CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198699 (2541622)

Formula C₂₁H₂₁FN₄O₃

MW 396.42

InChIKey YRRCEBOJVGFREY-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 2.9366

PSA 86.11

MR 104.294

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.12884

PM7_Total_Energy_ev -4957.92213

PM7_Electronic_Energy_ev -41032.78458

PM7_Dipole_Debye 2.9168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.233

PM7_LUMO_Energy_ev -0.468

PM7_COSMO_Area_square_ang 386.51

PM7_COSMO_Volue_cubic_ang 477.74

PM7_Electron_Affinity_ev 0.468

PM7_Ionization_Energy_ev 9.233

PM7_Energy_Gap_ev 8.765

PM7_Global_Hardness_ev 4.3825

PM7_Global_Softness_ev 0.22818026240730177

PM7_Chemical_Potential_ev -4.8505

PM7_Electronigativity_ev 4.8505

PM7_Back_Donation_Energy_ev -1.095625

PM7_Electrophilicity_ev 2.6842384768967484

OPENEYE_Name methyl (2~{R})-2-[[(2~{S})-2-(3-fluoro-4-phenyl-phenyl)propanoyl]amino]-3-(1,2,4-triazol-1-yl)propanoate

SMILES c1ccc(cc1)c2ccc(cc2F)C(C(=O)NC(C(=O)OC)Cn3cncn3)C

Canonical_SMILES COC(=O)[C@@H](Cn1cncn1)NC(=O)[C@H](c1ccc(c(c1)F)c1ccccc1)C

InChI 1/C21H21FN4O3/c1-14(16-8-9-17(18(22)10-16)15-6-4-3-5-7-15)20(27)25-19(21(28)29-2)11-26-13-23-12-24-26/h3-10,12-14,19H,11H2,1-2H3,(H,25,27)/f/h25H

InChI_3D 1S/C21H21FN4O3/c1-14(16-8-9-17(18(22)10-16)15-6-4-3-5-7-15)20(27)25-19(21(28)29-2)11-26-13-23-12-24-26/h3-10,12-14,19H,11H2,1-2H3,(H,25,27)/t14-,19+/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,7,6,8,19,9,10,20,11,13,12,14,21,15,16,29,22,23,25,24,26,27,28/E:(4,5)(6,7)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;s6s11;s7d8;s8d12;;;;;;s13s15s17;s16s19;s9d10;d9;s10s19s23;s15s21;d15;d16;s16s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s25;/rC:8.762,3.4276,0;8.267,4.2965,0;8.262,2.5615,0;7.2618,4.2994,0;7.2568,2.5644,0;5.249,2.5657,0;4.249,2.5685,0;4.2489,4.3036,0;;-1.308,.9518,0;6.7516,3.4334,0;5.7516,3.4363,0;3.7464,3.4331,0;5.2541,4.3096,0;.9964,3.4289,0;-.5064,5.2926,0;1.9979,2.4304,0;.3573,6.7939,0;-.5034,3.2926,0;1.9964,3.4304,0;-.5049,4.2926,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;.4951,4.2941,0;.4977,2.5621,0;-1.3732,5.7913,0;.3588,5.7939,0;5.754,5.1757,0;9.262,3.4262,0;8.5188,4.7285,0;8.5114,2.1282,0;7.0143,4.7339,0;7.0068,2.1314,0;5.4984,2.1323,0;3.999,2.1355,0;3.9976,4.7359,0;.2934,-.4049,0;-1.7836,1.1061,0;2.4979,2.4312,0;1.4979,2.4296,0;1.9987,1.9304,0;.8573,6.7947,0;-.1427,6.7932,0;.3565,7.2939,0;-.0034,3.2934,0;-1.0034,3.2918,0;1.9957,3.9304,0;-1.0049,4.2918,0;.7444,4.7275,0;

Duplicates CHEMBL5198699

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198699.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198699.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198699.sdf

