CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18177 (6877)

Formula C₁₀H₁₃NO

MW 163.22

InChIKey MODKMHXGCGKTLE-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

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 1.46

logP 1.7561

PSA 29.1

MR 48.8307

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.2223

PM7_Total_Energy_ev -1885.7523

PM7_Electronic_Energy_ev -10479.1542

PM7_Dipole_Debye 3.71553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.5

PM7_LUMO_Energy_ev 0.134

PM7_COSMO_Area_square_ang 208.83

PM7_COSMO_Volue_cubic_ang 219.9

PM7_Electron_Affinity_ev -0.134

PM7_Ionization_Energy_ev 9.5

PM7_Energy_Gap_ev 9.634

PM7_Global_Hardness_ev 4.817

PM7_Global_Softness_ev 0.2075980900975711

PM7_Chemical_Potential_ev -4.683

PM7_Electronigativity_ev 4.683

PM7_Back_Donation_Energy_ev -1.20425

PM7_Electrophilicity_ev 2.276363815652896

OPENEYE_Name ~{N}-(2-phenylethyl)acetamide

SMILES c1ccc(cc1)CCNC(=O)C

Canonical_SMILES CC(=O)NCCc1ccccc1

InChI 1/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)

AuxInfo 1/1/N:8,1,2,3,4,5,9,10,7,6,11,12/E:(3,4)(5,6)/F:m/E:m/rA:25nCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;s9;s7s10;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5,3.8764,0;-3.5,3.8764,0;0,3.0104,0;-1,3.0104,0;-2,3.0104,0;-2,4.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5,4.3764,0;-3.5,3.3764,0;-4,3.8764,0;0,3.5104,0;.5,3.0104,0;-1,3.5104,0;-1,2.5104,0;-2.25,2.5774,0;

Duplicates ChEBI18177

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18177.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18177.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18177.sdf

Formula	C₁₀H₁₃NO
MW	163.22
InChIKey	MODKMHXGCGKTLE-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
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	1.46
logP	1.7561
PSA	29.1
MR	48.8307
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.2223
PM7_Total_Energy_ev	-1885.7523
PM7_Electronic_Energy_ev	-10479.1542
PM7_Dipole_Debye	3.71553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.5
PM7_LUMO_Energy_ev	0.134
PM7_COSMO_Area_square_ang	208.83
PM7_COSMO_Volue_cubic_ang	219.9
PM7_Electron_Affinity_ev	-0.134
PM7_Ionization_Energy_ev	9.5
PM7_Energy_Gap_ev	9.634
PM7_Global_Hardness_ev	4.817
PM7_Global_Softness_ev	0.2075980900975711
PM7_Chemical_Potential_ev	-4.683
PM7_Electronigativity_ev	4.683
PM7_Back_Donation_Energy_ev	-1.20425
PM7_Electrophilicity_ev	2.276363815652896
OPENEYE_Name	~{N}-(2-phenylethyl)acetamide
SMILES	c1ccc(cc1)CCNC(=O)C
Canonical_SMILES	CC(=O)NCCc1ccccc1
InChI	1/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)
AuxInfo	1/1/N:8,1,2,3,4,5,9,10,7,6,11,12/E:(3,4)(5,6)/F:m/E:m/rA:25nCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;s9;s7s10;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5,3.8764,0;-3.5,3.8764,0;0,3.0104,0;-1,3.0104,0;-2,3.0104,0;-2,4.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5,4.3764,0;-3.5,3.3764,0;-4,3.8764,0;0,3.5104,0;.5,3.0104,0;-1,3.5104,0;-1,2.5104,0;-2.25,2.5774,0;
Duplicates	ChEBI18177
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18177.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18177.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18177.sdf