CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29132 (8599)

Formula C₈H₇NO₂

MW 149.15

InChIKey URNSECGXFRDEDC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 0.669

PSA 46.5

MR 41.593

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.31329

PM7_Total_Energy_ev -1852.50586

PM7_Electronic_Energy_ev -8650.06859

PM7_Dipole_Debye 2.66498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.51

PM7_LUMO_Energy_ev -2.279

PM7_COSMO_Area_square_ang 180.51

PM7_COSMO_Volue_cubic_ang 176.03

PM7_Electron_Affinity_ev 2.279

PM7_Ionization_Energy_ev 10.51

PM7_Energy_Gap_ev 8.231

PM7_Global_Hardness_ev 4.1155

PM7_Global_Softness_ev 0.2429838415745353

PM7_Chemical_Potential_ev -6.3945

PM7_Electronigativity_ev 6.3945

PM7_Back_Donation_Energy_ev -1.028875

PM7_Electrophilicity_ev 4.967759719353663

OPENEYE_Name ~{N}-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide

SMILES C1=CC(=O)C=CC1=NC(=O)C

Canonical_SMILES O=C1C=C/C(=N/C(=O)C)/C=C1

InChI 1/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3

InChI_3D 1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3

AuxInfo 1/0/N:8,1,2,3,4,7,5,6,9,11,10/E:(2,3)(4,5)/rA:18nCCCCCCCCNOOHHHHHHH/rB:;d1;d2;s1s2;s3s4;;s7;d5s7;d6;d7;s1;s2;s3;s4;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;-1.7321,-1.75,0;0,-1.75,0;0,3.0104,0;-.866,-3.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;

Duplicates ChEBI29132

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29132.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29132.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29132.sdf

Formula	C₈H₇NO₂
MW	149.15
InChIKey	URNSECGXFRDEDC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	0.669
PSA	46.5
MR	41.593
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.31329
PM7_Total_Energy_ev	-1852.50586
PM7_Electronic_Energy_ev	-8650.06859
PM7_Dipole_Debye	2.66498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.51
PM7_LUMO_Energy_ev	-2.279
PM7_COSMO_Area_square_ang	180.51
PM7_COSMO_Volue_cubic_ang	176.03
PM7_Electron_Affinity_ev	2.279
PM7_Ionization_Energy_ev	10.51
PM7_Energy_Gap_ev	8.231
PM7_Global_Hardness_ev	4.1155
PM7_Global_Softness_ev	0.2429838415745353
PM7_Chemical_Potential_ev	-6.3945
PM7_Electronigativity_ev	6.3945
PM7_Back_Donation_Energy_ev	-1.028875
PM7_Electrophilicity_ev	4.967759719353663
OPENEYE_Name	~{N}-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
SMILES	C1=CC(=O)C=CC1=NC(=O)C
Canonical_SMILES	O=C1C=C/C(=N/C(=O)C)/C=C1
InChI	1/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3
InChI_3D	1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3
AuxInfo	1/0/N:8,1,2,3,4,7,5,6,9,11,10/E:(2,3)(4,5)/rA:18nCCCCCCCCNOOHHHHHHH/rB:;d1;d2;s1s2;s3s4;;s7;d5s7;d6;d7;s1;s2;s3;s4;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;-1.7321,-1.75,0;0,-1.75,0;0,3.0104,0;-.866,-3.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;
Duplicates	ChEBI29132
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29132.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29132.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29132.sdf