

InChIKey NICPABBXIAAASM-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 3

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 -0.17

logP 1.20038

PSA 66.03

MR 40.8457

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.53278

PM7_Total_Energy_ev -2052.27735

PM7_Electronic_Energy_ev -10020.21617

PM7_Dipole_Debye 5.2697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.672

PM7_LUMO_Energy_ev -0.088

PM7_COSMO_Area_square_ang 204.16

PM7_COSMO_Volue_cubic_ang 198.3

PM7_Electron_Affinity_ev 0.088

PM7_Ionization_Energy_ev 9.672

PM7_Energy_Gap_ev 9.584

PM7_Global_Hardness_ev 4.792

PM7_Global_Softness_ev 0.20868113522537562

PM7_Chemical_Potential_ev -4.88

PM7_Electronigativity_ev 4.88

PM7_Back_Donation_Energy_ev -1.198

PM7_Electrophilicity_ev 2.4848080133555928

OPENEYE_Name 2-cyano-~{N}-(2-furylmethyl)acetamide

SMILES C(#N)CC(=O)NCc1ccco1

Canonical_SMILES N#CCC(=O)NCc1ccco1

InChI 1/C8H8N2O2/c9-4-3-8(11)10-6-7-2-1-5-12-7/h1-2,5H,3,6H2,(H,10,11)/f/h10H

InChI_3D 1S/C8H8N2O2/c9-4-3-8(11)10-6-7-2-1-5-12-7/h1-2,5H,3,6H2,(H,10,11)

AuxInfo 1/1/N:2,3,7,1,4,8,5,6,9,10,11,12/F:m/rA:20nCCCCCCCCNNOOHHHHHHHH/rB:;s2;d2;d3;;s1s6;s5;t1;s6s8;d6;s4s5;s2;s3;s4;s7;s7;s8;s8;s10;/rC:5.3285,3.1604,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.4256,2.545,0;4.377,2.8527,0;2.2648,1.2595,0;6.28,3.4681,0;3.2163,1.5672,0;2.6834,3.2152,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;4.5309,2.377,0;4.2232,3.3285,0;2.1109,1.7352,0;2.4186,.7837,0;3.5874,1.2321,0;

Duplicates ChEBI183325

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183325.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183325.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183325.sdf

Formula	C₈H₈N₂O₂
MW	164.16
InChIKey	NICPABBXIAAASM-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	3
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	-0.17
logP	1.20038
PSA	66.03
MR	40.8457
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.53278
PM7_Total_Energy_ev	-2052.27735
PM7_Electronic_Energy_ev	-10020.21617
PM7_Dipole_Debye	5.2697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.672
PM7_LUMO_Energy_ev	-0.088
PM7_COSMO_Area_square_ang	204.16
PM7_COSMO_Volue_cubic_ang	198.3
PM7_Electron_Affinity_ev	0.088
PM7_Ionization_Energy_ev	9.672
PM7_Energy_Gap_ev	9.584
PM7_Global_Hardness_ev	4.792
PM7_Global_Softness_ev	0.20868113522537562
PM7_Chemical_Potential_ev	-4.88
PM7_Electronigativity_ev	4.88
PM7_Back_Donation_Energy_ev	-1.198
PM7_Electrophilicity_ev	2.4848080133555928
OPENEYE_Name	2-cyano-~{N}-(2-furylmethyl)acetamide
SMILES	C(#N)CC(=O)NCc1ccco1
Canonical_SMILES	N#CCC(=O)NCc1ccco1
InChI	1/C8H8N2O2/c9-4-3-8(11)10-6-7-2-1-5-12-7/h1-2,5H,3,6H2,(H,10,11)/f/h10H
InChI_3D	1S/C8H8N2O2/c9-4-3-8(11)10-6-7-2-1-5-12-7/h1-2,5H,3,6H2,(H,10,11)
AuxInfo	1/1/N:2,3,7,1,4,8,5,6,9,10,11,12/F:m/rA:20nCCCCCCCCNNOOHHHHHHHH/rB:;s2;d2;d3;;s1s6;s5;t1;s6s8;d6;s4s5;s2;s3;s4;s7;s7;s8;s8;s10;/rC:5.3285,3.1604,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.4256,2.545,0;4.377,2.8527,0;2.2648,1.2595,0;6.28,3.4681,0;3.2163,1.5672,0;2.6834,3.2152,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;4.5309,2.377,0;4.2232,3.3285,0;2.1109,1.7352,0;2.4186,.7837,0;3.5874,1.2321,0;
Duplicates	ChEBI183325
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183325.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183325.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183325.sdf