Formula	C₂₁H₂₁FN₄O₃
MW	396.42
InChIKey	YRRCEBOJVGFREY-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	2.9366
PSA	86.11
MR	104.294
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.12884
PM7_Total_Energy_ev	-4957.92213
PM7_Electronic_Energy_ev	-41032.78458
PM7_Dipole_Debye	2.9168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.233
PM7_LUMO_Energy_ev	-0.468
PM7_COSMO_Area_square_ang	386.51
PM7_COSMO_Volue_cubic_ang	477.74
PM7_Electron_Affinity_ev	0.468
PM7_Ionization_Energy_ev	9.233
PM7_Energy_Gap_ev	8.765
PM7_Global_Hardness_ev	4.3825
PM7_Global_Softness_ev	0.22818026240730177
PM7_Chemical_Potential_ev	-4.8505
PM7_Electronigativity_ev	4.8505
PM7_Back_Donation_Energy_ev	-1.095625
PM7_Electrophilicity_ev	2.6842384768967484
OPENEYE_Name	methyl (2~{R})-2-[[(2~{S})-2-(3-fluoro-4-phenyl-phenyl)propanoyl]amino]-3-(1,2,4-triazol-1-yl)propanoate
SMILES	c1ccc(cc1)c2ccc(cc2F)C(C(=O)NC(C(=O)OC)Cn3cncn3)C
Canonical_SMILES	COC(=O)[C@@H](Cn1cncn1)NC(=O)[C@H](c1ccc(c(c1)F)c1ccccc1)C
InChI	1/C21H21FN4O3/c1-14(16-8-9-17(18(22)10-16)15-6-4-3-5-7-15)20(27)25-19(21(28)29-2)11-26-13-23-12-24-26/h3-10,12-14,19H,11H2,1-2H3,(H,25,27)/f/h25H
InChI_3D	1S/C21H21FN4O3/c1-14(16-8-9-17(18(22)10-16)15-6-4-3-5-7-15)20(27)25-19(21(28)29-2)11-26-13-23-12-24-26/h3-10,12-14,19H,11H2,1-2H3,(H,25,27)/t14-,19+/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,7,6,8,19,9,10,20,11,13,12,14,21,15,16,29,22,23,25,24,26,27,28/E:(4,5)(6,7)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;s6s11;s7d8;s8d12;;;;;;s13s15s17;s16s19;s9d10;d9;s10s19s23;s15s21;d15;d16;s16s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s25;/rC:8.762,3.4276,0;8.267,4.2965,0;8.262,2.5615,0;7.2618,4.2994,0;7.2568,2.5644,0;5.249,2.5657,0;4.249,2.5685,0;4.2489,4.3036,0;;-1.308,.9518,0;6.7516,3.4334,0;5.7516,3.4363,0;3.7464,3.4331,0;5.2541,4.3096,0;.9964,3.4289,0;-.5064,5.2926,0;1.9979,2.4304,0;.3573,6.7939,0;-.5034,3.2926,0;1.9964,3.4304,0;-.5049,4.2926,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;.4951,4.2941,0;.4977,2.5621,0;-1.3732,5.7913,0;.3588,5.7939,0;5.754,5.1757,0;9.262,3.4262,0;8.5188,4.7285,0;8.5114,2.1282,0;7.0143,4.7339,0;7.0068,2.1314,0;5.4984,2.1323,0;3.999,2.1355,0;3.9976,4.7359,0;.2934,-.4049,0;-1.7836,1.1061,0;2.4979,2.4312,0;1.4979,2.4296,0;1.9987,1.9304,0;.8573,6.7947,0;-.1427,6.7932,0;.3565,7.2939,0;-.0034,3.2934,0;-1.0034,3.2918,0;1.9957,3.9304,0;-1.0049,4.2918,0;.7444,4.7275,0;
Duplicates	CHEMBL5198699
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198699.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198699.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198699.sdf