CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03783 (4068)

Formula C₁₀H₁₃NO₂

MW 179.22

InChIKey CPJSUEIXXCENMM-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 2.1167

PSA 38.33

MR 52.0537

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.85551

PM7_Total_Energy_ev -2180.77731

PM7_Electronic_Energy_ev -11882.73469

PM7_Dipole_Debye 2.34581

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.432

PM7_LUMO_Energy_ev 0.004

PM7_COSMO_Area_square_ang 225.33

PM7_COSMO_Volue_cubic_ang 224.28

PM7_Electron_Affinity_ev -0.004

PM7_Ionization_Energy_ev 8.432

PM7_Energy_Gap_ev 8.436

PM7_Global_Hardness_ev 4.218

PM7_Global_Softness_ev 0.2370791844476055

PM7_Chemical_Potential_ev -4.214

PM7_Electronigativity_ev 4.214

PM7_Back_Donation_Energy_ev -1.0545

PM7_Electrophilicity_ev 2.1050018966334756

OPENEYE_Name ~{N}-(4-ethoxyphenyl)acetamide

SMILES c1cc(ccc1NC(=O)C)OCC

Canonical_SMILES CCOc1ccc(cc1)NC(=O)C

InChI 1/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)

AuxInfo 1/1/N:9,8,10,1,2,3,4,7,5,6,11,12,13/E:(4,5)(6,7)/F:m/E:m/rA:26nCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s9;s5s7;d7;s6s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;-1.7321,-1.75,0;-1.7321,4.0104,0;-.866,3.5104,0;0,-1.75,0;-.866,-3.25,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;.433,-2,0;

Duplicates DB03783

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03783.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03783.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03783.sdf

Formula	C₁₀H₁₃NO₂
MW	179.22
InChIKey	CPJSUEIXXCENMM-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	2.1167
PSA	38.33
MR	52.0537
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.85551
PM7_Total_Energy_ev	-2180.77731
PM7_Electronic_Energy_ev	-11882.73469
PM7_Dipole_Debye	2.34581
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.432
PM7_LUMO_Energy_ev	0.004
PM7_COSMO_Area_square_ang	225.33
PM7_COSMO_Volue_cubic_ang	224.28
PM7_Electron_Affinity_ev	-0.004
PM7_Ionization_Energy_ev	8.432
PM7_Energy_Gap_ev	8.436
PM7_Global_Hardness_ev	4.218
PM7_Global_Softness_ev	0.2370791844476055
PM7_Chemical_Potential_ev	-4.214
PM7_Electronigativity_ev	4.214
PM7_Back_Donation_Energy_ev	-1.0545
PM7_Electrophilicity_ev	2.1050018966334756
OPENEYE_Name	~{N}-(4-ethoxyphenyl)acetamide
SMILES	c1cc(ccc1NC(=O)C)OCC
Canonical_SMILES	CCOc1ccc(cc1)NC(=O)C
InChI	1/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)
AuxInfo	1/1/N:9,8,10,1,2,3,4,7,5,6,11,12,13/E:(4,5)(6,7)/F:m/E:m/rA:26nCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s9;s5s7;d7;s6s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;-1.7321,-1.75,0;-1.7321,4.0104,0;-.866,3.5104,0;0,-1.75,0;-.866,-3.25,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;.433,-2,0;
Duplicates	DB03783
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03783.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03783.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03783.sdf