CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194987 (108186)

Formula C₁₁H₁₆N₂O

MW 192.26

InChIKey MRNDZGBBVKUGJY-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 2.5312

PSA 41.13

MR 59.8334

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.12407

PM7_Total_Energy_ev -2235.58544

PM7_Electronic_Energy_ev -13575.903

PM7_Dipole_Debye 1.34502

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.889

PM7_LUMO_Energy_ev 0.396

PM7_COSMO_Area_square_ang 243.43

PM7_COSMO_Volue_cubic_ang 249.41

PM7_Electron_Affinity_ev -0.396

PM7_Ionization_Energy_ev 7.889

PM7_Energy_Gap_ev 8.285

PM7_Global_Hardness_ev 4.1425

PM7_Global_Softness_ev 0.24140012070006034

PM7_Chemical_Potential_ev -3.7465

PM7_Electronigativity_ev 3.7465

PM7_Back_Donation_Energy_ev -1.035625

PM7_Electrophilicity_ev 1.6941777006638503

OPENEYE_Name ~{N}-[3-(ethylamino)-4-methyl-phenyl]acetamide

SMILES c1cc(cc(c1C)NCC)NC(=O)C

Canonical_SMILES CCNc1cc(ccc1C)NC(=O)C

InChI 1/C11H16N2O/c1-4-12-11-7-10(13-9(3)14)6-5-8(11)2/h5-7,12H,4H2,1-3H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H16N2O/c1-4-12-11-7-10(13-9(3)14)6-5-8(11)2/h5-7,12H,4H2,1-3H3,(H,13,14)

AuxInfo 1/1/N:10,8,9,11,1,2,3,4,7,5,6,13,12,14/F:m/rA:30nCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4;s7;;s10;s5s7;s6s11;d7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3803,-1.3797,0;-1.735,2.0001,0;3.2456,-1.881,0;1.7321,4.0104,0;.866,3.5104,0;2.3818,-.3797,0;0,3.0104,0;1.5136,-1.8784,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;3.4963,-1.4483,0;2.995,-2.3136,0;3.6783,-2.1316,0;1.9821,3.5774,0;1.4821,4.4434,0;2.1651,4.2604,0;1.116,3.0774,0;.616,3.9434,0;2.8151,-.1303,0;-.433,3.2604,0;

Duplicates ChEBI194987

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194987.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194987.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194987.sdf

Formula	C₁₁H₁₆N₂O
MW	192.26
InChIKey	MRNDZGBBVKUGJY-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	2.5312
PSA	41.13
MR	59.8334
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.12407
PM7_Total_Energy_ev	-2235.58544
PM7_Electronic_Energy_ev	-13575.903
PM7_Dipole_Debye	1.34502
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.889
PM7_LUMO_Energy_ev	0.396
PM7_COSMO_Area_square_ang	243.43
PM7_COSMO_Volue_cubic_ang	249.41
PM7_Electron_Affinity_ev	-0.396
PM7_Ionization_Energy_ev	7.889
PM7_Energy_Gap_ev	8.285
PM7_Global_Hardness_ev	4.1425
PM7_Global_Softness_ev	0.24140012070006034
PM7_Chemical_Potential_ev	-3.7465
PM7_Electronigativity_ev	3.7465
PM7_Back_Donation_Energy_ev	-1.035625
PM7_Electrophilicity_ev	1.6941777006638503
OPENEYE_Name	~{N}-[3-(ethylamino)-4-methyl-phenyl]acetamide
SMILES	c1cc(cc(c1C)NCC)NC(=O)C
Canonical_SMILES	CCNc1cc(ccc1C)NC(=O)C
InChI	1/C11H16N2O/c1-4-12-11-7-10(13-9(3)14)6-5-8(11)2/h5-7,12H,4H2,1-3H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H16N2O/c1-4-12-11-7-10(13-9(3)14)6-5-8(11)2/h5-7,12H,4H2,1-3H3,(H,13,14)
AuxInfo	1/1/N:10,8,9,11,1,2,3,4,7,5,6,13,12,14/F:m/rA:30nCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4;s7;;s10;s5s7;s6s11;d7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3803,-1.3797,0;-1.735,2.0001,0;3.2456,-1.881,0;1.7321,4.0104,0;.866,3.5104,0;2.3818,-.3797,0;0,3.0104,0;1.5136,-1.8784,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;3.4963,-1.4483,0;2.995,-2.3136,0;3.6783,-2.1316,0;1.9821,3.5774,0;1.4821,4.4434,0;2.1651,4.2604,0;1.116,3.0774,0;.616,3.9434,0;2.8151,-.1303,0;-.433,3.2604,0;
Duplicates	ChEBI194987
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194987.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194987.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194987.sdf