CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190320_p7 (2532522)

Formula C₁₄H₁₉N₂O

MW 231.32

InChIKey YLWSHEIFCNBEPM-VQTGBWLWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 1.336

PSA 56.74

MR 71.8828

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.30692

PM7_Total_Energy_ev -2636.30954

PM7_Electronic_Energy_ev -17511.99486

PM7_Dipole_Debye 12.91662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.848

PM7_LUMO_Energy_ev -3.819

PM7_COSMO_Area_square_ang 291.64

PM7_COSMO_Volue_cubic_ang 311.52

PM7_Electron_Affinity_ev 3.819

PM7_Ionization_Energy_ev 11.848

PM7_Energy_Gap_ev 8.029

PM7_Global_Hardness_ev 4.0145

PM7_Global_Softness_ev 0.24909702329057168

PM7_Chemical_Potential_ev -7.8335

PM7_Electronigativity_ev 7.8335

PM7_Back_Donation_Energy_ev -1.003625

PM7_Electrophilicity_ev 7.64276027525221

OPENEYE_Name [(1~{S})-1-[(3-ethynylphenyl)carbamoyl]-3-methyl-butyl]ammonium

SMILES C#Cc1cccc(c1)NC(=O)C(CC(C)C)[NH3+]

Canonical_SMILES C#Cc1cccc(c1)NC(=O)[C@H](CC(C)C)[NH3+]

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)/p+1/fC14H19N2O/h15-16H/q+1

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)/p+1/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:36cCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHH/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;s15;/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;1.134,5.5104,0;2.134,4.5104,0;.134,4.5104,0;-.866,4.5104,0;1.134,4.5104,0;-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;.634,5.5104,0;1.634,5.5104,0;1.134,6.0104,0;2.134,5.0104,0;2.134,4.0104,0;2.634,4.5104,0;.134,5.0104,0;.134,4.0104,0;-.866,5.0104,0;1.134,4.0104,0;-1.866,4.0104,0;-1.866,5.0104,0;.433,3.2604,0;-2.366,4.5104,0;

Duplicates CHEMBL5190320_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190320_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190320_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190320_p7.sdf

Formula	C₁₄H₁₉N₂O
MW	231.32
InChIKey	YLWSHEIFCNBEPM-VQTGBWLWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	1.336
PSA	56.74
MR	71.8828
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.30692
PM7_Total_Energy_ev	-2636.30954
PM7_Electronic_Energy_ev	-17511.99486
PM7_Dipole_Debye	12.91662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.848
PM7_LUMO_Energy_ev	-3.819
PM7_COSMO_Area_square_ang	291.64
PM7_COSMO_Volue_cubic_ang	311.52
PM7_Electron_Affinity_ev	3.819
PM7_Ionization_Energy_ev	11.848
PM7_Energy_Gap_ev	8.029
PM7_Global_Hardness_ev	4.0145
PM7_Global_Softness_ev	0.24909702329057168
PM7_Chemical_Potential_ev	-7.8335
PM7_Electronigativity_ev	7.8335
PM7_Back_Donation_Energy_ev	-1.003625
PM7_Electrophilicity_ev	7.64276027525221
OPENEYE_Name	[(1~{S})-1-[(3-ethynylphenyl)carbamoyl]-3-methyl-butyl]ammonium
SMILES	C#Cc1cccc(c1)NC(=O)C(CC(C)C)[NH3+]
Canonical_SMILES	C#Cc1cccc(c1)NC(=O)[C@H](CC(C)C)[NH3+]
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)/p+1/fC14H19N2O/h15-16H/q+1
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)/p+1/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:36cCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHH/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;s15;/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;1.134,5.5104,0;2.134,4.5104,0;.134,4.5104,0;-.866,4.5104,0;1.134,4.5104,0;-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;.634,5.5104,0;1.634,5.5104,0;1.134,6.0104,0;2.134,5.0104,0;2.134,4.0104,0;2.634,4.5104,0;.134,5.0104,0;.134,4.0104,0;-.866,5.0104,0;1.134,4.0104,0;-1.866,4.0104,0;-1.866,5.0104,0;.433,3.2604,0;-2.366,4.5104,0;
Duplicates	CHEMBL5190320_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190320_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190320_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190320_p7.sdf