CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191146_s0 (105007)

Formula C₁₁H₁₅NO

MW 177.25

InChIKey YPKBVWZHVTZSPU-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 2.1446

PSA 29.1

MR 53.6377

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.63799

PM7_Total_Energy_ev -2035.75581

PM7_Electronic_Energy_ev -12062.25124

PM7_Dipole_Debye 3.89797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.603

PM7_LUMO_Energy_ev 0.108

PM7_COSMO_Area_square_ang 226

PM7_COSMO_Volue_cubic_ang 239.79

PM7_Electron_Affinity_ev -0.108

PM7_Ionization_Energy_ev 9.603

PM7_Energy_Gap_ev 9.711

PM7_Global_Hardness_ev 4.8555

PM7_Global_Softness_ev 0.20595201318092884

PM7_Chemical_Potential_ev -4.7475

PM7_Electronigativity_ev 4.7475

PM7_Back_Donation_Energy_ev -1.213875

PM7_Electrophilicity_ev 2.3209511121408712

OPENEYE_Name ~{N}-[(1~{R})-1-methyl-2-phenyl-ethyl]acetamide

SMILES c1ccc(cc1)CC(C)NC(=O)C

Canonical_SMILES C[C@H](Cc1ccccc1)NC(=O)C

InChI 1/C11H15NO/c1-9(12-10(2)13)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H15NO/c1-9(12-10(2)13)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,12,13)/t9-/m1/s1

AuxInfo 1/1/N:9,8,1,2,3,4,5,10,11,7,6,12,13/E:(4,5)(6,7)/F:m/E:m/rA:28cCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s6;s9s10;s7s11;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,4.8764,0;-2.5,4.8764,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;-1,4.0104,0;-1,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,5.3764,0;-2.5,4.3764,0;-3,4.8764,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-1.25,3.5774,0;

Duplicates ChEBI191146_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191146_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191146_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191146_s0.sdf

Formula	C₁₁H₁₅NO
MW	177.25
InChIKey	YPKBVWZHVTZSPU-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	2.1446
PSA	29.1
MR	53.6377
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.63799
PM7_Total_Energy_ev	-2035.75581
PM7_Electronic_Energy_ev	-12062.25124
PM7_Dipole_Debye	3.89797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.603
PM7_LUMO_Energy_ev	0.108
PM7_COSMO_Area_square_ang	226
PM7_COSMO_Volue_cubic_ang	239.79
PM7_Electron_Affinity_ev	-0.108
PM7_Ionization_Energy_ev	9.603
PM7_Energy_Gap_ev	9.711
PM7_Global_Hardness_ev	4.8555
PM7_Global_Softness_ev	0.20595201318092884
PM7_Chemical_Potential_ev	-4.7475
PM7_Electronigativity_ev	4.7475
PM7_Back_Donation_Energy_ev	-1.213875
PM7_Electrophilicity_ev	2.3209511121408712
OPENEYE_Name	~{N}-[(1~{R})-1-methyl-2-phenyl-ethyl]acetamide
SMILES	c1ccc(cc1)CC(C)NC(=O)C
Canonical_SMILES	C[C@H](Cc1ccccc1)NC(=O)C
InChI	1/C11H15NO/c1-9(12-10(2)13)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H15NO/c1-9(12-10(2)13)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,12,13)/t9-/m1/s1
AuxInfo	1/1/N:9,8,1,2,3,4,5,10,11,7,6,12,13/E:(4,5)(6,7)/F:m/E:m/rA:28cCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s6;s9s10;s7s11;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,4.8764,0;-2.5,4.8764,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;-1,4.0104,0;-1,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,5.3764,0;-2.5,4.3764,0;-3,4.8764,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-1.25,3.5774,0;
Duplicates	ChEBI191146_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191146_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191146_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191146_s0.sdf