CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189895_s0 (104008)

Formula C₁₄H₁₉NO₃

MW 249.31

InChIKey YXQLJEQFZUMUPB-KJQBJTEXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.3796

PSA 66.4

MR 69.8305

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.66887

PM7_Total_Energy_ev -3049.22266

PM7_Electronic_Energy_ev -20136.21875

PM7_Dipole_Debye 4.51213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.801

PM7_LUMO_Energy_ev -0.049

PM7_COSMO_Area_square_ang 296.41

PM7_COSMO_Volue_cubic_ang 315.68

PM7_Electron_Affinity_ev 0.049

PM7_Ionization_Energy_ev 9.801

PM7_Energy_Gap_ev 9.752

PM7_Global_Hardness_ev 4.876

PM7_Global_Softness_ev 0.20508613617719443

PM7_Chemical_Potential_ev -4.925

PM7_Electronigativity_ev 4.925

PM7_Back_Donation_Energy_ev -1.219

PM7_Electrophilicity_ev 2.4872462059064806

OPENEYE_Name (2~{S})-2-(pentanoylamino)-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)NC(=O)CCCC

Canonical_SMILES CCCCC(=O)N[C@H](C(=O)O)Cc1ccccc1

InChI 1/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18)/f/h15,17H

InChI_3D 1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1

AuxInfo 1/1/N:9,12,13,1,2,3,4,5,11,10,6,14,7,8,15,16,17,18/E:(5,6)(7,8)(17,18)/F:9,12,13,1,2,3,4,5,11,10,6,14,7,8,15,16,18,17/E:(5,6)(7,8)/rA:37cCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s9;s11s12;s8s10;s7s14;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,4.8764,0;-1,4.0104,0;5.5,4.8764,0;0,3.0104,0;2.5,4.8764,0;4.5,4.8764,0;3.5,4.8764,0;0,4.0104,0;1,4.0104,0;1,5.7425,0;-1.5,4.8764,0;-1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5,5.3764,0;5.5,4.3764,0;6,4.8764,0;-.5,3.0104,0;.5,3.0104,0;2.5,5.3764,0;2.5,4.3764,0;4.5,4.3764,0;4.5,5.3764,0;3.5,5.3764,0;3.5,4.3764,0;0,4.5104,0;1.25,3.5774,0;-2,3.1444,0;

Duplicates ChEBI189895_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189895_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189895_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189895_s0.sdf

Formula	C₁₄H₁₉NO₃
MW	249.31
InChIKey	YXQLJEQFZUMUPB-KJQBJTEXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.3796
PSA	66.4
MR	69.8305
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.66887
PM7_Total_Energy_ev	-3049.22266
PM7_Electronic_Energy_ev	-20136.21875
PM7_Dipole_Debye	4.51213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.801
PM7_LUMO_Energy_ev	-0.049
PM7_COSMO_Area_square_ang	296.41
PM7_COSMO_Volue_cubic_ang	315.68
PM7_Electron_Affinity_ev	0.049
PM7_Ionization_Energy_ev	9.801
PM7_Energy_Gap_ev	9.752
PM7_Global_Hardness_ev	4.876
PM7_Global_Softness_ev	0.20508613617719443
PM7_Chemical_Potential_ev	-4.925
PM7_Electronigativity_ev	4.925
PM7_Back_Donation_Energy_ev	-1.219
PM7_Electrophilicity_ev	2.4872462059064806
OPENEYE_Name	(2~{S})-2-(pentanoylamino)-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NC(=O)CCCC
Canonical_SMILES	CCCCC(=O)N[C@H](C(=O)O)Cc1ccccc1
InChI	1/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18)/f/h15,17H
InChI_3D	1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1
AuxInfo	1/1/N:9,12,13,1,2,3,4,5,11,10,6,14,7,8,15,16,17,18/E:(5,6)(7,8)(17,18)/F:9,12,13,1,2,3,4,5,11,10,6,14,7,8,15,16,18,17/E:(5,6)(7,8)/rA:37cCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s9;s11s12;s8s10;s7s14;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,4.8764,0;-1,4.0104,0;5.5,4.8764,0;0,3.0104,0;2.5,4.8764,0;4.5,4.8764,0;3.5,4.8764,0;0,4.0104,0;1,4.0104,0;1,5.7425,0;-1.5,4.8764,0;-1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5,5.3764,0;5.5,4.3764,0;6,4.8764,0;-.5,3.0104,0;.5,3.0104,0;2.5,5.3764,0;2.5,4.3764,0;4.5,4.3764,0;4.5,5.3764,0;3.5,5.3764,0;3.5,4.3764,0;0,4.5104,0;1.25,3.5774,0;-2,3.1444,0;
Duplicates	ChEBI189895_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189895_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189895_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189895_s0.sdf