CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190320_p0 (2532521)

Formula C₁₄H₁₈N₂O

MW 230.31

InChIKey YLWSHEIFCNBEPM-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 2

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 2.66

logP 2.7531

PSA 55.12

MR 70.6251

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.03226

PM7_Total_Energy_ev -2629.37471

PM7_Electronic_Energy_ev -17186.77851

PM7_Dipole_Debye 2.76707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.118

PM7_LUMO_Energy_ev -0.383

PM7_COSMO_Area_square_ang 290.41

PM7_COSMO_Volue_cubic_ang 310.42

PM7_Electron_Affinity_ev 0.383

PM7_Ionization_Energy_ev 9.118

PM7_Energy_Gap_ev 8.735

PM7_Global_Hardness_ev 4.3675

PM7_Global_Softness_ev 0.2289639381797367

PM7_Chemical_Potential_ev -4.7505

PM7_Electronigativity_ev 4.7505

PM7_Back_Donation_Energy_ev -1.091875

PM7_Electrophilicity_ev 2.5835432455638236

OPENEYE_Name (2~{S})-2-amino-~{N}-(3-ethynylphenyl)-4-methyl-pentanamide

SMILES C#Cc1cccc(c1)NC(=O)C(CC(C)C)N

Canonical_SMILES C#Cc1cccc(c1)NC(=O)[C@H](CC(C)C)N

InChI 1/C14H18N2O/c1-4-11-6-5-7-12(9-11)16-14(17)13(15)8-10(2)3/h1,5-7,9-10,13H,8,15H2,2-3H3,(H,16,17)/f/h16H

InChI_3D 1S/C14H18N2O/c1-4-11-6-5-7-12(9-11)16-14(17)13(15)8-10(2)3/h1,5-7,9-10,13H,8,15H2,2-3H3,(H,16,17)/t13-/m0/s1

AuxInfo 1/1/N:1,10,11,2,3,4,5,12,6,14,7,8,13,9,15,16,17/E:(2,3)/F:m/E:m/rA:35cCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s2s4d6;d5s6;;;;;s9s12;s10s11s12;s13;s8s9;d9;s1;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s15;s15;s16;/rC:2.5981,-.505,0;1.7328,-.0038,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;-1.866,6.5104,0;-.866,7.5104,0;-.866,5.5104,0;-.866,4.5104,0;-.866,6.5104,0;-1.866,4.5104,0;0,3.0104,0;-1.7321,3.0104,0;3.0307,-.7556,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.866,6.0104,0;-2.366,6.5104,0;-1.866,7.0104,0;-1.366,7.5104,0;-.366,7.5104,0;-.866,8.0104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,4.5104,0;-.366,6.5104,0;-2.116,4.0774,0;-2.116,4.9434,0;.433,3.2604,0;

Duplicates CHEMBL5190320_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190320_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190320_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190320_p0.sdf

Formula	C₁₄H₁₈N₂O
MW	230.31
InChIKey	YLWSHEIFCNBEPM-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	2
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	2.66
logP	2.7531
PSA	55.12
MR	70.6251
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.03226
PM7_Total_Energy_ev	-2629.37471
PM7_Electronic_Energy_ev	-17186.77851
PM7_Dipole_Debye	2.76707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.118
PM7_LUMO_Energy_ev	-0.383
PM7_COSMO_Area_square_ang	290.41
PM7_COSMO_Volue_cubic_ang	310.42
PM7_Electron_Affinity_ev	0.383
PM7_Ionization_Energy_ev	9.118
PM7_Energy_Gap_ev	8.735
PM7_Global_Hardness_ev	4.3675
PM7_Global_Softness_ev	0.2289639381797367
PM7_Chemical_Potential_ev	-4.7505
PM7_Electronigativity_ev	4.7505
PM7_Back_Donation_Energy_ev	-1.091875
PM7_Electrophilicity_ev	2.5835432455638236
OPENEYE_Name	(2~{S})-2-amino-~{N}-(3-ethynylphenyl)-4-methyl-pentanamide
SMILES	C#Cc1cccc(c1)NC(=O)C(CC(C)C)N
Canonical_SMILES	C#Cc1cccc(c1)NC(=O)[C@H](CC(C)C)N
InChI	1/C14H18N2O/c1-4-11-6-5-7-12(9-11)16-14(17)13(15)8-10(2)3/h1,5-7,9-10,13H,8,15H2,2-3H3,(H,16,17)/f/h16H
InChI_3D	1S/C14H18N2O/c1-4-11-6-5-7-12(9-11)16-14(17)13(15)8-10(2)3/h1,5-7,9-10,13H,8,15H2,2-3H3,(H,16,17)/t13-/m0/s1
AuxInfo	1/1/N:1,10,11,2,3,4,5,12,6,14,7,8,13,9,15,16,17/E:(2,3)/F:m/E:m/rA:35cCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s2s4d6;d5s6;;;;;s9s12;s10s11s12;s13;s8s9;d9;s1;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s15;s15;s16;/rC:2.5981,-.505,0;1.7328,-.0038,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;-1.866,6.5104,0;-.866,7.5104,0;-.866,5.5104,0;-.866,4.5104,0;-.866,6.5104,0;-1.866,4.5104,0;0,3.0104,0;-1.7321,3.0104,0;3.0307,-.7556,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.866,6.0104,0;-2.366,6.5104,0;-1.866,7.0104,0;-1.366,7.5104,0;-.366,7.5104,0;-.866,8.0104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,4.5104,0;-.366,6.5104,0;-2.116,4.0774,0;-2.116,4.9434,0;.433,3.2604,0;
Duplicates	CHEMBL5190320_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190320_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190320_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190320_p0.sdf