CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105741 (5957)

Formula C₂₀H₁₉NO₄

MW 337.37

InChIKey BRZQWGMBJRTGOR-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 2.2356

PSA 75.63

MR 93.7235

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.29944

PM7_Total_Energy_ev -4079.03607

PM7_Electronic_Energy_ev -29195.91339

PM7_Dipole_Debye 4.3621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.222

PM7_LUMO_Energy_ev -0.344

PM7_COSMO_Area_square_ang 378.72

PM7_COSMO_Volue_cubic_ang 415.47

PM7_Electron_Affinity_ev 0.344

PM7_Ionization_Energy_ev 9.222

PM7_Energy_Gap_ev 8.878

PM7_Global_Hardness_ev 4.439

PM7_Global_Softness_ev 0.22527596305474207

PM7_Chemical_Potential_ev -4.783

PM7_Electronigativity_ev 4.783

PM7_Back_Donation_Energy_ev -1.10975

PM7_Electrophilicity_ev 2.576829128182023

OPENEYE_Name (2~{S})-2-[(2-methoxyacetyl)amino]-3-[4-(2-phenylethynyl)phenyl]propanoic acid

SMILES C(#Cc1ccc(cc1)CC(C(=O)O)NC(=O)COC)c2ccccc2

Canonical_SMILES COCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)C#Cc1ccccc1

InChI 1/C20H19NO4/c1-25-14-19(22)21-18(20(23)24)13-17-11-9-16(10-12-17)8-7-15-5-3-2-4-6-15/h2-6,9-12,18H,13-14H2,1H3,(H,21,22)(H,23,24)/f/h21,23H

InChI_3D 1S/C20H19NO4/c1-25-14-19(22)21-18(20(23)24)13-17-11-9-16(10-12-17)8-7-15-5-3-2-4-6-15/h2-6,9-12,18H,13-14H2,1H3,(H,21,22)(H,23,24)/t18-/m0/s1

AuxInfo 1/1/N:17,3,4,5,6,7,1,2,8,9,10,11,18,19,12,13,14,20,15,16,21,22,23,24,25/E:(3,4)(5,6)(9,10)(11,12)(23,24)/F:17,3,4,5,6,7,1,2,8,9,10,11,18,19,12,13,14,20,15,16,21,22,24,23,25/E:(3,4)(5,6)(9,10)(11,12)/rA:44cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;s1d6s7;s2s8d9;s10d11;;;;s14;s15;s16s18;s15s20;d15;d16;s16;s17s19;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s19;s19;s20;s21;s24;/rC:0,3.0104,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;0,2.0104,0;0,5.0104,0;0,7.0208,0;1.5,9.8868,0;-1,9.0208,0;4.5,9.8868,0;0,8.0208,0;2.5,9.8868,0;0,9.0208,0;1,9.0208,0;1,10.7529,0;-1.5,9.8868,0;-1.5,8.1548,0;3.5,9.8868,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;4.5,10.3868,0;4.5,9.3868,0;5,9.8868,0;-.5,8.0208,0;.5,8.0208,0;2.5,10.3868,0;2.5,9.3868,0;0,9.5208,0;1.25,8.5878,0;-2,8.1548,0;

Duplicates CHEMBL105741

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105741.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105741.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105741.sdf

Formula	C₂₀H₁₉NO₄
MW	337.37
InChIKey	BRZQWGMBJRTGOR-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	2.2356
PSA	75.63
MR	93.7235
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.29944
PM7_Total_Energy_ev	-4079.03607
PM7_Electronic_Energy_ev	-29195.91339
PM7_Dipole_Debye	4.3621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.222
PM7_LUMO_Energy_ev	-0.344
PM7_COSMO_Area_square_ang	378.72
PM7_COSMO_Volue_cubic_ang	415.47
PM7_Electron_Affinity_ev	0.344
PM7_Ionization_Energy_ev	9.222
PM7_Energy_Gap_ev	8.878
PM7_Global_Hardness_ev	4.439
PM7_Global_Softness_ev	0.22527596305474207
PM7_Chemical_Potential_ev	-4.783
PM7_Electronigativity_ev	4.783
PM7_Back_Donation_Energy_ev	-1.10975
PM7_Electrophilicity_ev	2.576829128182023
OPENEYE_Name	(2~{S})-2-[(2-methoxyacetyl)amino]-3-[4-(2-phenylethynyl)phenyl]propanoic acid
SMILES	C(#Cc1ccc(cc1)CC(C(=O)O)NC(=O)COC)c2ccccc2
Canonical_SMILES	COCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)C#Cc1ccccc1
InChI	1/C20H19NO4/c1-25-14-19(22)21-18(20(23)24)13-17-11-9-16(10-12-17)8-7-15-5-3-2-4-6-15/h2-6,9-12,18H,13-14H2,1H3,(H,21,22)(H,23,24)/f/h21,23H
InChI_3D	1S/C20H19NO4/c1-25-14-19(22)21-18(20(23)24)13-17-11-9-16(10-12-17)8-7-15-5-3-2-4-6-15/h2-6,9-12,18H,13-14H2,1H3,(H,21,22)(H,23,24)/t18-/m0/s1
AuxInfo	1/1/N:17,3,4,5,6,7,1,2,8,9,10,11,18,19,12,13,14,20,15,16,21,22,23,24,25/E:(3,4)(5,6)(9,10)(11,12)(23,24)/F:17,3,4,5,6,7,1,2,8,9,10,11,18,19,12,13,14,20,15,16,21,22,24,23,25/E:(3,4)(5,6)(9,10)(11,12)/rA:44cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;s1d6s7;s2s8d9;s10d11;;;;s14;s15;s16s18;s15s20;d15;d16;s16;s17s19;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s19;s19;s20;s21;s24;/rC:0,3.0104,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;0,2.0104,0;0,5.0104,0;0,7.0208,0;1.5,9.8868,0;-1,9.0208,0;4.5,9.8868,0;0,8.0208,0;2.5,9.8868,0;0,9.0208,0;1,9.0208,0;1,10.7529,0;-1.5,9.8868,0;-1.5,8.1548,0;3.5,9.8868,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;4.5,10.3868,0;4.5,9.3868,0;5,9.8868,0;-.5,8.0208,0;.5,8.0208,0;2.5,10.3868,0;2.5,9.3868,0;0,9.5208,0;1.25,8.5878,0;-2,8.1548,0;
Duplicates	CHEMBL105741
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105741.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105741.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105741.sdf