CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13278_s0 (11012)

Formula C₁₂H₁₇NO₃

MW 223.27

InChIKey LIAWQASKBFCRNR-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 1.8677

PSA 58.56

MR 62.8295

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.07163

PM7_Total_Energy_ev -2776.04029

PM7_Electronic_Energy_ev -16855.13485

PM7_Dipole_Debye 3.04506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.254

PM7_LUMO_Energy_ev 0.155

PM7_COSMO_Area_square_ang 269.56

PM7_COSMO_Volue_cubic_ang 278.33

PM7_Electron_Affinity_ev -0.155

PM7_Ionization_Energy_ev 8.254

PM7_Energy_Gap_ev 8.409

PM7_Global_Hardness_ev 4.2045

PM7_Global_Softness_ev 0.23784040908550363

PM7_Chemical_Potential_ev -4.0495

PM7_Electronigativity_ev 4.0495

PM7_Back_Donation_Energy_ev -1.051125

PM7_Electrophilicity_ev 1.9501070579141395

OPENEYE_Name (3~{R})-~{N}-(4-ethoxyphenyl)-3-hydroxy-butanamide

SMILES c1cc(ccc1NC(=O)CC(C)O)OCC

Canonical_SMILES CCOc1ccc(cc1)NC(=O)C[C@H](O)C

InChI 1/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)/f/h13H

InChI_3D 1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)/t9-/m1/s1

AuxInfo 1/1/N:8,9,11,1,2,3,4,10,12,5,6,7,13,15,14,16/E:(4,5)(6,7)/F:m/E:m/rA:33cCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s8;s9s10;s5s7;d7;s12;s6s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;-1.7321,4.0104,0;.866,-4.5,0;.866,-2.5,0;-.866,3.5104,0;.866,-3.5,0;0,-1,0;1.7321,-1,0;1.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;1.366,-4.5,0;.366,-4.5,0;.866,-5,0;1.366,-2.5,0;.366,-2.5,0;-.616,3.9434,0;-1.116,3.0774,0;.366,-3.5,0;-.433,-1.25,0;2.116,-3.067,0;

Duplicates DB13278_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13278_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13278_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13278_s0.sdf

Formula	C₁₂H₁₇NO₃
MW	223.27
InChIKey	LIAWQASKBFCRNR-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	1.8677
PSA	58.56
MR	62.8295
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.07163
PM7_Total_Energy_ev	-2776.04029
PM7_Electronic_Energy_ev	-16855.13485
PM7_Dipole_Debye	3.04506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.254
PM7_LUMO_Energy_ev	0.155
PM7_COSMO_Area_square_ang	269.56
PM7_COSMO_Volue_cubic_ang	278.33
PM7_Electron_Affinity_ev	-0.155
PM7_Ionization_Energy_ev	8.254
PM7_Energy_Gap_ev	8.409
PM7_Global_Hardness_ev	4.2045
PM7_Global_Softness_ev	0.23784040908550363
PM7_Chemical_Potential_ev	-4.0495
PM7_Electronigativity_ev	4.0495
PM7_Back_Donation_Energy_ev	-1.051125
PM7_Electrophilicity_ev	1.9501070579141395
OPENEYE_Name	(3~{R})-~{N}-(4-ethoxyphenyl)-3-hydroxy-butanamide
SMILES	c1cc(ccc1NC(=O)CC(C)O)OCC
Canonical_SMILES	CCOc1ccc(cc1)NC(=O)C[C@H](O)C
InChI	1/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)/f/h13H
InChI_3D	1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)/t9-/m1/s1
AuxInfo	1/1/N:8,9,11,1,2,3,4,10,12,5,6,7,13,15,14,16/E:(4,5)(6,7)/F:m/E:m/rA:33cCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s8;s9s10;s5s7;d7;s12;s6s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;-1.7321,4.0104,0;.866,-4.5,0;.866,-2.5,0;-.866,3.5104,0;.866,-3.5,0;0,-1,0;1.7321,-1,0;1.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;1.366,-4.5,0;.366,-4.5,0;.866,-5,0;1.366,-2.5,0;.366,-2.5,0;-.616,3.9434,0;-1.116,3.0774,0;.366,-3.5,0;-.433,-1.25,0;2.116,-3.067,0;
Duplicates	DB13278_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13278_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13278_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13278_s0.sdf