CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194715 (107890)

Formula C₁₀H₁₄N₂O

MW 178.23

InChIKey JCMMVFHXRDNILC-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 3

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 1.4

logP 2.1392

PSA 41.99

MR 52.7107

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.89724

PM7_Total_Energy_ev -2085.55287

PM7_Electronic_Energy_ev -12202.26044

PM7_Dipole_Debye 5.49531

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.565

PM7_LUMO_Energy_ev -0.266

PM7_COSMO_Area_square_ang 221

PM7_COSMO_Volue_cubic_ang 233.43

PM7_Electron_Affinity_ev 0.266

PM7_Ionization_Energy_ev 9.565

PM7_Energy_Gap_ev 9.299

PM7_Global_Hardness_ev 4.6495

PM7_Global_Softness_ev 0.21507688998817076

PM7_Chemical_Potential_ev -4.9155

PM7_Electronigativity_ev 4.9155

PM7_Back_Donation_Energy_ev -1.162375

PM7_Electrophilicity_ev 2.5983589902140016

OPENEYE_Name 2,2-dimethyl-~{N}-(4-pyridyl)propanamide

SMILES c1cnccc1NC(=O)C(C)(C)C

Canonical_SMILES O=C(C(C)(C)C)Nc1ccncc1

InChI 1/C10H14N2O/c1-10(2,3)9(13)12-8-4-6-11-7-5-8/h4-7H,1-3H3,(H,11,12,13)/f/h12H

InChI_3D 1S/C10H14N2O/c1-10(2,3)9(13)12-8-4-6-11-7-5-8/h4-7H,1-3H3,(H,11,12,13)

AuxInfo 1/1/N:7,8,9,1,2,3,4,5,6,10,11,12,13/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:27nCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;;s6s7s8s9;s3d4;s5s6;d6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-1.5,0;1.866,-2.5,0;.866,-3.5,0;-.134,-2.5,0;.866,-2.5,0;0,2.0104,0;0,-1,0;1.7321,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.866,-2,0;1.866,-3,0;2.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;.866,-4,0;-.134,-3,0;-.134,-2,0;-.634,-2.5,0;-.433,-1.25,0;

Duplicates ChEBI194715

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194715.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194715.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194715.sdf

Formula	C₁₀H₁₄N₂O
MW	178.23
InChIKey	JCMMVFHXRDNILC-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	3
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	1.4
logP	2.1392
PSA	41.99
MR	52.7107
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.89724
PM7_Total_Energy_ev	-2085.55287
PM7_Electronic_Energy_ev	-12202.26044
PM7_Dipole_Debye	5.49531
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.565
PM7_LUMO_Energy_ev	-0.266
PM7_COSMO_Area_square_ang	221
PM7_COSMO_Volue_cubic_ang	233.43
PM7_Electron_Affinity_ev	0.266
PM7_Ionization_Energy_ev	9.565
PM7_Energy_Gap_ev	9.299
PM7_Global_Hardness_ev	4.6495
PM7_Global_Softness_ev	0.21507688998817076
PM7_Chemical_Potential_ev	-4.9155
PM7_Electronigativity_ev	4.9155
PM7_Back_Donation_Energy_ev	-1.162375
PM7_Electrophilicity_ev	2.5983589902140016
OPENEYE_Name	2,2-dimethyl-~{N}-(4-pyridyl)propanamide
SMILES	c1cnccc1NC(=O)C(C)(C)C
Canonical_SMILES	O=C(C(C)(C)C)Nc1ccncc1
InChI	1/C10H14N2O/c1-10(2,3)9(13)12-8-4-6-11-7-5-8/h4-7H,1-3H3,(H,11,12,13)/f/h12H
InChI_3D	1S/C10H14N2O/c1-10(2,3)9(13)12-8-4-6-11-7-5-8/h4-7H,1-3H3,(H,11,12,13)
AuxInfo	1/1/N:7,8,9,1,2,3,4,5,6,10,11,12,13/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:27nCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;;s6s7s8s9;s3d4;s5s6;d6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-1.5,0;1.866,-2.5,0;.866,-3.5,0;-.134,-2.5,0;.866,-2.5,0;0,2.0104,0;0,-1,0;1.7321,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.866,-2,0;1.866,-3,0;2.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;.866,-4,0;-.134,-3,0;-.134,-2,0;-.634,-2.5,0;-.433,-1.25,0;
Duplicates	ChEBI194715
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194715.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194715.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194715.sdf