CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01056_s0_p0 (1231)

Formula C₁₁H₁₆N₂O

MW 192.26

InChIKey BUJAGSGYPOAWEI-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 2.3624

PSA 55.12

MR 58.2011

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.59678

PM7_Total_Energy_ev -2235.34122

PM7_Electronic_Energy_ev -13957.05812

PM7_Dipole_Debye 3.16952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev 0.015

PM7_COSMO_Area_square_ang 234.34

PM7_COSMO_Volue_cubic_ang 254.71

PM7_Electron_Affinity_ev -0.015

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 8.871

PM7_Global_Hardness_ev 4.4355

PM7_Global_Softness_ev 0.2254537256228159

PM7_Chemical_Potential_ev -4.4205

PM7_Electronigativity_ev 4.4205

PM7_Back_Donation_Energy_ev -1.108875

PM7_Electrophilicity_ev 2.2027753635441325

OPENEYE_Name (2~{S})-2-amino-~{N}-(2,6-dimethylphenyl)propanamide

SMILES c1cc(c(c(c1)C)NC(=O)C(C)N)C

Canonical_SMILES C[C@@H](C(=O)Nc1c(C)cccc1C)N

InChI 1/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)/t9-/m0/s1

AuxInfo 1/1/N:8,9,10,1,2,3,4,5,11,6,7,12,13,14/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:30cCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s5;;s7s10;s11;s6s7;d7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;-1.735,2.0001,0;2.3856,2.3732,0;1.866,5.2604,0;.866,5.2604,0;.866,6.2604,0;0,3.7604,0;1.7321,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1.866,4.7604,0;1.866,5.7604,0;2.366,5.2604,0;.366,5.2604,0;1.299,6.5104,0;.433,6.5104,0;-.433,4.0104,0;

Duplicates DB01056_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01056_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01056_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01056_s0_p0.sdf

Formula	C₁₁H₁₆N₂O
MW	192.26
InChIKey	BUJAGSGYPOAWEI-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	2.3624
PSA	55.12
MR	58.2011
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.59678
PM7_Total_Energy_ev	-2235.34122
PM7_Electronic_Energy_ev	-13957.05812
PM7_Dipole_Debye	3.16952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	0.015
PM7_COSMO_Area_square_ang	234.34
PM7_COSMO_Volue_cubic_ang	254.71
PM7_Electron_Affinity_ev	-0.015
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	8.871
PM7_Global_Hardness_ev	4.4355
PM7_Global_Softness_ev	0.2254537256228159
PM7_Chemical_Potential_ev	-4.4205
PM7_Electronigativity_ev	4.4205
PM7_Back_Donation_Energy_ev	-1.108875
PM7_Electrophilicity_ev	2.2027753635441325
OPENEYE_Name	(2~{S})-2-amino-~{N}-(2,6-dimethylphenyl)propanamide
SMILES	c1cc(c(c(c1)C)NC(=O)C(C)N)C
Canonical_SMILES	C[C@@H](C(=O)Nc1c(C)cccc1C)N
InChI	1/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)/t9-/m0/s1
AuxInfo	1/1/N:8,9,10,1,2,3,4,5,11,6,7,12,13,14/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:30cCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s5;;s7s10;s11;s6s7;d7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;-1.735,2.0001,0;2.3856,2.3732,0;1.866,5.2604,0;.866,5.2604,0;.866,6.2604,0;0,3.7604,0;1.7321,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1.866,4.7604,0;1.866,5.7604,0;2.366,5.2604,0;.366,5.2604,0;1.299,6.5104,0;.433,6.5104,0;-.433,4.0104,0;
Duplicates	DB01056_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01056_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01056_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01056_s0_p0.sdf