CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00316 (288)

Formula C₈H₉NO₂

MW 151.16

InChIKey RZVAJINKPMORJF-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP 1.4236

PSA 49.33

MR 42.7777

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.29528

PM7_Total_Energy_ev -1881.23495

PM7_Electronic_Energy_ev -9124.7862

PM7_Dipole_Debye 2.77246

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.664

PM7_LUMO_Energy_ev -0.185

PM7_COSMO_Area_square_ang 185.46

PM7_COSMO_Volue_cubic_ang 181.37

PM7_Electron_Affinity_ev 0.185

PM7_Ionization_Energy_ev 8.664

PM7_Energy_Gap_ev 8.479

PM7_Global_Hardness_ev 4.2395

PM7_Global_Softness_ev 0.23587687227267368

PM7_Chemical_Potential_ev -4.4245

PM7_Electronigativity_ev 4.4245

PM7_Back_Donation_Energy_ev -1.059875

PM7_Electrophilicity_ev 2.308786442976766

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

SMILES c1cc(ccc1NC(=O)C)O

Canonical_SMILES CC(=O)Nc1ccc(cc1)O

InChI 1/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)

AuxInfo 1/1/N:8,1,2,3,4,7,5,6,9,10,11/E:(2,3)(4,5)/F:m/E:m/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5s7;d7;s6;s1;s2;s3;s4;s8;s8;s8;s9;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;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;.433,-2,0;-.433,3.2604,0;

Duplicates DB00316

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00316.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00316.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00316.sdf

Formula	C₈H₉NO₂
MW	151.16
InChIKey	RZVAJINKPMORJF-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	1.4236
PSA	49.33
MR	42.7777
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.29528
PM7_Total_Energy_ev	-1881.23495
PM7_Electronic_Energy_ev	-9124.7862
PM7_Dipole_Debye	2.77246
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.664
PM7_LUMO_Energy_ev	-0.185
PM7_COSMO_Area_square_ang	185.46
PM7_COSMO_Volue_cubic_ang	181.37
PM7_Electron_Affinity_ev	0.185
PM7_Ionization_Energy_ev	8.664
PM7_Energy_Gap_ev	8.479
PM7_Global_Hardness_ev	4.2395
PM7_Global_Softness_ev	0.23587687227267368
PM7_Chemical_Potential_ev	-4.4245
PM7_Electronigativity_ev	4.4245
PM7_Back_Donation_Energy_ev	-1.059875
PM7_Electrophilicity_ev	2.308786442976766
OPENEYE_Name	~{N}-(4-hydroxyphenyl)acetamide
SMILES	c1cc(ccc1NC(=O)C)O
Canonical_SMILES	CC(=O)Nc1ccc(cc1)O
InChI	1/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
AuxInfo	1/1/N:8,1,2,3,4,7,5,6,9,10,11/E:(2,3)(4,5)/F:m/E:m/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5s7;d7;s6;s1;s2;s3;s4;s8;s8;s8;s9;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;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;.433,-2,0;-.433,3.2604,0;
Duplicates	DB00316
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00316.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00316.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00316.sdf