CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194985 (108183)

Formula C₇H₈N₂O

MW 136.15

InChIKey JVYIBLHBCPSTKF-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 1.113

PSA 41.99

MR 38.5497

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.11399

PM7_Total_Energy_ev -1635.53949

PM7_Electronic_Energy_ev -7738.60818

PM7_Dipole_Debye 6.22643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.34

PM7_LUMO_Energy_ev -0.415

PM7_COSMO_Area_square_ang 171.51

PM7_COSMO_Volue_cubic_ang 165.8

PM7_Electron_Affinity_ev 0.415

PM7_Ionization_Energy_ev 9.34

PM7_Energy_Gap_ev 8.925

PM7_Global_Hardness_ev 4.4625

PM7_Global_Softness_ev 0.22408963585434175

PM7_Chemical_Potential_ev -4.8775

PM7_Electronigativity_ev 4.8775

PM7_Back_Donation_Energy_ev -1.115625

PM7_Electrophilicity_ev 2.665546918767507

OPENEYE_Name ~{N}-(3-pyridyl)acetamide

SMILES c1cc(cnc1)NC(=O)C

Canonical_SMILES CC(=O)Nc1cccnc1

InChI 1/C7H8N2O/c1-6(10)9-7-3-2-4-8-5-7/h2-5H,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C7H8N2O/c1-6(10)9-7-3-2-4-8-5-7/h2-5H,1H3,(H,9,10)

AuxInfo 1/1/N:7,1,2,3,4,6,5,8,9,10/F:m/rA:18nCCCCCCCNNOHHHHHHHH/rB:d1;s1;;s2d4;;s6;d3s4;s5s6;d6;s1;s2;s3;s4;s7;s7;s7;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7313,-1.0038,0;.8646,-1.5025,0;0,2.0104,0;1.7328,-.0038,0;2.5966,-1.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;2.1662,.2456,0;

Duplicates ChEBI194985

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194985.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194985.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194985.sdf

Formula	C₇H₈N₂O
MW	136.15
InChIKey	JVYIBLHBCPSTKF-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	1.113
PSA	41.99
MR	38.5497
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.11399
PM7_Total_Energy_ev	-1635.53949
PM7_Electronic_Energy_ev	-7738.60818
PM7_Dipole_Debye	6.22643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.34
PM7_LUMO_Energy_ev	-0.415
PM7_COSMO_Area_square_ang	171.51
PM7_COSMO_Volue_cubic_ang	165.8
PM7_Electron_Affinity_ev	0.415
PM7_Ionization_Energy_ev	9.34
PM7_Energy_Gap_ev	8.925
PM7_Global_Hardness_ev	4.4625
PM7_Global_Softness_ev	0.22408963585434175
PM7_Chemical_Potential_ev	-4.8775
PM7_Electronigativity_ev	4.8775
PM7_Back_Donation_Energy_ev	-1.115625
PM7_Electrophilicity_ev	2.665546918767507
OPENEYE_Name	~{N}-(3-pyridyl)acetamide
SMILES	c1cc(cnc1)NC(=O)C
Canonical_SMILES	CC(=O)Nc1cccnc1
InChI	1/C7H8N2O/c1-6(10)9-7-3-2-4-8-5-7/h2-5H,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C7H8N2O/c1-6(10)9-7-3-2-4-8-5-7/h2-5H,1H3,(H,9,10)
AuxInfo	1/1/N:7,1,2,3,4,6,5,8,9,10/F:m/rA:18nCCCCCCCNNOHHHHHHHH/rB:d1;s1;;s2d4;;s6;d3s4;s5s6;d6;s1;s2;s3;s4;s7;s7;s7;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7313,-1.0038,0;.8646,-1.5025,0;0,2.0104,0;1.7328,-.0038,0;2.5966,-1.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;2.1662,.2456,0;
Duplicates	ChEBI194985
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194985.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194985.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194985.sdf