CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08767 (8397)

Formula C₉H₁₁NO₂

MW 165.19

InChIKey OLKQIWCQICCYQS-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 1.4233

PSA 52.32

MR 45.6144

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.89836

PM7_Total_Energy_ev -2030.89937

PM7_Electronic_Energy_ev -10551.45378

PM7_Dipole_Debye 3.67821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.107

PM7_LUMO_Energy_ev -0.114

PM7_COSMO_Area_square_ang 203.37

PM7_COSMO_Volue_cubic_ang 207.26

PM7_Electron_Affinity_ev 0.114

PM7_Ionization_Energy_ev 9.107

PM7_Energy_Gap_ev 8.993

PM7_Global_Hardness_ev 4.4965

PM7_Global_Softness_ev 0.2223951962637607

PM7_Chemical_Potential_ev -4.6105

PM7_Electronigativity_ev 4.6105

PM7_Back_Donation_Energy_ev -1.124125

PM7_Electrophilicity_ev 2.363695123985322

OPENEYE_Name 2-(4-methoxyphenyl)acetamide

SMILES c1cc(ccc1CC(=O)N)OC

Canonical_SMILES COc1ccc(cc1)CC(=O)N

InChI 1/C9H11NO2/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)/f/h10H2

InChI_3D 1S/C9H11NO2/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)

AuxInfo 1/1/N:8,1,2,3,4,9,5,6,7,10,11,12/E:(2,3)(4,5)/F:m/E:m/rA:23nCCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7;s7;d7;s6s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;-.866,3.5104,0;0,-1,0;.866,-2.5,0;-.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;1.299,-2.25,0;.866,-3,0;

Duplicates DB08767

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08767.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08767.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08767.sdf

Formula	C₉H₁₁NO₂
MW	165.19
InChIKey	OLKQIWCQICCYQS-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	1.4233
PSA	52.32
MR	45.6144
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.89836
PM7_Total_Energy_ev	-2030.89937
PM7_Electronic_Energy_ev	-10551.45378
PM7_Dipole_Debye	3.67821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.107
PM7_LUMO_Energy_ev	-0.114
PM7_COSMO_Area_square_ang	203.37
PM7_COSMO_Volue_cubic_ang	207.26
PM7_Electron_Affinity_ev	0.114
PM7_Ionization_Energy_ev	9.107
PM7_Energy_Gap_ev	8.993
PM7_Global_Hardness_ev	4.4965
PM7_Global_Softness_ev	0.2223951962637607
PM7_Chemical_Potential_ev	-4.6105
PM7_Electronigativity_ev	4.6105
PM7_Back_Donation_Energy_ev	-1.124125
PM7_Electrophilicity_ev	2.363695123985322
OPENEYE_Name	2-(4-methoxyphenyl)acetamide
SMILES	c1cc(ccc1CC(=O)N)OC
Canonical_SMILES	COc1ccc(cc1)CC(=O)N
InChI	1/C9H11NO2/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)/f/h10H2
InChI_3D	1S/C9H11NO2/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)
AuxInfo	1/1/N:8,1,2,3,4,9,5,6,7,10,11,12/E:(2,3)(4,5)/F:m/E:m/rA:23nCCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7;s7;d7;s6s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;-.866,3.5104,0;0,-1,0;.866,-2.5,0;-.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;1.299,-2.25,0;.866,-3,0;
Duplicates	DB08767
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08767.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08767.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08767.sdf